This article contains crystal structure data used in the article crystal structure of boron-rich metal borides.
Table I
Structure data for YAlB14[1]
| Atom |
Site |
x |
y |
z |
Occ.* |
biso(Å2)
|
| Y |
8i |
0.02511(8) |
1/4 |
0.64217(3) |
0.310(1) |
Anisotropic
|
| Al |
4c |
1/4 |
1/4 |
1/4 |
0.708(3) |
Anisotropic
|
| B1 |
8h |
0 |
0.1660(1) |
0.9682(1) |
1 |
0.35(1)
|
| B2 |
8h |
0 |
0.1520(1) |
0.3745(1)) |
1 |
0.39(1)
|
| B3 |
8h |
0 |
0.0882(1) |
0.1704(1) |
1 |
0.35(1)
|
| B4 |
16i |
0.1602(1) |
0.05917(6) |
0.83757(7) |
1 |
0.34(1)
|
| B5 |
16j |
0.2482(1) |
0.08028(6) |
0.45487(8) |
1 |
0.35(1)
|
- Chemical composition can be calculated as Y0.62Al0.71B14.[2]
Anisotropic displacement parameters for YAlB14[1]
| Atom |
U11(Å2) |
U22(Å2) |
U33(Å2) |
U13(Å2)
|
| Y |
0.087(2) |
0.00446(8) |
0.00466(8) |
−0.00045(9)
|
| Al |
0.0112(3) |
0.0053(2) |
0.0196(3) |
0.0108(2)
|
Table II
Structure data for YB62[3]
| Atom |
Site |
x |
y |
z |
Occ.* |
Ueq.(Å2)
|
| B1 |
96i |
0 |
0.0374(2) |
0.0594(1) |
1.0 |
0.0101(7)
|
| B2 |
96i |
0 |
0.0759(2) |
0.1171(2) |
1.0 |
0.0118(7)
|
| B3 |
96i |
0 |
0.0387(2) |
0.1809(2) |
1.0 |
0.0115(7)
|
| B4 |
96i |
0 |
0.1486(1) |
0.2418(1) |
1.0 |
0.0098(7)
|
| B5 |
96i |
0 |
0.1855(2) |
0.1715(2) |
1.0 |
0.0112(7)
|
| B6 |
192j |
0.0389(1) |
0.1401(1) |
0.1220(1) |
1.0 |
0.0137(6)
|
| B7 |
192j |
0.0395(1) |
0.0816(1) |
0.2291(1) |
1.0 |
0.0120(6)
|
| B8 |
192j |
0.0630(1) |
0.0775(1) |
0.1586(1) |
1.0 |
0.0129(6)
|
| B9 |
192j |
0.0635(1) |
0.1455(1) |
0.1948(1) |
1.0 |
0.0137(6)
|
| B10 |
192j |
0.1328(3) |
0.1744(3) |
0.1975(3) |
0.758(19) |
0.0412(20)
|
| B11 |
192j |
0.2314(4) |
0.1607(3) |
0.3021(4) |
0.531(14) |
0.0427(24)
|
| B12 |
192j |
0.1733(4) |
0.1273(4) |
0.2581(5) |
0.293(17) |
0.0207(35)
|
| B13 |
64g |
0.2337(8) |
0.2337(8) |
0.2337(8) |
0.076(6) |
0.0395(98)
|
| Y1 |
48f |
0.0542(3) |
0.25 |
0.25 |
0.437(9) |
0.0110(9)
|
| Y2 |
48f |
0.0725(11) |
0.25 |
0.25 |
0.110(12) |
0.0414(43)
|
Table III
Structure data for YB41Si1.2a[4]
| Atom |
Site |
x |
y |
z |
Occ.* |
biso(Å2)
|
| B1.1 |
8i |
0.4362(2) |
0.5491(2) |
0.0938(3) |
1 |
0.12(5)
|
| B1.2 |
8i |
0.4660(2) |
0.4610(2) |
0.1572(3) |
1 |
0.15(5)
|
| B1.3 |
4g |
0.4063(3) |
0.4711(3) |
0 |
1 |
0.19(7)
|
| B1.4 |
4g |
0.4852(3) |
0.4078(3) |
0 |
1 |
0.14(6)
|
| B2.1 |
8i |
0.2326(2) |
0.4909(2) |
0.0981(3) |
1 |
0.14(5)
|
| B2.2 |
8i |
0.2101(2) |
0.3281(2) |
0.0956(3) |
1 |
0.13(5)
|
| B2.3 |
8i |
0.1664(2) |
0.4147(2) |
0.1632(3) |
1 |
0.19(5)
|
| B2.4 |
8i |
0.2749(2) |
0.4005(2) |
0.1586(3) |
1 |
0.13(4)
|
| B2.5 |
4g |
0.1293(3) |
0.3702(3) |
0 |
1 |
0.11(6)
|
| B2.6 |
4g |
0.1379(3) |
0.4694(3) |
0 |
1 |
0.11(6)
|
| B2.7 |
4g |
0.3106(3) |
0.4451(3) |
0 |
1 |
0.15(7)
|
| B2.8 |
4g |
0.2972(3) |
0.3466(3) |
0 |
1 |
0.20(7)
|
| B3.1 |
8i |
0.3793(2) |
0.1879(2) |
0.0975(3) |
1 |
0.19(5)
|
| B3.2 |
8i |
0.5354(2) |
0.2580(2) |
0.0946(3) |
1 |
0.13(5)
|
| B3.3 |
8i |
0.4823(2) |
0.1772(2) |
0.1640(3) |
1 |
0.11(4)
|
| B3.4 |
8i |
0.4350(2) |
0.2693(2) |
0.1584(3) |
1 |
0.12(5)
|
| B3.5 |
4g |
0.4501(3) |
0.1247(3) |
0 |
1 |
0.19(6)
|
| B3.6 |
4g |
0.3728(3) |
0.2753(3) |
0 |
1 |
0.28(7)
|
| B3.7 |
4g |
0.4682(3) |
0.3146(3) |
0 |
1 |
0.12(6)
|
| B3.8 |
4g |
0.5424(3) |
0.1724(3) |
0 |
1 |
0.14(6)
|
| B4.1 |
8i |
0.2006(2) |
0.1543(2) |
0.0880(3) |
1 |
0.16(5)
|
| B4.2 |
8i |
0.1315(2) |
0.0978(2) |
0.1785(3) |
1 |
0.09(4)
|
| B4.3 |
8i |
0.1156(2) |
0.1965(2) |
0.1737(3) |
1 |
0.18(5)
|
| B4.4 |
8i |
0.2107(2) |
0.2414(2) |
0.1753(3) |
1 |
0.15(4)
|
| B4.5 |
8i |
0.2905(2) |
0.1676(2) |
0.1833(3) |
1 |
0.10(4)
|
| B4.6 |
8i |
0.2377(2) |
