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Chemical data page
This article contains crystal structure data used in the article crystal structure of boron-rich metal borides .
Structure data for YAlB14 [ 1]
Atom
Site
x y z Occ.*
b iso (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 Y0.62 Al0.71 B14 .[ 2]
Anisotropic displacement parameters for YAlB14 [ 1]
Atom
U 11 (Å2 )U 22 (Å2 )U 33 (Å2 )U 13 (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)
Structure data for YB62 [ 3]
Atom
Site
x y z Occ.*
U eq. (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)
Structure data for YB41 Si1.2 a [ 4]
Atom
Site
x y z Occ.*
b iso (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 -n th icosahedron to which the Bn,n belongs. Si6.n and B6.n belong to the B12 Si3 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 β11 + b 2 β22 + c 2 β33 ).
Structure data for homologous compounds.
a . Structure data of ScB15.5 CN[ 5]
Atom
Site
x y z Occ.*
U eq. (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.
b . Structure data of YB22 C2 N[ 6]
Atom
Site
x y z Occ.*
b iso (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)
c . Structure data of YB28.5 C4 [ 7]
Atom
Site
x y z Occ.*
U eq. (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)
Structure data for Yx B12 C0.33 Si3.0 (x=0.68)[ 8]
Atom
Site
x y z Occ.*
U eq. (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.
Interatomic distances between the listed sites of Yx B12 C0.33 Si3.0 [ 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)
Structure data for ScB19+x Siy (x=0.7, y=0.18)a
Atom
Site
x y z Occ.
U eq. (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.
Structure data for ScB17 C0.25 .
Atom
Site
x y z Occ.
U eq. (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)
Structure data for Sc0.83−x B10.0−y C0.17+y Si0.083−z (x = 0.030, y = 0.36 and z = 0.026).
Atom
Site
x y z Occ.
U eq. (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
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.
Structure data for Sc4.5−x B57−y+z C3.5−z (x =0.27, y = 1.1, z = 0.2).
Atom
Site
x y z Occ.
U eq. (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
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.
Structure data for Sc3.67−x B41.4−y−z C0.67+z Si0.33−w (x =0.52, y =1.42, z =1.17 and w =0.02).
Atom
Site
x y z Occ.
U eq. (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
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.
^ 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 ^ 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 YB41 Si1.2 ". 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: REB15.5 CN (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: REB28.5 C4 ". 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
