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

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

Table I

Structure data for YAlB14[1]
AtomSitexyzOcc.*biso2)
Y8i0.02511(8)1/40.64217(3)0.310(1)Anisotropic
Al4c1/41/41/40.708(3)Anisotropic
B18h00.1660(1)0.9682(1)10.35(1)
B28h00.1520(1)0.3745(1))10.39(1)
B38h00.0882(1)0.1704(1)10.35(1)
B416i0.1602(1)0.05917(6)0.83757(7)10.34(1)
B516j0.2482(1)0.08028(6)0.45487(8)10.35(1)
  • Chemical composition can be calculated as Y0.62Al0.71B14.[2]
Anisotropic displacement parameters for YAlB14[1]
AtomU112)U222)U332)U132)
Y0.087(2)0.00446(8)0.00466(8)−0.00045(9)
Al0.0112(3)0.0053(2)0.0196(3)0.0108(2)

Table II

Structure data for YB62[3]
AtomSitexyzOcc.*Ueq.2)
B196i00.0374(2)0.0594(1)1.00.0101(7)
B296i00.0759(2)0.1171(2)1.00.0118(7)
B396i00.0387(2)0.1809(2)1.00.0115(7)
B496i00.1486(1)0.2418(1)1.00.0098(7)
B596i00.1855(2)0.1715(2)1.00.0112(7)
B6192j0.0389(1)0.1401(1)0.1220(1)1.00.0137(6)
B7192j0.0395(1)0.0816(1)0.2291(1)1.00.0120(6)
B8192j0.0630(1)0.0775(1)0.1586(1)1.00.0129(6)
B9192j0.0635(1)0.1455(1)0.1948(1)1.00.0137(6)
B10192j0.1328(3)0.1744(3)0.1975(3)0.758(19)0.0412(20)
B11192j0.2314(4)0.1607(3)0.3021(4)0.531(14)0.0427(24)
B12192j0.1733(4)0.1273(4)0.2581(5)0.293(17)0.0207(35)
B1364g0.2337(8)0.2337(8)0.2337(8)0.076(6)0.0395(98)
Y148f0.0542(3)0.250.250.437(9)0.0110(9)
Y248f0.0725(11)0.250.250.110(12)0.0414(43)