0.0745(2) |
0.1817(3) |
1 |
0.15(4)
|
| B4.7 |
8i |
0.1741(2) |
0.0671(2) |
0.3370(3) |
1 |
0.23(5)
|
| B4.8 |
8i |
0.0972(2) |
0.1445(2) |
0.3316(3) |
1 |
0.15(5)
|
| B4.9 |
84i |
0.1508(2) |
0.2379(2) |
0.3301(3) |
1 |
0.11(4)
|
| B4.10 |
8i |
0.2612(2) |
0.2215(2) |
0.3352(3) |
1 |
0.15(4)
|
| B4.11 |
8i |
0.2720(2) |
0.1169(2) |
0.3434(3) |
1 |
0.20(5)
|
| B4.12 |
8i |
0.1884(2) |
0.1594(2) |
0.4149(3) |
1 |
0.28(5)
|
| B5.1 |
8i |
0.1150(2) |
0.4078(2) |
0.3354(3) |
1 |
0.19(5)
|
| B5.2 |
8i |
0.1066(2) |
0.3127(2) |
0.4060(3) |
1 |
0.18(5)
|
| B5.3 |
8i |
0.0255(2) |
0.4553(2) |
0.4053(3) |
1 |
0.20(5)
|
| B5.4 |
8i |
0.0175(2) |
0.3589(2) |
0.3358(3) |
1 |
0.18(4)
|
| B5.5 |
4h |
0.4628(3) |
0.1121(3) |
1/2 |
1 |
0.27(7)
|
| B5.6 |
4h |
0.1675(3) |
0.3812(3) |
1/2 |
1 |
0.39(7)
|
| B5.7 |
4h |
0.1202(3) |
0.4681(3) |
1/2 |
1 |
0.31(7)
|
| B5.8 |
4h |
0.0108(3) |
0.3023(3) |
1/2 |
1 |
0.28(7)
|
| B6.1 |
8i |
0.3311(2) |
0.3858(2) |
0.3061(3) |
1 |
0.19(4)
|
| B6.2 |
8i |
0.3530(2) |
0.4752(2) |
0.4064(3) |
1 |
0.35(5)
|
| B6.3 |
8i |
0.4294(2) |
0.4214(2) |
0.3063(3) |
1 |
0.14(4)
|
| B6.4 |
8i |
0.4150(2) |
0.3223(2) |
0.3052(3) |
1 |
0.18(4)
|
| B6.5 |
8i |
0.5013(2) |
0.3652(2) |
0.4046(3) |
1 |
0.20(4)
|
| B6.6 |
8i |
0.3268(2) |
0.2925(2) |
0.4058(3) |
1 |
0.43(5)
|
| Si6.7b |
4h |
0.2784(3) |
0.3866(3) |
1/2 |
0.575(6) |
0.22(6)
|
| B6.7b |
4h |
0.2785(13) |
0.3961(11) |
1/2 |
0.425(6) |
0.22(6)
|
| Si6.8c |
4h |
0.4429(3) |
0.2787(3) |
1/2 |
0.478(6) |
0.17(7)
|
| B6.8c |
4h |
0.4492(11) |
0.2818(12) |
1/2 |
0.522(6) |
0.17(7)
|
| Si6.9d |
4h |
0.4655(3) |
0.4626(3) |
1/2 |
0.440(6) |
0.17(8)
|
| B6.9d |
4h |
0.4589(9) |
0.4537(7) |
1/2 |
0.560(60) |
0.17(8)
|
| B7.1 |
8i |
0.3911(4) |
0.3747(4) |
0.1181(8) |
1 |
0.30e
|
| B7.2 |
8i |
0.3182(17) |
0.2183(16) |
0.502(31) |
0.46(1) |
0.30e
|
| B7.3 |
4g |
0.4569(3) |
0.0212(2) |
0 |
0.23(1) |
0.30e
|
| B7.4 |
4g |
0.0766(4) |
0.1555(6) |
0 |
0.29(1) |
0.30e
|
| B7.5 |
4g |
0.1438(11) |
0.2507(11) |
0 |
0.18(1) |
0.30e
|
| B7.6 |
4g |
0.2552(10) |
0.2629(9) |
0 |
0.43(1) |
0.30e
|
| B7.7 |
4h |
0.2054(15) |
0.0230(14) |
1/2 |
0.08(1) |
0.30e
|
| Y |
8i |
0.39628(1) |
0.05199(1) |
0.22964(3) |
1 |
0.22f
|
| Si |
4h |
0.34402(8) |
0.07974(8) |
1/2 |
0.798(6) |
0.29f
|
a The number n in the atom designation Bn,n refers to the B12-nth icosahedron to which the Bn,n belongs. Si6.n and B6.n belong to the B12Si3 unit.
b,c,d The Si and B sites are in the same interstice, which is assumed to be fully occupied by both Si and B atoms with occupancies of Occ.(Si) and Occ.(B), respectively, where Occ.(Si)+Occ.(B) = 1. Position of the boron atom was adjusted independently by fixing the thermal parameters at the same value as for the Si atom in the same interstice.
e The temperature factor is fixed at this value.
f Equivalent isotropic temperature factor. It was calculated from the relation Beq. = 4/3(a2β11 + b2β22 + c2β33).
Table IVa
Structure data for homologous compounds.
a. Structure data of ScB15.5CN[5]
| Atom |
Site |
x |
y |
z |
Occ.* |
Ueq.(nm2×103)
|
| Sc |
2d |
1/3 |
2/3 |
0.4426(1) |
0.93(1) |
16.1(4)
|
| B1 |
6i |
0.4909(4) |
0.5091(2) |
0.2177(2) |
1 |
3.8(4)
|
| B2 |
6i |
0.5580(1) |
0.4420(2) |
0.0612(1) |
1 |
3.5(4)
|
| B3 |
6i |
0.7737(2) |
0.2263(2) |
0.3175(2) |
1 |
4.5(4)
|
| B4 |
6i |
0.8383(4) |
0.1617(2) |
0.1611(2) |
1 |
4.2(4)
|
| B5 |
6i |
0.8945(2) |
0.1055(2) |
0.4331(2) |
1 |
4.8(4)
|
| B6 |
1a |
0 |
0 |
0 |
1 |
5(1)
|
| C |
2c |
0 |
0 |
0.1338(3) |
1 |
4.1(9)
|
| N |
2d |
1/3 |
2/3 |
0.2446(3) |
1 |
6.1(8)
|
- The sum of those values was fixed at 1.0.
