This article contains crystal structure data used in the article crystal structure of boron-rich metal borides.
Table I
+Structure data for YAlB14 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.
+Anisotropic displacement parameters for YAlB14Atom 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 YB62Atom 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 YB41Si1.2aAtom 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 ScB15.5CNAtom 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 YB22C2NAtom 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 YB28.5C4Atom 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)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 YxB12C0.33Si3.0Atoms 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)aAtom 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