Table III

Structure data for YB41Si1.2a[4]
AtomSitexyzOcc.*biso2)
B1.18i0.4362(2)0.5491(2)0.0938(3)10.12(5)
B1.28i0.4660(2)0.4610(2)0.1572(3)10.15(5)
B1.34g0.4063(3)0.4711(3)010.19(7)
B1.44g0.4852(3)0.4078(3)010.14(6)
B2.18i0.2326(2)0.4909(2)0.0981(3)10.14(5)
B2.28i0.2101(2)0.3281(2)0.0956(3)10.13(5)
B2.38i0.1664(2)0.4147(2)0.1632(3)10.19(5)
B2.48i0.2749(2)0.4005(2)0.1586(3)10.13(4)
B2.54g0.1293(3)0.3702(3)010.11(6)
B2.64g0.1379(3)0.4694(3)010.11(6)
B2.74g0.3106(3)0.4451(3)010.15(7)
B2.84g0.2972(3)0.3466(3)010.20(7)
B3.18i0.3793(2)0.1879(2)0.0975(3)10.19(5)
B3.28i0.5354(2)0.2580(2)0.0946(3)10.13(5)
B3.38i0.4823(2)0.1772(2)0.1640(3)10.11(4)
B3.48i0.4350(2)0.2693(2)0.1584(3)10.12(5)
B3.54g0.4501(3)0.1247(3)010.19(6)
B3.64g0.3728(3)0.2753(3)010.28(7)
B3.74g0.4682(3)0.3146(3)010.12(6)
B3.84g0.5424(3)0.1724(3)010.14(6)
B4.18i0.2006(2)0.1543(2)0.0880(3)10.16(5)
B4.28i0.1315(2)0.0978(2)0.1785(3)10.09(4)
B4.38i0.1156(2)0.1965(2)0.1737(3)10.18(5)
B4.48i0.2107(2)0.2414(2)0.1753(3)10.15(4)
B4.58i0.2905(2)0.1676(2)0.1833(3)10.10(4)
B4.68i0.2377(2)0.0745(2)0.1817(3)10.15(4)
B4.78i0.1741(2)0.0671(2)0.3370(3)10.23(5)
B4.88i0.0972(2)0.1445(2)0.3316(3)10.15(5)
B4.984i0.1508(2)0.2379(2)0.3301(3)10.11(4)
B4.108i0.2612(2)0.2215(2)0.3352(3)10.15(4)
B4.118i0.2720(2)0.1169(2)0.3434(3)10.20(5)
B4.128i0.1884(2)0.1594(2)0.4149(3)10.28(5)
B5.18i0.1150(2)0.4078(2)0.3354(3)10.19(5)
B5.28i0.1066(2)0.3127(2)0.4060(3)10.18(5)
B5.38i0.0255(2)0.4553(2)0.4053(3)10.20(5)
B5.48i0.0175(2)0.3589(2)0.3358(3)10.18(4)
B5.54h0.4628(3)0.1121(3)1/210.27(7)
B5.64h0.1675(3)0.3812(3)1/210.39(7)
B5.74h0.1202(3)0.4681(3)1/210.31(7)
B5.84h0.0108(3)0.3023(3)1/210.28(7)
B6.18i0.3311(2)0.3858(2)0.3061(3)10.19(4)
B6.28i0.3530(2)0.4752(2)0.4064(3)10.35(5)
B6.38i0.4294(2)0.4214(2)0.3063(3)10.14(4)
B6.48i0.4150(2)0.3223(2)0.3052(3)10.18(4)
B6.58i0.5013(2)0.3652(2)0.4046(3)10.20(4)
B6.68i0.3268(2)0.2925(2)0.4058(3)10.43(5)
Si6.7b4h0.2784(3)0.3866(3)1/20.575(6)0.22(6)
B6.7b4h0.2785(13)0.3961(11)1/20.425(6)0.22(6)
Si6.8c4h0.4429(3)0.2787(3)1/20.478(6)0.17(7)
B6.8c4h0.4492(11)0.2818(12)1/20.522(6)0.17(7)
Si6.9d4h0.4655(3)0.4626(3)1/20.440(6)0.17(8)
B6.9d4h0.4589(9)0.4537(7)1/20.560(60)0.17(8)
B7.18i0.3911(4)0.3747(4)0.1181(8)10.30e
B7.28i0.3182(17)0.2183(16)0.502(31)0.46(1)0.30e
B7.34g0.4569(3)0.0212(2)00.23(1)0.30e
B7.44g0.0766(4)0.1555(6)00.29(1)0.30e
B7.54g0.1438(11)0.2507(11)00.18(1)0.30e
B7.64g0.2552(10)0.2629(9)00.43(1)0.30e
B7.74h0.2054(15)0.0230(14)1/20.08(1)0.30e
Y8i0.39628(1)0.05199(1)0.22964(3)10.22f
Si4h0.34402(8)0.07974(8)1/20.798(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]
AtomSitexyzOcc.*Ueq.(nm2×103)
Sc2d1/32/30.4426(1)0.93(1)16.1(4)
B16i0.4909(4)0.5091(2)0.2177(2)13.8(4)
B26i0.5580(1)0.4420(2)0.0612(1)13.5(4)
B36i0.7737(2)0.2263(2)0.3175(2)14.5(4)
B46i0.8383(4)0.1617(2)0.1611(2)14.2(4)
B56i0.8945(2)0.1055(2)0.4331(2)14.8(4)
B61a00015(1)
C2c000.1338(3)14.1(9)
N2d1/32/30.2446(3)16.1(8)
  • The sum of those values was fixed at 1.0.