Table IVb
b. Structure data of YB22C2N[6]
| Atom |
Site |
x |
y |
z |
Occ.* |
biso(Å3)
|
| Y |
6c |
0 |
0 |
0.349(2) |
0.74(4) |
0.62(5)
|
| B1 |
18h |
0.223(6) |
−0.223(6) |
0.442(3) |
1.0 |
2.37(0)
|
| B2 |
18h |
0.557(2) |
0.442(8) |
0.349(4) |
1.0 |
2.37(0)
|
| B3 |
18h |
0.151(8) |
0.303(6) |
0.404(3) |
1.0 |
2.37(0)
|
| B4 |
18h |
0.438(0) |
0.562(0) |
0.379(0) |
1.0 |
2.37(0)
|
| B5 |
6c |
2/3 |
1/3 |
0.454(2) |
1.01(4) |
2.50(4)
|
| B6 |
18h |
0.499(6) |
0.500(4) |
0.417(5) |
1.0 |
2.37(0)
|
| B7 |
18h |
0.102(1) |
−0.102(1) |
0.468(5) |
1.0 |
3.37(0)
|
| B8 |
18h |
0.334(9) |
0.167(4) |
0.494(7) |
1.0 |
2.37(0)
|
| C1 |
6c |
2/3 |
1/3 |
0.485(8) |
1.16(4) |
3.19(0)
|
| C2 |
6c |
2/3 |
1/3 |
0.423(2) |
0.99(6) |
3.19(0)
|
| N |
6c |
0 |
0 |
0.401(3) |
0.84(0) |
0.95(8)
|
Table IVc
c. Structure data of YB28.5C4[7]
| Atom |
Site |
x |
y |
z |
Occ.* |
Ueq.(nm2×103)
|
| Y1 |
6c |
0 |
0 |
0.3200(1) |
0.83(9) |
7(1)
|
| C2 |
6c |
0 |
0 |
0.2787(2) |
1.12(1) |
6(3)
|
| C3 |
6c |
2/3 |
1/3 |
0.2129(2) |
1.06(2) |
5(3)
|
| C4 |
6c |
2/3 |
1/3 |
0.2639(2) |
1.05(3) |
11(3)
|
| B5 |
6c |
2/3 |
1/3 |
0.2385(3) |
1.12(1) |
17(4)
|
| C6 |
6c |
1/3 |
−1/3 |
0.1922(2) |
1.08(5) |
11(3)
|
| B7 |
3b |
1/3 |
−1/3 |
1/6 |
1.08(0) |
13(6)
|
| B8 |
18h |
0.1096(8) |
−0.1096(8) |
0.2265(1) |
1.0 |
2(1)
|
| B9 |
18h |
0.2136(17) |
0.1068(8) |
0.3677(1) |
1.0 |
4(1)
|
| B10 |
18h |
0.2177(18) |
0.1089(9) |
0.1780(1) |
1.0 |
3(1)
|
| B11 |
18h |
0.1703(8) |
−0.1703(8) |
0.1968(1) |
1.0 |
3(1)
|
| B12 |
18h |
0.2255(8) |
0.4511(17) |
0.2498(1) |
1.0 |
3(1)
|
| B13 |
18h |
0.4631(17) |
0.2316(8) |
0.3462(1) |
1.0 |
3(1)
|
| B14 |
18h |
0.1632(8) |
0.3263(17) |
0.2795(1) |
1.0 |
3(1)
|
| B15 |
18h |
0.5030(9) |
0.4970(9) |
0.2690(1) |
1.0 |
4(2)
|
| B16 |
18h |
0.3422(17) |
0.1711(8) |
0.2077(1) |
1.0 |
4(1)
|
| BC17 |
6c |
0 |
0 |
0.2506(4) |
0.51(9) |
6(8)
|
Table Va
Structure data for YxB12C0.33Si3.0 (x=0.68)[8]
| Atom |
Site |
x |
y |
z |
Occ.* |
Ueq.(nm2×103)
|
| Y |
9e |
1/6 |
1/3 |
1/3 |
0.68(1) |
6.1(1)
|
| B1 |
36i |
0.4916(1) |
0.1556(1) |
0.1353(1) |
1.0 |
4.5(1)
|
| B2 |
36i |
0.3671(1) |
0.0400(1) |
0.2181(1) |
1.0 |
4.6(1)
|
| B3 |
18h |
0.4838(2) |
0.2419(1) |
0.2307(1) |
1.0 |
7.4(2)
|
| B4 |
18h |
0.2900(2) |
0.1450(1) |
0.2697(1) |
1.0 |
5.1(2)
|
| C3 |
6c |
2/3 |
1/3 |
0.2666(12) |
0.58(5)* |
2.9(5)
|
| Si1 |
6c |
1/3 |
2/3 |
0.2379(0) |
1.0 |
2.7(1)
|
| Si2 |
18h |
0.4648(0) |
0.5352(0) |
0.2730(0) |
1.0 |
4.1(1)
|
| Si3 |
6c |
2/3 |
1/3 |
0.2917(3) |
0.42(2)* |
1.1(2)
|
- The sum of those values was fixed at 1.0.
Table Vb
Interatomic distances between the listed sites of YxB12C0.33Si3.0[8]
| Atoms |
Distance (Å) |
Atoms |
Distance (Å)
|
| C3-B3 |
1.703(7) |
C3-C3 |
2.198
|
| Si3-B3 |
1.887(3) |
Si3-C3 |
0.413
|
| C3-Si3 |
1.786(24) |
Si3-Si3 |
1.373(10)
|
Table VI
Structure data for ScB19+xSiy (x=0.7, y=0.18)a
| Atom |
Site |
x |
y |
z |
Occ. |
Ueq.(nm2×103)
|
| B1 |
8b |
−0.1228 |
0.2389 |
0.1261 |
1.0 |
5.06
|
| B(2) |
8b |
−0.0333 |
0.1355 |
0.2097 |
1.0 |
5.5
|
| B(3) |
8b |
−0.0428 |
0.3116 |
0.2294 |
1.0 |
5.18
|
| B(4) |
8b |
−0.0398 |
0.3917 |
0.1159 |
1.0 |
5.36
|
| B(5) |
8b |
−0.0113 |
0.1129 |
0.0786 |
1.0 |
6.27
|
| B(6) |
8b |
−0.0273 |
0.272 |
0.0277 |
1.0 |
5.24
|
| B(7) |
8b |
0.1154 |
0.2258 |
0.244 |
1.0 |
5.93
|
| B(8) |
8b |
0.1027 |
0.3902 |
0.192 |
1.0 |
5.46
|
| B(9) |
8b |
0.1265 |
0.1058 |
0.1548 |
1.0 |
5.73
|
| B(10) |
8b |
0.127 |
0.1951 |
0.0453 |
1.0 |
5.04
|
| B(11) |
8b |
0.1142 |
0.3624 |
0.0645 |
1.0 |
5.16
|
| B(12) |
8b |
0.2093 |
0.2618 |
0.1403 |
1.0 |
5.22
|
| B(13) |
8b |
0.3187 |
0.0588 |
0.3634 |
1.0 |
9.81
|
| B(14) |
8b |
0.3933 |
0.2069 |
0.326 |
1.0 |
8.95
|
| B(15) |
8b |
0.2135 |
0.1978 |
0.3449 |
1.0 |
10.19
|
| B(16) |
8b |
0.47 |
0.1142 |
0.4131 |
1.0 |
6.57
|
| B(17) |
8b |
0.4662 |
0.2887 |
0.4239 |
1.0 |
6.27
|
| B(18) |
8b |
0.1903 |
0.0946 |
0.4509 |
0.652 |
9.15
|
| B(19) |
8b |
0.2721 |
0.1861 |
0.5453 |
1.0 |
6.32
|
| B(20) |
8b |
0.3529 |
0.042 |
0.4933 |
1.0 |
6.37
|
| B(21) |
8b |
0.4445 |
0.1865 |
0.526 |
1.0 |
8.9
|
| B(22) |
4a |
0.3354 |
0.3354 |
0.5 |
1.0 |
8.92
|
| B(23) |
4a |
0.0347 |
0.0347 |
0.5 |
1.0 |
10.25
|
| B(24) |
8b |
0.3133 |
0.3367 |
0.381 |
0.631 |
14.73
|
| Sc(1) |
8b |
0.2964 |
0.4857 |
0.1316 |
0.811 |
4.73
|
| Sc(2) |
8b |
0.2981 |
0.375 |
0.2968 |
0.194 |
16.22
|
| Sc(3) |
8b |
0.0849 |
0.0107 |
0.3215 |
0.128 |
5.66
|
| Si |
8b |
0.1758 |
0.0037 |
0.4227 |
0.203 |
10.09
|
a Obtained by structure analysis.
