- Crystal structure of boron-rich metal borides (data page)
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Contents
This page 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.
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[2] 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[3] 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[4] 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[5] 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[6] 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)[7] 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[7] 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
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Categories:- Borides
- Crystallography
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