# Crystal structure of boron-rich metal borides (data page)

This article contains crystal structure data used in the article crystal structure of boron-rich metal borides.

## Table I

Structure data for YAlB$_{14}$ :
| Atom | Site | x | y | z | Occ.* | b$_{iso}$(Å$^2$) |
| 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 Y$_{0.62}$Al$_{0.71}$B$_{14}$.
Anisotropic displacement parameters for YAlB$_{14}$ :
| Atom | U$_{11}$(Å$^2$) | U$_{22}$(Å$^2$) | U$_{33}$(Å$^2$) | U$_{13}$(Å$^2$) |
| 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 YB$_{62}$ :
| Atom | Site | x | y | z | Occ.* | U$_{eq.}$(Å$^2$) |
| 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 YB$_{41}$Si$_{1.2}$$^a$ :
| Atom | Site | x | y | z | Occ.* | b$_{iso}$(Å$^2$) |
| 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) |
| Si6.7$^b$ | 4h | 0.2784(3) | 0.3866(3) | 1/2 | 0.575(6) | 0.22(6) |
| B6.7$^b$ | 4h | 0.2785(13) | 0.3961(11) | 1/2 | 0.425(6) | 0.22(6) |
| Si6.8$^c$ | 4h | 0.4429(3) | 0.2787(3) | 1/2 | 0.478(6) | 0.17(7) |
| B6.8$^c$ | 4h | 0.4492(11) | 0.2818(12) | 1/2 | 0.522(6) | 0.17(7) |
| Si6.9$^d$ | 4h | 0.4655(3) | 0.4626(3) | 1/2 | 0.440(6) | 0.17(8) |
| B6.9$^d$ | 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 | 0.30$^e$ |
| B7.2 | 8i | 0.3182(17) | 0.2183(16) | 0.502(31) | 0.46(1) | 0.30$^e$ |
| B7.3 | 4g | 0.4569(3) | 0.0212(2) | 0 | 0.23(1) | 0.30$^e$ |
| B7.4 | 4g | 0.0766(4) | 0.1555(6) | 0 | 0.29(1) | 0.30$^e$ |
| B7.5 | 4g | 0.1438(11) | 0.2507(11) | 0 | 0.18(1) | 0.30$^e$ |
| B7.6 | 4g | 0.2552(10) | 0.2629(9) | 0 | 0.43(1) | 0.30$^e$ |
| B7.7 | 4h | 0.2054(15) | 0.0230(14) | 1/2 | 0.08(1) | 0.30$^e$ |
| Y | 8i | 0.39628(1) | 0.05199(1) | 0.22964(3) | 1 | 0.22$^f$ |
| Si | 4h | 0.34402(8) | 0.07974(8) | 1/2 | 0.798(6) | 0.29$^f$ |
$^a$ The number n in the atom designation Bn,n refers to the B$_{12}$-nth icosahedron to which the Bn,n belongs. Si6.n and B6.n belong to the B$_{12}$Si$_3$ 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 B$_{eq.}$ = 4/3(a$^2$β$_{11}$ + b$^2$β$_{22}$ + c$^2$β$_{33}$).

## Table IVa

Structure data for homologous compounds.
a. Structure data of ScB$_{15.5}$CN :
| Atom | Site | x | y | z | Occ.* | U$_{eq.}$(nm$^2$×10$^3$) |
| 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 YB$_{22}$C$_2$N :
| Atom | Site | x | y | z | Occ.* | b$_{iso}$(Å$^3$) |
| 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 YB$_{28.5}$C$_4$ :
| Atom | Site | x | y | z | Occ.* | U$_{eq.}$(nm$^2$×10$^3$) |
| 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 Y$_x$B$_{12}$C$_{0.33}$Si$_{3.0}$ (x=0.68) :
| Atom | Site | x | y | z | Occ.* | U$_{eq.}$(nm$^2$×10$^3$) |
| 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 Y$_x$B$_{12}$C$_{0.33}$Si$_{3.0}$ :
| 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 ScB$_{19+x}$Si$_y$ (x=0.7, y=0.18)$^a$ :
| Atom | Site | x | y | z | Occ. | U$_{eq.}$(nm$^2$×10$^3$) |
| 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 ScB$_{17}$C$_{0.25}$. :
| Atom | Site | x | y | z | Occ. | U$_{eq.}$(nm$^2$×10$^3$) |
| 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 Sc$_{0.83−x}$B$_{10.0−y}$C$_{0.17+y}$Si$_{0.083−z}$ (x = 0.030, y = 0.36 and z = 0.026). :
| Atom | Site | x | y | z | Occ. | U$_{eq.}$(nm$^2$×10$^3$) |
| 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 | 8.9$^a$ |
| Sc2 | 16e | 0.1270(07) | 0.1270(07) | 0.1270(07) | 0.99 | 32.99$^a$ |
| Sc3 | 48h | 0.0689(04) | 0.0689(04) | 0.3216(04) | 0.95 | 11.05$^a$ |
| Atom | U$_{11}$ | U$_{22}$ | U$_{33}$ | U$_{23}$ | U$_{13}$ | U$_{12}$ |
| 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 U$_{eq}$ (one-third of the trace of the orthogonalized U$_{ij}$ tensor) is listed in these columns.

## Table IX

Structure data for Sc$_{4.5−x}$B$_{57−y+z}$C$_{3.5−z}$ (x =0.27, y = 1.1, z = 0.2). :
| Atom | Site | x | y | z | Occ. | U$_{eq.}$(nm$^2$×10$^3$) |
| 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 | U$_{11}$ | U$_{22}$ | U$_{33}$ | U$_{23}$ | U$_{13}$ | U$_{12}$ |
| 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 U$_{eq}$ (one-third of the trace of the orthogonalized U$_{ij}$ tensor) is listed in these columns.

## Table X

Structure data for Sc$_{3.67−x}$B$_{41.4−y−z}$C$_{0.67+z}$Si$_{0.33−w}$ (x=0.52, y=1.42, z=1.17 and w=0.02). :
| Atom | Site | x | y | z | Occ. | U$_{eq.}$(nm$^2$×10$^3$) |
| 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 | U$_{11}$ | U$_{22}$ | U$_{33}$ | U$_{23}$ | U$_{13}$ | U$_{12}$ |
| 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 U$_{eq}$ (one-third of the trace of the orthogonalized U$_{ij}$ tensor) is listed in these columns.