Table VII
Structure data for ScB17C0.25.
| Atom |
Site |
x |
y |
z |
Occ. |
Ueq.(nm2×103)
|
| Sc |
12o |
0.4251(1) |
0.8502(1) |
0.7496(2) |
1.0 |
5.8(4)
|
| B1 |
12p |
0.6699(4) |
0.7362(4) |
0.0 |
1.0 |
3.2(9)
|
| B2 |
12p |
0.5300(4) |
0.6629(4) |
0.0 |
1.0 |
6.4(9)
|
| B3 |
24r |
0.5985(3) |
0.7380(3) |
0.8351(4) |
1.0 |
3.7(7)
|
| B4 |
12o |
0.1419(7) |
0.2838(5) |
0.9011(6) |
1.0 |
6.6(9)
|
| B5 |
12o |
0.5242(4) |
0.2621(2) |
0.0986(4) |
1.0 |
4.3(9)
|
| B6 |
4h |
1/3 |
2/3 |
0.8288(10) |
1.0 |
5(2)
|
| B7 |
4h |
1/3 |
2/3 |
0.6165(10) |
1.0 |
5(2)
|
| B8 |
24r |
0.3077(3) |
0.9274(3) |
0.6661(4) |
1.0 |
4.4(7)
|
| B9 |
12g |
0.4395(4) |
0.0 |
0.5984(6) |
1.0 |
5.3(8)
|
| B10 |
12q |
0.5375(5) |
0.6562(5) |
1/2 |
1.0 |
6(1)
|
| B11 |
12n |
0.7571(4) |
0.0 |
0.5995(6) |
1.0 |
5.0(9)
|
| B12 |
12q |
0.2266(5) |
0.3405(4) |
1/2 |
1.0 |
6(1)
|
| B13 |
12o |
0.0771(2) |
0.1542(5) |
0.8347(7) |
1.0 |
4(1)
|
| B14 |
12n |
0.1327(4) |
0.0 |
0.6664(7) |
1.0 |
8(1)
|
| B/C15 |
6l |
0.4694(3) |
0.9388(7) |
0.0 |
B/C=0.73/0.27 |
8(1)
|
| B/C16 |
6m |
0.3944(6) |
0.7888(7) |
1/2 |
B/C=0.80/0.20 |
13(1)
|
| B17 |
6l |
0.0391(12) |
0.0782(24) |
0.0 |
0.53 |
45(8)
|
| B18 |
6m |
0.0379(10) |
0.0758(10) |
1/2 |
0.67 |
44(6)
|
Table VIII
Structure data for Sc0.83−xB10.0−yC0.17+ySi0.083−z (x = 0.030, y = 0.36 and z = 0.026).
| Atom |
Site |
x |
y |
z |
Occ. |
Ueq.(nm2×103)
|
| B1 |
48h |
0.0613(2) |
0.0613(2) |
0.6638(2) |
1.0 |
6.62
|
| B2 |
48h |
0.1209(2) |
0.1209(2) |
0.6832(2) |
1.0 |
7.03
|
| B3 |
48h |
0.0864(2) |
0.0864(2) |
0.5206(2) |
1.0 |
7.83
|
| B4 |
48h |
0.1478(2) |
0.1478(2) |
0.5438(2) |
1.0 |
8.18
|
| B5 |
48h |
0.1899(2) |
0.1899(2) |
0.9098(2) |
1.0 |
8.17
|
| B,C6 |
48h |
0.2219(2) |
0.2219(2) |
0.8378(2) |
B/C=0.58/0.42 |
8.38
|
| B7 |
48h |
0.1068(2) |
0.1068(2) |
0.8320(2) |
1.0 |
5.93
|
| B8 |
48h |
0.1410(2) |
0.1410(2) |
0.7596(2) |
1.0 |
6.85
|
| B9 |
48h |
0.3018(2) |
0.3018(2) |
0.4030(3) |
1.0 |
13.28
|
| B10 |
48h |
0.2191(2) |
0.2191(2) |
0.9796(3) |
1.0 |
11.33
|
| B11 |
48h |
0.7816(2) |
0.7816(2) |
0.1217(3) |
1.0 |
13.61
|
| B12 |
48h |
0.3019(2) |
0.3019(2) |
0.4927(3) |
1.0 |
10.07
|
| B13 |
96i |
0.7693(2) |
0.9520(2) |
0.1663(2) |
1.0 |
14.96
|
| B14 |
48h |
0.0485(2) |
0.0485(2) |
0.8212(3) |
1.0 |
7.51
|
| B15 |
48h |
0.0340(2) |
0.0340(2) |
0.1403(3) |
1.0 |
15.19
|
| B16 |
96i |
0.7875(2) |
0.9762(2) |
0.0845(2) |
1.0 |
16.48
|
| B17 |
48h |
0.0326(2) |
0.0326(2) |
0.7384(3) |
1.0 |
14.68
|
| B,C18 |
16e |
0.3494(3) |
0.3494(3) |
0.3494(3) |
B/C=0.51/0.49 |
9.68
|
| B,C19 |
16e |
0.0623(3) |
0.0623(3) |
0.0623(3) |
B/C=0.85/0.15 |
12.11
|
| B,C20 |
16e |
0.4447(2) |
0.4447(2) |
0.4447(2) |
B/C=0.73/0.27 |
8.90
|
| C1 |
16e |
0.1947(3) |
0.1947(3) |
0.1947(3) |
1.0 |
15.45
|
| Si1 |
4a |
0.2500(0) |
0.2500(0) |
0.2500(0) |
1.0 |
16.19
|
| Si2 |
4a |
0.5000(0) |
0.5000(0) |
0.5000(0) |
0.38 |
37.82
|
| Sc1 |
16e |
0.9409(04) |
0.9409(04) |
0.9409(04) |
1.0 |
8.9a
|
| Sc2 |
16e |
0.1270(07) |
0.1270(07) |
0.1270(07) |
0.99 |
32.99a
|
| Sc3 |
48h |
0.0689(04) |
0.0689(04) |
0.3216(04) |
0.95 |
11.05a
|
| Atom |
U11 |
U22 |
U33 |
U23 |
U13 |
U12
|
| Sc1 |
8.96 |
8.96 |
8.96 |
−0.91 |
−0.91 |
−0.91
|
| Sc2 |
32.99 |
32.99 |
32.99 |
−9.42 |
−9.42 |
−9.42
|
| Sc3 |
12 .25 |
12.25 |
8.65 |
−0.33 |
−0.33 |
−0.12
|
a Anisotropic thermal factors are applied to Sc sites, and Ueq (one-third of the trace of the orthogonalized Uij tensor) is listed in these columns.
