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小木虫(金币+0.5):给个红包，谢谢回帖交流
*data for ICSD #2768
Coll Code 2768
Rec Date 1980/01/01
Mod Date 2006/04/01
Chem Name Nickel Sulfide (22.52/19.44) - Alpha
Structured Ni22.52 S19.44
Sum Ni22.52 S19.44
ANX N19O23
D(calc) 5.37
Title The crystal structure of alpha-Ni7 S6
Author(s) Fleet, M.E.
Reference Acta Crystallographica B (24,1968-38,1982)
(1972), 28, 1237-1241
Golden Book of Phase Transitions, Wroclaw
(2002), 1, 1-123
Unit Cell 3.274(1) 16.157(7) 11.359(4) 90. 90. 90.
Vol 600.87
Z 1
Space Group B m m b
SG Number 63
Cryst Sys orthorhombic
Pearson oS42
Wyckoff f6 c2
R Value .12
Red Cell B 3.274 5.910 16.157 90 89.999 106.078 300.434
Trans Red -1.000 0.000 0.000 / 0.500 0.000 0.500 / 0.000 1.000 0.000
Comments Stable up to 573 K (2nd ref., Tomaszewski)
The structure has been assigned a PDF number (calculated
powder diffraction data): 01-071-0540
The structure has been assigned a PDF number (experimental
powder diffraction data): 25-583
X-ray diffraction from single crystal
At least one temperature factor is implausible or
meaningless but agrees with the value given in the paper.
Atom # OX SITE x y z SOF H
S 1 +0 4 c 0.5 0.25 0.1418(7) 1. 0
S 2 +0 8 f 0 0.0450(3) 0.1207(4) 0.985(16) 0
S 3 +0 8 f 0 0.1527(4) 0.3858(6) 0.945(16) 0
Ni 1 +0 8 f 0.5 0.1277(4) 0.2162(6) 0.436(10) 0
Ni 2 +0 8 f 0 0.1728(2) 0.0399(2) 0.919(10) 0
Ni 3 +0 8 f 0 0.0289(4) 0.3164(4) 0.518(10) 0
Ni 4 +0 8 f 0 0.0346(4) 0.4805(5) 0.459(9) 0
Ni 5 +0 4 c 0.5 0.25 0.3448(4) 0.965(20) 0
Lbl Type B11 B22 B33 B12 B13 B23
S1 S0+ 1.64(40) 5.94(71) 0.17(26) 0 0 0
S2 S0+ 1.52(24) 1.21(21) 0.73(18) 0 0 0
S3 S0+ 3.36(34) 0.53(20) 1.76(18) 0 0 0
Ni1 Ni0+ 2.23(33) 0.72(26) 1.18(24) 0 0 0
Ni2 Ni0+ 0.80(12) 1.23(13) 0.91(10) 0 0 0
Ni3 Ni0+ 1.95(27) 1.67(26) 0.53(18) 0 0 0
Ni4 Ni0+ 1.18(26) 1.48(26) 0.89(22) 0 0 0
Ni5 Ni0+ 2.23(24) 2.42(24) 0.53(15) 0 0 0
*end for ICSD #2768 |
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