Table IVb

b. Structure data of YB22C2N[6]
AtomSitexyzOcc.*biso3)
Y6c000.349(2)0.74(4)0.62(5)
B118h0.223(6)−0.223(6)0.442(3)1.02.37(0)
B218h0.557(2)0.442(8)0.349(4)1.02.37(0)
B318h0.151(8)0.303(6)0.404(3)1.02.37(0)
B418h0.438(0)0.562(0)0.379(0)1.02.37(0)
B56c2/31/30.454(2)1.01(4)2.50(4)
B618h0.499(6)0.500(4)0.417(5)1.02.37(0)
B718h0.102(1)−0.102(1)0.468(5)1.03.37(0)
B818h0.334(9)0.167(4)0.494(7)1.02.37(0)
C16c2/31/30.485(8)1.16(4)3.19(0)
C26c2/31/30.423(2)0.99(6)3.19(0)
N6c000.401(3)0.84(0)0.95(8)

Table IVc

c. Structure data of YB28.5C4[7]
AtomSitexyzOcc.*Ueq.(nm2×103)
Y16c000.3200(1)0.83(9)7(1)
C26c000.2787(2)1.12(1)6(3)
C36c2/31/30.2129(2)1.06(2)5(3)
C46c2/31/30.2639(2)1.05(3)11(3)
B56c2/31/30.2385(3)1.12(1)17(4)
C66c1/3−1/30.1922(2)1.08(5)11(3)
B73b1/3−1/31/61.08(0)13(6)
B818h0.1096(8)−0.1096(8)0.2265(1)1.02(1)
B918h0.2136(17)0.1068(8)0.3677(1)1.04(1)
B1018h0.2177(18)0.1089(9)0.1780(1)1.03(1)
B1118h0.1703(8)−0.1703(8)0.1968(1)1.03(1)
B1218h0.2255(8)0.4511(17)0.2498(1)1.03(1)
B1318h0.4631(17)0.2316(8)0.3462(1)1.03(1)
B1418h0.1632(8)0.3263(17)0.2795(1)1.03(1)
B1518h0.5030(9)0.4970(9)0.2690(1)1.04(2)
B1618h0.3422(17)0.1711(8)0.2077(1)1.04(1)
BC176c000.2506(4)0.51(9)6(8)

Table Va

Structure data for YxB12C0.33Si3.0 (x=0.68)[8]
AtomSitexyzOcc.*Ueq.(nm2×103)
Y9e1/61/31/30.68(1)6.1(1)
B136i0.4916(1)0.1556(1)0.1353(1)1.04.5(1)
B236i0.3671(1)0.0400(1)0.2181(1)1.04.6(1)
B318h0.4838(2)0.2419(1)0.2307(1)1.07.4(2)
B418h0.2900(2)0.1450(1)0.2697(1)1.05.1(2)
C36c2/31/30.2666(12)0.58(5)*2.9(5)
Si16c1/32/30.2379(0)1.02.7(1)
Si218h0.4648(0)0.5352(0)0.2730(0)1.04.1(1)
Si36c2/31/30.2917(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]
AtomsDistance (Å)AtomsDistance (Å)
C3-B31.703(7)C3-C32.198
Si3-B31.887(3)Si3-C30.413
C3-Si31.786(24)Si3-Si31.373(10)