Table IX
Structure data for Sc4.5−xB57−y+zC3.5−z (x =0.27, y = 1.1, z = 0.2).
| Atom |
Site |
x |
y |
z |
Occ. |
Ueq.(nm2×103)
|
| B1 |
8i |
0.3347(1) |
0.2050(2) |
0.6241(2) |
1.0 |
5.8(4)
|
| B2 |
8i |
0.1410(2) |
−0.1034(2) |
0.2728(2) |
1.0 |
6.6(4)
|
| B3 |
8i |
0.2612(1) |
0.2836(2) |
0.6215(2) |
1.0 |
5.8(4)
|
| B4 |
8i |
0.4280(1) |
0.2589(2) |
0.6235(2) |
1.0 |
6.0(4)
|
| B5 |
8i |
0.3484(2) |
0.2963(2) |
0.5582(2) |
1.0 |
5.3(4)
|
| B6 |
8i |
0.2823(1) |
0.2312(2) |
0.7301(2) |
1.0 |
5.4(4)
|
| B7 |
8i |
0.3070(1) |
0.3795(2) |
0.6211(2) |
1.0 |
5.1(4)
|
| B8 |
8i |
0.4055(1) |
0.3652(2) |
0.6226(2) |
1.0 |
5.3(4)
|
| B9 |
8i |
0.3898(1) |
0.2167(2) |
0.7324(2) |
1.0 |
5.8(4)
|
| B10 |
8i |
0.3476(2) |
0.3034(2) |
0.7929(2) |
1.0 |
6.4(4)
|
| B11 |
8i |
0.2682(1) |
0.3424(2) |
0.7236(2) |
1.0 |
5.1(4)
|
| B12 |
8i |
0.4371(2) |
0.3209(2) |
0.7295(2) |
1.0 |
5.9(4)
|
| B13 |
8i |
0.4587(2) |
−0.0243(2) |
0.8542(2) |
1.0 |
7.4(4)
|
| B14 |
8i |
0.3552(1) |
−0.0209(2) |
0.7027(2) |
1.0 |
5.8(4)
|
| B15 |
8i |
0.3940(1) |
0.0421(2) |
0.7953(2) |
1.0 |
5.4(4)
|
| B16 |
8i |
0.3019(2) |
−0.0052(2) |
0.8126(2) |
1.0 |
6.5(4)
|
| B17 |
8i |
0.6125(2) |
0.1769(2) |
0.8143(2) |
1.0 |
6.6(4)
|
| B18 |
8i |
0.5250(2) |
0.1195(2) |
0.7960(2) |
1.0 |
5.9(4)
|
| B19 |
8i |
0.0752(2) |
0.3872(2) |
0.0943(2) |
1.0 |
6.2(4)
|
| B20 |
8i |
0.6791(2) |
0.1048(2) |
0.8810(2) |
1.0 |
6.3(4)
|
| B21 |
8i |
0.4539(2) |
−0.0273(2) |
0.7328(2) |
1.0 |
5.7(4)
|
| B22 |
8i |
0.5951(2) |
0.1197(2) |
0.7028(2) |
1.0 |
6.4(4)
|
| B23 |
8i |
0.3716(2) |
−0.0065(2) |
0.9054(2) |
1.0 |
6.7(4)
|
| B24 |
8i |
0.1886(2) |
0.3891(2) |
0.2408(2) |
1.0 |
6.1(4)
|
| B25 |
4h |
0.5570(2) |
0.3161(2) |
0.5000(0) |
1.0 |
4.8(6)
|
| B26 |
8i |
0.5896(2) |
0.1702(2) |
0.6004(2) |
1.0 |
6.1(4)
|
| B27 |
4h |
0.4658(2) |
−0.1389(2) |
0.5000(0) |
1.0 |
5.9(6)
|
| B28 |
8i |
0.6782(1) |
0.2169(2) |
0.5618(2) |
1.0 |
5.3(4)
|
| B29 |
4h |
0.3651(2) |
−0.1350(2) |
0.5000(0) |
1.0 |
3.4(6)
|
| B30 |
8i |
0.5115(1) |
0.2348(2) |
0.5630(2) |
1.0 |
5.4(4)
|
| C31 |
4h |
0.6546(2) |
0.3025(2) |
0.5000(0) |
1.0 |
7.3(5)
|
| B32 |
8i |
0.6020(2) |
0.2784(2) |
0.6021(2) |
1.0 |
5.7(4)
|
| C33 |
4h |
0.1831(2) |
0.0261(2) |
0.5000(0) |
1.0 |
6.2(5)
|
| C34 |
4h |
0.3222(2) |
−0.0486(2) |
0.5000(0) |
1.0 |
8.9(6)
|
| B35 |
8i |
0.2270(2) |
0.0603(2) |
0.6016(2) |
1.0 |
6.3(4)
|
| B36 |
8i |
0.7354(1) |
0.5437(2) |
0.4379(2) |
1.0 |
6.0(4)
|
| B37 |
4h |
0.7189(2) |
0.3766(2) |
0.5000(0) |
1.0 |
6.4(6)
|
| B38 |
4h |
0.3734(2) |
0.0459(2) |
0.5000(0) |
1.0 |
6.8(6)
|
| B39 |
8i |
0.3187(1) |
0.0127(2) |
0.6004(2) |
1.0 |
5.6(4)
|
| B40 |
8i |
0.3098(2) |
0.1178(2) |
0.5629(2) |
1.0 |
6.2(4)
|
| B41 |
8i |
0.4507(1) |
0.4330(2) |
0.5607(2) |
1.0 |
5.2(4)
|
| B42 |
8i |
0.0390(2) |
0.0341(2) |
0.6004(2) |
1.0 |
6.1(4)
|
| C43 |
4h |
0.5297(2) |
0.4086(2) |
0.5000(0) |
1.0 |
7.7(6)
|
| B44 |
4h |
0.0943(2) |
0.0123(2) |
