[交流] 【求助】求助Ni3S2和Ni9S8的晶體結(jié)構(gòu)參數(shù)

求助Ni3S2和Ni9S8的晶體結(jié)構(gòu)參數(shù)

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1樓 2011-03-09 21:21:08

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Ni3S2

liulh(金幣+5): good 2011-03-09 21:55:46

*data for ICSD #10424
Coll Code 10424
Rec  Date 1980/01/01
Mod  Date 2005/10/01
Chem Name Nickel Sulfide (3/2)
Structured  Ni3 S2
Sum       Ni3 S2
ANX       N2O3
Min Name Heazlewoodite
D(calc)    5.86
Title    The crystal structure of heazlewoodite, and metallic bonds in sulfide
         minerals
Author(s) Fleet, M.E.
Reference American Mineralogist
         (1977), 62, 341-345
Unit Cell 4.0821(5) 4.0821(5) 4.0821(5) 89.475(9) 89.475(9) 89.475(9)
Vol       68.01
Z          1
Space Group R 3 2 R
SG Number 155
Cryst Sys trigonal/rhombohedral
Pearson    hR5
Wyckoff    e c
R Value    .045
Red Cell RR 4.082 4.082 4.082 89.475 89.475 89.475 68.014
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments Hexagonal setting: 5.7465, 7.1344
         Compound with mineral name: Heazlewoodite
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-071-1682
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 44-1418
         Structure type : Ni3S2
         X-ray diffraction (powder)
         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       ITF(B)
Ni 1  +0 3 e 0.5       0.247(2) -.247(2)    1.       0       1.13(9)
S 1  +0 2 c 0.255(3) 0.255(3) 0.255(3)    1.       0       0.05(9)
*end for ICSD #10424

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2樓2011-03-09 21:46:13

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zbdfwq5777

木蟲之王 (文學(xué)泰斗)

Ni9S8

*data for ICSD #63080
Coll Code 63080
Rec  Date 1989/06/19
Mod  Date 2006/10/01
Chem Name Nickel Sulfide (9/8)
Structured  Ni9 S8
Sum       Ni9 S8
ANX       N8O9
Min Name Godlevskite
D(calc)    5.28
Title    Structure of godlevskite, Ni9 S8.
Author(s) Fleet, M.E.
Reference Acta Crystallographica C (39,1983-)
         (1987), 43, 2255-2257
Unit Cell 9.3359(7) 11.2185(10) 9.4300(6) 90. 90. 90.
Vol       987.65
Z          4
Space Group C 2 2 2
SG Number 21
Cryst Sys orthorhombic
Pearson    oS68
Wyckoff    l6 k i h e d b
R Value    .041
Red Cell C  7.297 7.297 9.43 90 89.999 100.466 493.825
Trans Red 0.500 -0.500 0.000 / 0.500 0.500 0.000 / 0.000 0.000 1.000
Comments Contains 3 at.% Fe for Ni
         Compound with mineral name: Godlevskite
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-078-1886
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 22-1193
         Structure determined on a twinned crystal
         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
Ni 1  +0 4 e 0.2201(1) 0          0             1.       0
Ni 2  +0 2 b 0          0.5       0             1.       0
Ni 3  +0 4 i 0          0          0.21521(11) 1.       0
Ni 4  +0 4 k 0.25       0.25       0.27187(13) 1.       0
Ni 5  +0 4 h 0          0.23652(10) 0.5          1.       0
Ni 6  +0 2 d 0          0          0.5          1.       0
Ni 7  +0 8 l 0.37369(10) 0.68414(6)  0.12145(9)    1.       0
Ni 8  +0 8 l 0.12569(10) 0.58779(6)  0.37368(10) 1.       0
S 1  +0 8 l 0.13268(15) 0.61610(12) 0.13483(17) 1.       0
S 2  +0 8 l 0.36724(15) 0.61693(12) 0.36158(16) 1.       0
S 3  +0 8 l 0.38213(17) 0.34835(13) 0.11982(18) 1.       0
S 4  +0 8 l 0.11977(19) 0.38020(13) 0.38590(17) 1.       0
Lbl  Type    B11       B22       B33       B12       B13       B23
Ni1  Ni0+  0.600(27) 0.397(34) 0.552(32) 0          0          0.095(32)
Ni2  Ni0+  0.542(40) 0.479(48) 0.398(44) 0          0          0
Ni3  Ni0+  0.566(27) 0.476(33) 0.577(31) 0.119(33) 0          0
Ni4  Ni0+  0.511(31) 0.450(33) 0.576(38) -.015(27) 0          0
Ni5  Ni0+  1.096(33) 0.341(36) 0.837(36) 0          -.392(39) 0
Ni6  Ni0+  0.758(48) 0.845(54) 0.621(46) 0          0          0
Ni7  Ni0+  0.497(23) 0.478(19) 0.473(26) 0.036(21) -.005(23) -.021(21)
Ni8  Ni0+  0.460(24) 0.648(20) 0.430(24) 0.039(22) 0.022(23) -.073(22)
S1 S0+ 0.495(39) 0.565(35) 0.461(41) -.008(45) 0.017(46) -.025(36)
S2 S0+ 0.507(36) 0.701(35) 0.393(40) 0.030(46) -.097(44) -.092(34)
S3 S0+ 0.486(43) 0.654(37) 0.525(44) -.130(39) -.067(45) 0.010(39)
S4 S0+ 0.632(51) 0.678(39) 0.502(49) 0.099(46) 0.042(38) -.07(4)
*end for ICSD #63080

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3樓2011-03-09 21:46:38

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