Table VI

Structure data for ScB19+xSiy (x=0.7, y=0.18)a
AtomSitexyzOcc.Ueq.(nm2×103)
B18b−0.12280.23890.12611.05.06
B(2)8b−0.03330.13550.20971.05.5
B(3)8b−0.04280.31160.22941.05.18
B(4)8b−0.03980.39170.11591.05.36
B(5)8b−0.01130.11290.07861.06.27
B(6)8b−0.02730.2720.02771.05.24
B(7)8b0.11540.22580.2441.05.93
B(8)8b0.10270.39020.1921.05.46
B(9)8b0.12650.10580.15481.05.73
B(10)8b0.1270.19510.04531.05.04
B(11)8b0.11420.36240.06451.05.16
B(12)8b0.20930.26180.14031.05.22
B(13)8b0.31870.05880.36341.09.81
B(14)8b0.39330.20690.3261.08.95
B(15)8b0.21350.19780.34491.010.19
B(16)8b0.470.11420.41311.06.57
B(17)8b0.46620.28870.42391.06.27
B(18)8b0.19030.09460.45090.6529.15
B(19)8b0.27210.18610.54531.06.32
B(20)8b0.35290.0420.49331.06.37
B(21)8b0.44450.18650.5261.08.9
B(22)4a0.33540.33540.51.08.92
B(23)4a0.03470.03470.51.010.25
B(24)8b0.31330.33670.3810.63114.73
Sc(1)8b0.29640.48570.13160.8114.73
Sc(2)8b0.29810.3750.29680.19416.22
Sc(3)8b0.08490.01070.32150.1285.66
Si8b0.17580.00370.42270.20310.09

a Obtained by structure analysis.

Table VII

Structure data for ScB17C0.25.
AtomSitexyzOcc.Ueq.(nm2×103)
Sc12o0.4251(1)0.8502(1)0.7496(2)1.05.8(4)
B112p0.6699(4)0.7362(4)0.01.03.2(9)
B212p0.5300(4)0.6629(4)0.01.06.4(9)
B324r0.5985(3)0.7380(3)0.8351(4)1.03.7(7)
B412o0.1419(7)0.2838(5)0.9011(6)1.06.6(9)
B512o0.5242(4)0.2621(2)0.0986(4)1.04.3(9)
B64h1/32/30.8288(10)1.05(2)
B74h1/32/30.6165(10)1.05(2)
B824r0.3077(3)0.9274(3)0.6661(4)1.04.4(7)
B912g0.4395(4)0.00.5984(6)1.05.3(8)
B1012q0.5375(5)0.6562(5)1/21.06(1)
B1112n0.7571(4)0.00.5995(6)1.05.0(9)
B1212q0.2266(5)0.3405(4)1/21.06(1)
B1312o0.0771(2)0.1542(5)0.8347(7)1.04(1)
B1412n0.1327(4)0.00.6664(7)1.08(1)
B/C156l0.4694(3)0.9388(7)0.0B/C=0.73/0.278(1)
B/C166m0.3944(6)0.7888(7)1/2B/C=0.80/0.2013(1)
B176l0.0391(12)0.0782(24)0.00.5345(8)
B186m0.0379(10)0.0758(10)1/20.6744(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).
AtomSitexyzOcc.Ueq.(nm2×103)
B148h0.0613(2)0.0613(2)0.6638(2)1.06.62
B248h0.1209(2)0.1209(2)0.6832(2)1.07.03
B348h0.0864(2)0.0864(2)0.5206(2)1.07.83
B448h0.1478(2)0.1478(2)0.5438(2)1.08.18
B548h0.1899(2)0.1899(2)0.9098(2)1.08.17
B,C648h0.2219(2)0.2219(2)0.8378(2)B/C=0.58/0.428.38
B748h0.1068(2)0.1068(2)0.8320(2)1.05.93
B848h0.1410(2)0.1410(2)0.7596(2)1.06.85
B948h0.3018(2)0.3018(2)0.4030(3)1.013.28
B1048h0.2191(2)0.2191(2)0.9796(3)1.011.33
B1148h0.7816(2)0.7816(2)0.1217(3)1.013.61
B1248h0.3019(2)0.3019(2)0.4927(3)1.010.07
B1396i0.7693(2)0.9520(2)0.1663(2)1.014.96
B1448h0.0485(2)0.0485(2)0.8212(3)1.07.51
B1548h0.0340(2)0.0340(2)0.1403(3)1.015.19
B1696i0.7875(2)0.9762(2)0.0845(2)1.016.48
B1748h0.0326(2)0.0326(2)0.7384(3)1.014.68
B,C1816e0.3494(3)0.3494(3)0.3494(3)B/C=0.51/0.499.68
B,C1916e0.0623(3)0.0623(3)0.0623(3)B/C=0.85/0.1512.11
B,C2016e0.4447(2)0.4447(2)0.4447(2)B/C=0.73/0.278.90
C116e0.1947(3)0.1947(3)0.1947(3)1.015.45
Si14a0.2500(0)0.2500(0)0.2500(0)1.016.19
Si24a0.5000(0)0.5000(0)0.5000(0)0.3837.82
Sc116e0.9409(04)0.9409(04)0.9409(04)1.08.9a
Sc216e0.1270(07)0.1270(07)0.1270(07)0.9932.99a
Sc348h0.0689(04)0.0689(04)0.3216(04)0.9511.05a
AtomU11U22U33U23U13U12
Sc18.968.968.96−0.91−0.91−0.91
Sc232.9932.9932.99−9.42−9.42−9.42
Sc312 .2512.258.65−0.33−0.33−0.12