0.5000(0) |
1.0 |
5.9(6)
|
| B45 |
8i |
0.2050(2) |
0.1636(2) |
0.7716(2) |
1.0 |
6.0(4)
|
| B46 |
8i |
0.0681(2) |
0.1263(2) |
0.1059(2) |
1.0 |
8.9(5)
|
| B47 |
8i |
0.6154(1) |
0.3328(2) |
0.7019(2) |
1.0 |
5.3(4)
|
| B48 |
8i |
0.0749(2) |
0.0661(2) |
0.7017(2) |
1.0 |
6.7(4)
|
| B49 |
8i |
0.1163(2) |
0.2096(2) |
0.8164(2) |
1.0 |
6.3(4)
|
| B50 |
8i |
0.0317(2) |
0.1444(2) |
0.7735(2) |
1.0 |
6.1(4)
|
| B51 |
8i |
0.0415(2) |
0.0348(2) |
0.1842(2) |
1.0 |
7.5(4)
|
| B52 |
8i |
0.1772(1) |
0.0777(2) |
0.7000(2) |
1.0 |
5.7(4)
|
| B53 |
8i |
0.1314(2) |
−0.0047(2) |
0.2313(2) |
1.0 |
9.2(4)
|
| B54 |
8i |
0.1279(2) |
0.0314(2) |
0.1094(2) |
1.0 |
18.9(6)
|
| B55 |
8i |
0.2129(2) |
0.0524(2) |
0.1870(2) |
1.0 |
7.7(4)
|
| B56 |
8i |
0.1744(2) |
0.1361(2) |
0.1069(2) |
1.0 |
9.2(5)
|
| B57 |
8i |
0.7574(2) |
0.1419(2) |
0.9408(2) |
1.0 |
9.6(5)
|
| B58 |
4g |
0.8776(2) |
0.2582(3) |
0.0000(0) |
1.0 |
9.5(6)
|
| B59 |
8i |
0.8460(2) |
0.1852(2) |
0.9102(2) |
1.0 |
7.4(5)
|
| B60 |
4g |
0.2774(2) |
0.2621(3) |
0.0000(0) |
1.0 |
10.1(7)
|
| B61 |
4g |
0.4196(3) |
0.3404(3) |
0.0000(0) |
1.0 |
17.6(8)
|
| B62 |
4g |
0.1589(4) |
0.8983(4) |
0.0000(0) |
0.58 |
6.0(16)
|
| C/B63 |
8i |
0.4300(1) |
0.1383(1) |
0.7908(2) |
C/B=0.80/0.20 |
6.2(4)
|
| B64 |
4g |
0.1305(4) |
−0.0080(4) |
0.0000(0) |
0.78 |
14.9(15)
|
| C65 |
4h |
0.5219(2) |
−0.0431(2) |
0.5000(0) |
1.0 |
12.6(6)
|
| B66 |
4g |
0.9242(3) |
0.3500(3) |
0.0000(0) |
1.0 |
11.9(7)
|
| B67 |
4g |
0.2231(2) |
0.1635(2) |
0.0000(0) |
1.0 |
8.6(6)
|
| B68 |
4g |
0.0246(2) |
0.3536(2) |
0.0000(0) |
1.0 |
6.8(6)
|
| B69 |
4g |
0.5216(2) |
0.3482(3) |
0.0000(0) |
1.0 |
8.3(6)
|
| B70 |
4g |
0.8751(2) |
0.4428(3) |
0.0000(0) |
1.0 |
10.3(7)
|
| B/Si71 |
8i |
0.1440(4) |
0.9256(4) |
0.0604(4) |
B+Si=0.30
(B/Si=0.9/0.1) |
6.4(10)
|
| Sc1 |
8i |
0.47761(2) |
0.24988(3) |
0.88052(3) |
0.97 |
6.0(1)a
|
| Sc2 |
2a |
0.50000(0) |
0.50000(0) |
0.00000(0) |
0.96 |
14.9(3)a
|
| Sc3 |
8i |
0.44587(3) |
0.10615(3) |
0.63668(3) |
0.97 |
6.2(1)a
|
| Sc4 |
8i |
0.31793(3) |
0.15473(3) |
0.87857(3) |
0.97 |
7.1(1)a
|
| Sc5 |
4g |
0.13723(4) |
0.27037(4) |
0.00000(0) |
0.96 |
8.8(2)a
|
| Sc6 |
4g |
0.24837(5) |
0.00566(5) |
0.00000(0) |
0.90 |
9.3(2)a
|
| Sc7 |
2c |
0.50000(0) |
0.00000(0) |
0.00000(0) |
0.61 |
8.3(4)a
|
| Atom |
U11 |
U22 |
U33 |
U23 |
U13 |
U12
|
| Sc1 |
5.5(2) |
7.6(2) |
4.9(2) |
−0.8(2) |
0.2(1) |
0.4(2)
|
| Sc2 |
14.2(5) |
15.2(5) |
15.2(5) |
0.00 |
0.00 |
4.9(4)
|
| Sc3 |
7.4(2) |
5.6(2) |
5.5(2) |
−0.3(1) |
0.3(2) |
1.2(1)
|
| Sc4 |
4.4(2) |
11.5(2) |
5.4(2) |
0.1(2) |
0.7(1) |
−0.3(2)
|
| Sc5 |
5.8(3) |
11.2(3) |
9.5(3) |
0.00 |
0.00 |
3.0(2)
|
| Sc6 |
10.3(3) |
8.3(3) |
9.4(3) |
0.00 |
0.00 |
−2.6(3)
|
| Sc7 |
11.3(7) |
10.7(7) |
2.9(6) |
0.00 |
0.00 |
−4.6(5)
|
a Anisotropic thermal factors are applied to Sc sites, and Ueq (one-third of the trace of the orthogonalized Uij tensor) is listed in these columns.