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).
AtomSitexyzOcc.Ueq.(nm2×103)
B18i0.3347(1)0.2050(2)0.6241(2)1.05.8(4)
B28i0.1410(2)−0.1034(2)0.2728(2)1.06.6(4)
B38i0.2612(1)0.2836(2)0.6215(2)1.05.8(4)
B48i0.4280(1)0.2589(2)0.6235(2)1.06.0(4)
B58i0.3484(2)0.2963(2)0.5582(2)1.05.3(4)
B68i0.2823(1)0.2312(2)0.7301(2)1.05.4(4)
B78i0.3070(1)0.3795(2)0.6211(2)1.05.1(4)
B88i0.4055(1)0.3652(2)0.6226(2)1.05.3(4)
B98i0.3898(1)0.2167(2)0.7324(2)1.05.8(4)
B108i0.3476(2)0.3034(2)0.7929(2)1.06.4(4)
B118i0.2682(1)0.3424(2)0.7236(2)1.05.1(4)
B128i0.4371(2)0.3209(2)0.7295(2)1.05.9(4)
B138i0.4587(2)−0.0243(2)0.8542(2)1.07.4(4)
B148i0.3552(1)−0.0209(2)0.7027(2)1.05.8(4)
B158i0.3940(1)0.0421(2)0.7953(2)1.05.4(4)
B168i0.3019(2)−0.0052(2)0.8126(2)1.06.5(4)
B178i0.6125(2)0.1769(2)0.8143(2)1.06.6(4)
B188i0.5250(2)0.1195(2)0.7960(2)1.05.9(4)
B198i0.0752(2)0.3872(2)0.0943(2)1.06.2(4)
B208i0.6791(2)0.1048(2)0.8810(2)1.06.3(4)
B218i0.4539(2)−0.0273(2)0.7328(2)1.05.7(4)
B228i0.5951(2)0.1197(2)0.7028(2)1.06.4(4)
B238i0.3716(2)−0.0065(2)0.9054(2)1.06.7(4)
B248i0.1886(2)0.3891(2)0.2408(2)1.06.1(4)
B254h0.5570(2)0.3161(2)0.5000(0)1.04.8(6)
B268i0.5896(2)0.1702(2)0.6004(2)1.06.1(4)
B274h0.4658(2)−0.1389(2)0.5000(0)1.05.9(6)
B288i0.6782(1)0.2169(2)0.5618(2)1.05.3(4)
B294h0.3651(2)−0.1350(2)0.5000(0)1.03.4(6)
B308i0.5115(1)0.2348(2)0.5630(2)1.05.4(4)
C314h0.6546(2)0.3025(2)0.5000(0)1.07.3(5)
B328i0.6020(2)0.2784(2)0.6021(2)1.05.7(4)
C334h0.1831(2)0.0261(2)0.5000(0)1.06.2(5)
C344h0.3222(2)−0.0486(2)0.5000(0)1.08.9(6)
B358i0.2270(2)0.0603(2)0.6016(2)1.06.3(4)
B368i0.7354(1)0.5437(2)0.4379(2)1.06.0(4)
B374h0.7189(2)0.3766(2)0.5000(0)1.06.4(6)
B384h0.3734(2)0.0459(2)0.5000(0)1.06.8(6)
B398i0.3187(1)0.0127(2)0.6004(2)1.05.6(4)
B408i0.3098(2)0.1178(2)0.5629(2)1.06.2(4)
B418i0.4507(1)0.4330(2)0.5607(2)1.05.2(4)
B428i0.0390(2)0.0341(2)0.6004(2)1.06.1(4)
C434h0.5297(2)0.4086(2)0.5000(0)1.07.7(6)
B444h0.0943(2)0.0123(2)0.5000(0)1.05.9(6)
B458i0.2050(2)0.1636(2)0.7716(2)1.06.0(4)
B468i0.0681(2)0.1263(2)0.1059(2)1.08.9(5)