Table X
Structure data for Sc3.67−xB41.4−y−zC0.67+zSi0.33−w (x=0.52, y=1.42, z=1.17 and w=0.02).
| Atom |
Site |
x |
y |
z |
Occ. |
Ueq.(nm2×103)
|
| B1 |
6n |
0.8073(5) |
0.4037(3) |
0.0812(3) |
1.0 |
6.8(10)
|
| B2 |
6n |
0.0650(5) |
0.5325(2) |
0.1400(2) |
1.0 |
6.0(9)
|
| B3 |
6n |
0.9269(5) |
0.4634(2) |
0.0374(2) |
1.0 |
4.4(9)
|
| B4 |
6n |
0.9436(5) |
0.4718(3) |
0.1852(3) |
1.0 |
6.9(10)
|
| B5 |
12o |
0.8402(4) |
0.3568(3) |
0.1453(2) |
1.0 |
7.1(7)
|
| B6 |
12o |
0.9843(3) |
0.3894(3) |
0.1412(2) |
1.0 |
6.0(7)
|
| B7 |
12o |
0.0316(3) |
0.4545(3) |
0.0749(2) |
1.0 |
5.7(7)
|
| B8 |
12o |
0.8989(4) |
0.3458(4) |
0.0781(2) |
1.0 |
7.1(7)
|
| B9 |
6n |
0.1969(5) |
0.5984(3) |
0.1645(3) |
1.0 |
8.0(10)
|
| B10 |
6n |
0.2446(5) |
0.6223(3) |
0.2375(3) |
1.0 |
8.2(11)
|
| B11 |
6n |
0.2920(2) |
0.5839(5) |
0.1205(2) |
1.0 |
5.3(9)
|
| B12 |
6n |
0.2647(3) |
0.5294(5) |
0.1913(2) |
1.0 |
5.7(9)
|
| B13 |
6n |
0.2671(59) |
0.2671(5) |
0.3155(3) |
1.0 |
8.3(10)
|
| B14 |
6n |
0.8217(3) |
0.1784(3) |
0.3748(3) |
1.0 |
12.2(11)
|
| B15 |
6n |
0.7742(3) |
0.2258(3) |
0.2397(2) |
1.0 |
6.1(9)
|
| B16 |
12o |
0.7213(4) |
0.0679(4) |
0.3317(2) |
1.0 |
10.4(8)
|
| B17 |
12o |
0.8736(4) |
0.3358(4) |
0.2828(2) |
1.0 |
8.9(7)
|
| B18 |
6n |
0.7304(3) |
0.2697(3) |
0.2990(3) |
1.0 |
12.0(12)
|
| B19 |
12o |
0.9027(4) |
0.2288(4) |
0.2599(2) |
1.0 |
8.7(7)
|
| B20 |
12o |
0.8261(5) |
0.3023(5) |
0.3556(2) |
1.0 |
17.5(10)
|
| B/C21 |
6n |
0.0808(5) |
0.0808(5) |
0.3880(2) |
B/C=0.55/0.45 |
6.7(9)
|
| B22 |
6n |
0.0675(3) |
0.0675(3) |
0.3478(2) |
1.0 |
6.8(10)
|
| B23 |
6n |
0.9185(5) |
0.0408(2) |
0.2783(2) |
1.0 |
5.8(9)
|
| B24 |
6n |
0.9333(3) |
0.1334(5) |
0.3221(2) |
1.0 |
6.0(10)
|
| B/C25 |
6l |
0.3352(5) |
0.5516(5) |
0.0 |
B/C=0.55/0.45 |
6.8(10)
|
| B26 |
12o |
0.3193(3) |
0.4403(4) |
0.0374(2) |
1.0 |
5.8(7)
|
| B27 |
6n |
0.1829(2) |
0.3658(5) |
0.0603(2) |
1.0 |
4.2(9)
|
| B28 |
6l |
0.2238(5) |
0.3231(5) |
0.0 |
1.0 |
5.4(9)
|
| B29 |
6n |
0.2548(3) |
0.5096(5) |
0.0612(3) |
1.0 |
6.0(9)
|
| B30 |
12o |
0.1777(4) |
0.4848(4) |
0.3452(2) |
1.0 |
8.9(7)
|
| B31 |
6n |
0.2658(3) |
0.5316(6) |
0.5902(3) |
1.0 |
11.8(11)
|
| B32 |
6n |
0.1323(3) |
0.2646(5) |
0.3660(3) |
1.0 |
7.8(10)
|
| B33 |
6n |
0.1854(3) |
0.3708(5) |
0.3161(3) |
1.0 |
7.7(10)
|
| B34 |
12o |
0.0915(4) |
0.3082(4) |
0.4271(2) |
1.0 |
8.7(7)
|
| B35 |
12o |
0.0677(4) |
0.3465(4) |
0.3582(2) |
1.0 |
9.6(7)
|
| B36 |
12o |
0.1183(5) |
0.4431(5) |
0.4173(2) |
1.0 |
15.6(9)
|
| B37 |
6n |
0.2096(3) |
0.7905(3) |
0.4609(3) |
1.0 |
9.7(11)
|
| B/C38 |
6m |
0.0027(5) |
0.1179(5) |
0.5 |
B/C=0.65/0.35 |
6.8(9)
|
| B39 |
6m |
0.7666(5) |
0.1089(5) |
0.5 |
1.0 |
6.9(10)
|
| B40 |
12o |
0.9869(4) |
0.2146(4) |
0.4628(2) |
1.0 |
7.4(7)
|
| B/C41 |
6n |
0.9211(2) |
0.1578(5) |
0.4421(2) |
B/C=0.45/0.55 |
7.1(9)
|
| B42 |
6n |
0.8514(3) |
0.1486(3) |
0.4387(3) |
1.0 |
6.7(9)
|
| B43 |
6l |
0.2387(5) |
0.2133(5) |
0.0 |
1.0 |
6.4(10)
|
| B44 |
12o |
0.8843(3) |
0.2383(3) |
0.0392(2) |
1.0 |
6.0(7)
|
| B45 |
3j |
0.1431(7) |
0.0716(3) |
0.0 |
1.0 |
3.3(13)
|
| B46 |
6n |
0.2359(5) |
0.1180(2) |
0.0579(2) |
1.0 |
4.6(9)
|
| B47 |
6n |
0.1969(3) |
0.3938(6) |
0.1835(3) |
1.0 |
12.4(12)
|
| B48 |
6n |
0.1543(3) |
0.3086(5) |
0.1262(2) |
1.0 |
6.0(10)
|
| B49 |
12o |
0.0178(4) |
0.2465(4) |
0.2240(2) |
1.0 |
9.9(8)
|
| B50 |
6n |
0.0872(2) |
0.1745(5) |
0.2267(2) |
1.0 |
6.6(9)
|
| B51 |
12o |
0.0563(4) |
0.3250(4) |
0.1626(2) |
1.0 |
8.7(7)
|
| B52 |
6n |
0.1530(3) |
0.3060(6) |
0.2517(3) |
1.0 |
13.3(12)
|
| B53 |
12o |
0.1623(3) |
0.1884(3) |
0.1601(2) |
1.0 |
5.9(7)
|
| B54 |
6m |
0.4507(8) |
0.3567(8) |
0.5 |
1.0 |
27.0(18)
|
| B55 |
12o |
0.4300(9) |
0.9827(9) |
0.4547(4) |
0.87 |
43.8(29)
|
| B56 |
6n |
0.5907(5) |
0.4093(5) |
0.3925(5) |
0.66 |
17.7(32)
|
| B57 |
6n |
0.8050(13) |
0.4025(7) |
0.4762(6) |
0.51 |
16.9(40)
|
| B58 |
12o |
0.5007(9) |
0.3781(9) |
0.4206(5) |
0.44 |
12.2(28)
|
| B59 |
6n |
0.8881(16) |
0.4440(8) |
0.4595(8) |
0.55 |
30.9(53)
|
| C60 |
2i |
0.6667 |
0.3333 |
0.7126(5) |
1.0 |
15.9(21)
|
| B61 |
1a |
0.0 |
0.0 |
0.0 |
1.0 |
10.5(27)
|
| B62 |
6n |
0.1877(5) |
0.5939(3) |
0.3066(3) |
1.0 |
9.4(11)
|
| C63 |
6n |
0.7421(2) |
0.2579(2) |
0.1798(2) |
1.0 |
8.6(9)
|
| B/C64 |
6n |
0.9344(5) |
0.4672(2) |
0.2578(2) |
B/C=0.57/0.43 |
6.2(10)
|
| B65 |
6n |
0.9172(3) |
0.0828(3) |
0.1237(3) |
1.0 |
6.1(9)
|
| B66 |
1f |
0.6667 |
0.3333 |
0.5 |
1.0 |
43.4(68)
|
| B/C67 |
2h |
0.3333 |
0.6667 |
0.5774(5) |
B/C=0.71/0.29 |
10.5(22)
|
| B68 |
2i |
0.6667 |
0.3333 |
0.0639(4) |
1.0 |
5.0(16)
|
| B69 |
2h |
0.3333 |
0.6667 |
0.3006(8) |
0.49 |
0.0(44)
|
| Si1 |
2i |
0.6667 |
0.3333 |
0.3919(2) |
0.87 |
30.7(16)
|
| Si2 |
2i |
0.6667 |
0.3333 |
0.2078(1) |
1.0 |
5.0(5)
|
| Sc1 |
2g |
0.0 |
0.0 |
0.17777(8) |
0.98 |
5.5(4)a
|
| Sc2 |
3j |
0.74237(6) |
0.74237(6) |
0.0 |
0.95 |
7.0(4)a
|
| Sc3 |
6n |
0.07873(4) |
0.07873(4) |
0.06563(4) |
0.96 |
4.5(2)a
|
| Sc4 |
12o |
0.07726(8) |
0.43056(8) |
0.24776(3) |
0.87 |
9.4(2)a
|
| Sc5 |
6n |
0.82732(5) |
0.82732(5) |
0.14302(6) |
0.96 |
19.5(4)a
|
| Sc6 |
6n |
0.50007(6) |
0.50007(6) |
0.35580(6) |
0.91 |
14.4(3)a
|
| Sc7 |
3k |
0.40577(10) |
0.40577(10) |
0.5 |
0.88 |
31.1(9)a
|
| Sc8 |
6n |
0.74848(9) |
0.25152(9) |
0.45210(9) |
0.49 |
6.3(5)a
|
| Atom |
U11 |
U22 |
U33 |
U23 |
U13 |
U12
|
| Sc1 |
4.7(5) |
4.7(5) |
7.1(8) |
0.0 |
0.0 |
2.4(3)
|
| Sc2 |
8.5(6) |
8.5(6) |
7.3(6) |
0.0 |
0.0 |
6.8(6)
|
| Sc3 |
4.6(3) |
4.6(3) |
4.1(4) |
0.2(2) |
0.2(2) |
2.1(4)
|
| Sc4 |
7.0(4) |
8.5(4) |
11.6(3) |
4.2(3) |
1.4(3) |
3.1(2)
|
| Sc5 |
26.9(6) |
26.9(6) |
18.2(6) |
2.8(2) |
2.8(2) |
23.6(7)
|
| Sc6 |
13.6(5) |
13.6(5) |
16.4(6) |
0.1(2) |
0.1(2) |
7.1(5)
|
| Sc7 |
15.0(9) |
15.0(9) |
66.7(21) |
0.0 |
0.0 |
10.3(9)
|
| Sc8 |
4.9(7) |
4.9(7) |
7.9(9) |
0.8(3) |
0.8(3) |
1.7(7)
|
a Anisotropic thermal factors are applied to Sc sites, and Ueq (one-third of the trace of the orthogonalized Uij tensor) is listed in these columns.
References
- ^ a b Korsukova MM, Gurin VN, Kuz'ma YB, Chaban NF, Chikhrij SI, Moshchalkov VV, Braudt NB, Gippius AA, Nyan KK (1989). "Crystal Structure, Electrical, and Magnetic Properties of the New Ternary Compounds LnAlB44". Physica Status Solidi A. 114 (1): 265. Bibcode:1989PSSAR.114..265K. doi:10.1002/pssa.2211140126.
- ^ Minerals Yearbook. The Bureau. 1960.
- ^ Tanaka T, Kamiya K, Numazawa T, Sato A, Takenouchi S (2006). "The effect of transition metal doping on thermal conductivity of YB66". Z. Kristallogr. 221 (5–7): 472. Bibcode:2006ZK....221..472T. doi:10.1524/zkri.2006.221.5-7.472. S2CID 94723178.
- ^ Higashi I, Tanaka T, Kobayashi K, Ishizawa Y, Takami M (1997). "Crystal Structure of YB41Si1.2". J. Solid State Chem. 133 (1): 11. Bibcode:1997JSSCh.133...11H. doi:10.1006/jssc.1997.7307.
- ^ Leithe-Jasper A, Tanaka T, Bourgeois L, Mori T, Michiue Y (2004). "New quaternary carbon and nitrogen stabilized polyborides: REB15.5CN (RE: Sc, Y, Ho, Er, Tm, Lu), crystal structure and compound formation". J. Solid State Chem. 177 (2): 431. Bibcode:2004JSSCh.177..431L. doi:10.1016/j.jssc.2003.02.003.
- ^ Zhang FX, Leithe-Jasper A, Xu J, Matsui Y, Tanaka T, Okada S (2001). "Novel Rare Earth Boron-Rich Solids". J. Solid State Chem. 159 (1): 174. Bibcode:2001JSSCh.159..174Z. doi:10.1006/jssc.2001.9147.
- ^ Zhang FX, Xu FF, Mori T, Liu QL, Sato A, Tanaka T (2001). "Crystal structure of new rare-earth boron-rich solids: REB28.5C4". J. Alloys Compd. 329 (1–2): 168. doi:10.1016/S0925-8388(01)01581-X.
- ^ a b Tanaka T, Sato A, Zhang FX (2009). "Structure refinement of quaternary RE-B-C-Si compounds: Y3−x(B12)3(CSi)Si8 (x ≈ 0.96) and Dy3−x(B12)3(CSi)Si8 (x ≈ 0.90)". J. Phys.: Conf. Ser. 176 (1): 012015. Bibcode:2009JPhCS.176a2015T. doi:10.1088/1742-6596/176/1/012015.