B478i0.6154(1)0.3328(2)0.7019(2)1.05.3(4)
B488i0.0749(2)0.0661(2)0.7017(2)1.06.7(4)
B498i0.1163(2)0.2096(2)0.8164(2)1.06.3(4)
B508i0.0317(2)0.1444(2)0.7735(2)1.06.1(4)
B518i0.0415(2)0.0348(2)0.1842(2)1.07.5(4)
B528i0.1772(1)0.0777(2)0.7000(2)1.05.7(4)
B538i0.1314(2)−0.0047(2)0.2313(2)1.09.2(4)
B548i0.1279(2)0.0314(2)0.1094(2)1.018.9(6)
B558i0.2129(2)0.0524(2)0.1870(2)1.07.7(4)
B568i0.1744(2)0.1361(2)0.1069(2)1.09.2(5)
B578i0.7574(2)0.1419(2)0.9408(2)1.09.6(5)
B584g0.8776(2)0.2582(3)0.0000(0)1.09.5(6)
B598i0.8460(2)0.1852(2)0.9102(2)1.07.4(5)
B604g0.2774(2)0.2621(3)0.0000(0)1.010.1(7)
B614g0.4196(3)0.3404(3)0.0000(0)1.017.6(8)
B624g0.1589(4)0.8983(4)0.0000(0)0.586.0(16)
C/B638i0.4300(1)0.1383(1)0.7908(2)C/B=0.80/0.206.2(4)
B644g0.1305(4)−0.0080(4)0.0000(0)0.7814.9(15)
C654h0.5219(2)−0.0431(2)0.5000(0)1.012.6(6)
B664g0.9242(3)0.3500(3)0.0000(0)1.011.9(7)
B674g0.2231(2)0.1635(2)0.0000(0)1.08.6(6)
B684g0.0246(2)0.3536(2)0.0000(0)1.06.8(6)
B694g0.5216(2)0.3482(3)0.0000(0)1.08.3(6)
B704g0.8751(2)0.4428(3)0.0000(0)1.010.3(7)
B/Si718i0.1440(4)0.9256(4)0.0604(4)B+Si=0.30
(B/Si=0.9/0.1)
6.4(10)
Sc18i0.47761(2)0.24988(3)0.88052(3)0.976.0(1)a
Sc22a0.50000(0)0.50000(0)0.00000(0)0.9614.9(3)a
Sc38i0.44587(3)0.10615(3)0.63668(3)0.976.2(1)a
Sc48i0.31793(3)0.15473(3)0.87857(3)0.977.1(1)a
Sc54g0.13723(4)0.27037(4)0.00000(0)0.968.8(2)a
Sc64g0.24837(5)0.00566(5)0.00000(0)0.909.3(2)a
Sc72c0.50000(0)0.00000(0)0.00000(0)0.618.3(4)a
AtomU11U22U33U23U13U12
Sc15.5(2)7.6(2)4.9(2)−0.8(2)0.2(1)0.4(2)
Sc214.2(5)15.2(5)15.2(5)0.000.004.9(4)
Sc37.4(2)5.6(2)5.5(2)−0.3(1)0.3(2)1.2(1)
Sc44.4(2)11.5(2)5.4(2)0.1(2)0.7(1)−0.3(2)
Sc55.8(3)11.2(3)9.5(3)0.000.003.0(2)
Sc610.3(3)8.3(3)9.4(3)0.000.00−2.6(3)
Sc711.3(7)10.7(7)2.9(6)0.000.00−4.6(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).
AtomSitexyzOcc.Ueq.(nm2×103)
B16n0.8073(5)0.4037(3)0.0812(3)1.06.8(10)
B26n0.0650(5)0.5325(2)0.1400(2)1.06.0(9)
B36n0.9269(5)0.4634(2)0.0374(2)1.04.4(9)
B46n0.9436(5)0.4718(3)0.1852(3)1.06.9(10)
B512o0.8402(4)0.3568(3)0.1453(2)1.07.1(7)
B612o0.9843(3)0.3894(3)0.1412(2)1.06.0(7)
B712o0.0316(3)0.4545(3)0.0749(2)1.05.7(7)
B812o0.8989(4)0.3458(4)0.0781(2)1.07.1(7)
B96n0.1969(5)0.5984(3)0.1645(3)1.08.0(10)
B106n0.2446(5)0.6223(3)0.2375(3)1.08.2(11)
B116n0.2920(2)0.5839(5)0.1205(2)1.05.3(9)
B126n0.2647(3)0.5294(5)0.1913(2)1.05.7(9)
B136n0.2671(59)0.2671(5)0.3155(3)1.08.3(10)
B146n0.8217(3)0.1784(3)0.3748(3)1.012.2(11)
B156n0.7742(3)0.2258(3)0.2397(2)1.06.1(9)
B1612o0.7213(4)0.0679(4)0.3317(2)1.010.4(8)
B1712o0.8736(4)0.3358(4)0.2828(2)1.08.9(7)
B186n0.7304(3)0.2697(3)0.2990(3)1.012.0(12)
B1912o0.9027(4)0.2288(4)0.2599(2)1.08.7(7)
B2012o0.8261(5)0.3023(5)0.3556(2)1.017.5(10)
B/C216n0.0808(5)0.0808(5)0.3880(2)B/C=0.55/0.456.7(9)
B226n0.0675(3)0.0675(3)0.3478(2)1.06.8(10)
B236n0.9185(5)0.0408(2)0.2783(2)1.05.8(9)
B246n0.9333(3)0.1334(5)0.3221(2)1.06.0(10)
B/C256l0.3352(5)0.5516(5)0.0B/C=0.55/0.456.8(10)
B2612o0.3193(3)0.4403(4)0.0374(2)1.05.8(7)
B276n0.1829(2)0.3658(5)0.0603(2)1.04.2(9)
B286l0.2238(5)0.3231(5)0.01.05.4(9)
B296n0.2548(3)0.5096(5)0.0612(3)1.06.0(9)
B3012o0.1777(4)0.4848(4)0.3452(2)1.08.9(7)
B316n0.2658(3)0.5316(6)0.5902(3)1.011.8(11)
B326n0.1323(3)0.2646(5)0.3660(3)1.07.8(10)
B336n0.1854(3)0.3708(5)0.3161(3)1.07.7(10)
B3412o0.0915(4)0.3082(4)0.4271(2)1.08.7(7)
B3512o0.0677(4)0.3465(4)0.3582(2)1.09.6(7)
B3612o0.1183(5)0.4431(5)0.4173(2)1.015.6(9)
B376n0.2096(3)0.7905(3)0.4609(3)1.09.7(11)
B/C386m0.0027(5)0.1179(5)0.5B/C=0.65/0.356.8(9)
B396m0.7666(5)0.1089(5)0.51.06.9(10)
B4012o0.9869(4)0.2146(4)0.4628(2)1.07.4(7)
B/C416n0.9211(2)0.1578(5)0.4421(2)B/C=0.45/0.557.1(9)
B426n0.8514(3)0.1486(3)0.4387(3)1.06.7(9)
B436l0.2387(5)0.2133(5)0.01.06.4(10)
B4412o0.8843(3)0.2383(3)0.0392(2)1.06.0(7)
B453j0.1431(7)0.0716(3)0.01.03.3(13)
B466n0.2359(5)0.1180(2)0.0579(2)1.04.6(9)
B476n0.1969(3)0.3938(6)0.1835(3)1.012.4(12)
B486n0.1543(3)0.3086(5)0.1262(2)1.06.0(10)
B4912o0.0178(4)0.2465(4)0.2240(2)1.09.9(8)
B506n0.0872(2)0.1745(5)0.2267(2)1.06.6(9)
B5112o0.0563(4)0.3250(4)0.1626(2)1.08.7(7)
B526n0.1530(3)0.3060(6)0.2517(3)1.013.3(12)
B5312o0.1623(3)0.1884(3)0.1601(2)1.05.9(7)
B546m0.4507(8)0.3567(8)0.51.027.0(18)
B5512o0.4300(9)0.9827(9)0.4547(4)0.8743.8(29)
B566n0.5907(5)0.4093(5)0.3925(5)0.6617.7(32)
B576n0.8050(13)0.4025(7)0.4762(6)0.5116.9(40)
B5812o0.5007(9)0.3781(9)0.4206(5)0.4412.2(28)
B596n0.8881(16)0.4440(8)0.4595(8)0.5530.9(53)
C602i0.66670.33330.7126(5)1.015.9(21)
B611a0.00.00.01.010.5(27)
B626n0.1877(5)0.5939(3)0.3066(3)1.09.4(11)
C636n0.7421(2)0.2579(2)0.1798(2)1.08.6(9)
B/C646n0.9344(5)0.4672(2)0.2578(2)B/C=0.57/0.436.2(10)
B656n0.9172(3)0.0828(3)0.1237(3)1.06.1(9)
B661f0.66670.33330.51.043.4(68)
B/C672h0.33330.66670.5774(5)B/C=0.71/0.2910.5(22)
B682i0.66670.33330.0639(4)1.05.0(16)
B692h0.33330.66670.3006(8)0.490.0(44)
Si12i0.66670.33330.3919(2)0.8730.7(16)
Si22i0.66670.33330.2078(1)1.05.0(5)
Sc12g0.00.00.17777(8)0.985.5(4)a
Sc23j0.74237(6)0.74237(6)0.00.957.0(4)a
Sc36n0.07873(4)0.07873(4)0.06563(4)0.964.5(2)a
Sc412o0.07726(8)0.43056(8)0.24776(3)0.879.4(2)a
Sc56n0.82732(5)0.82732(5)0.14302(6)0.9619.5(4)a
Sc66n0.50007(6)0.50007(6)0.35580(6)0.9114.4(3)a
Sc73k0.40577(10)0.40577(10)0.50.8831.1(9)a
Sc86n0.74848(9)0.25152(9)0.45210(9)0.496.3(5)a
AtomU11U22U33U23U13U12
Sc14.7(5)4.7(5)7.1(8)0.00.02.4(3)
Sc28.5(6)8.5(6)7.3(6)0.00.06.8(6)
Sc34.6(3)4.6(3)4.1(4)0.2(2)0.2(2)2.1(4)
Sc47.0(4)8.5(4)11.6(3)4.2(3)1.4(3)3.1(2)
Sc526.9(6)26.9(6)18.2(6)2.8(2)2.8(2)23.6(7)
Sc613.6(5)13.6(5)16.4(6)0.1(2)0.1(2)7.1(5)
Sc715.0(9)15.0(9)66.7(21)0.00.010.3(9)
Sc84.9(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

  1. 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.
  2. Minerals Yearbook. The Bureau. 1960.
  3. 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.
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  6. 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.
  7. 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.
  8. 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.
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