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[求助] C70晶体结构

求c70 晶体结构cif文件，fcc相和hcp相均可，不要单分子的结构，谢谢

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1楼 2012-10-15 14:30:20

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linhua0402313: 金币+1, 感谢回帖，欢迎常来晶体板块 2012-10-25 08:32:46
ciciw: 金币+10 2012-10-25 09:50:32

*data for ICSD #75506
Coll Code 75506
Rec  Date 1996/04/22
Chem Name Carbon
Structured  C70
Sum       C70
D(calc)    1.73
Title    Low-temperature structure of solid C70
Author(s) van Smaalen, S.;Petricek, V.;de Boer, J.L.;Dusek, M.;Verheijen,
         M.A.;Meijer, G.
Reference Chemical Physics Letters
         (1994), 223, 323-328
Unit Cell 10.016(6) 17.349(10) 18.53(5) 90. 90. 90.
Vol       3219.91
Z          4
Space Group P b n m
SG Number 62
Cryst Sys orthorhombic
Pearson    oP280
Wyckoff    d31 c10
R Value    .096
Red Cell P  10.016 17.349 18.53 90 90 90 3219.914
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments The refinement indicated nearly equal volumes for the three
         domains. An additional independent C70 cage, SOF=0.12, was
         included in the refinement at (1/2 1/2 1/4) to account for
         stacking faults in the hcp array; data omitted from entry.
         Total SOF on at least one site differs from unity (SOF <
         0.997 resp. SOF > 1.003)
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-073-9761
         Temperature in Kelvin: 220
         Structure determined on a twinned crystal
         X-ray diffraction from single crystal
         The coordinates given in the paper contain an error. The
         values in the database have been corrected.
         Position of 34 Elements of C Are Undetermined.
Atom  # OX SITE    x          y          z          SOF    H
C 1  +0 4 c 0.16762    0.09432    0.25          0.880(3) 0
C 2  +0 4 c 0.50638    -.04351    0.25          0.880(3) 0
C 3  +0 4 c 0.83812    0.0999    0.25          0.880(3) 0
C 4  +0 4 c 0.70439    0.32638    0.25          0.880(3) 0
C 5  +0 4 c 0.28999    0.32293    0.25          0.880(3) 0
C 6  +0 4 c 0.19387    0.25963    0.25          0.880(3) 0
C 7  +0 4 c 0.24219    0.02198    0.25          0.880(3) 0
C 8  +0 4 c 0.64859    -.02492    0.25          0.880(3) 0
C 9  +0 4 c 0.85144    0.18373    0.25          0.880(3) 0
C 10 +0 4 c 0.57041    0.35959    0.25          0.880(3) 0
C 11 +0 8 d 0.38001    0.16642    0.4622       0.880(3) 0
C 12 +0 8 d 0.45324    0.09538    0.4622       0.880(3) 0
C 13 +0 8 d 0.59289    0.11364    0.4622       0.880(3) 0
C 14 +0 8 d 0.60596    0.19597    0.4622       0.880(3) 0
C 15 +0 8 d 0.4744    0.22858    0.4622       0.880(3) 0
C 16 +0 8 d 0.2641    0.17256    0.4227       0.880(3) 0
C 17 +0 8 d 0.40731    0.03363    0.4227       0.880(3) 0
C 18 +0 8 d 0.68042    0.06934    0.4227       0.880(3) 0
C 19 +0 8 d 0.70599    0.23034    0.4227       0.880(3) 0
C 20 +0 8 d 0.44869    0.29413    0.4227       0.880(3) 0
C 21 +0 8 d 0.21674    0.1082    0.3806       0.880(3) 0
C 22 +0 8 d 0.4987    -.01225    0.3806       0.880(3) 0
C 23 +0 8 d 0.78425    0.10534    0.3806       0.880(3) 0
C 24 +0 8 d 0.67877    0.29848    0.3806       0.880(3) 0
C 25 +0 8 d 0.32803    0.30024    0.3806       0.880(3) 0
C 26 +0 8 d 0.23781    0.24082    0.3806       0.880(3) 0
C 27 +0 8 d 0.28674    0.04029    0.3806       0.880(3) 0
C 28 +0 8 d 0.63219    0.00519    0.3806       0.880(3) 0
C 29 +0 8 d 0.79675    0.18403    0.3806       0.880(3) 0
C 30 +0 8 d 0.55301    0.32966    0.3806       0.880(3) 0
C 31 +0 8 d 0.15996    0.13781    0.3147       0.880(3) 0
C 32 +0 8 d 0.43238    -.03427    0.3147       0.880(3) 0
C 33 +0 8 d 0.80004    0.06212    0.3147       0.880(3) 0
C 34 +0 8 d 0.75485    0.29379    0.3147       0.880(3) 0
C 35 +0 8 d 0.35926    0.34057    0.3147       0.880(3) 0
C 36 +0 8 d 0.17265    0.21767    0.3147       0.880(3) 0
C 37 +0 8 d 0.30475    -.00263    0.3147       0.880(3) 0
C 38 +0 8 d 0.70847    0.00181    0.3147       0.880(3) 0
C 39 +0 8 d 0.82589    0.22488    0.3147       0.880(3) 0
C 40 +0 8 d 0.49474    0.35828    0.3147       0.880(3) 0
*end for ICSD #75506
----------------------------------
*data for ICSD #412242
Coll Code 412242
Rec  Date 2005/04/01
Chem Name Carbon (70)
Structured  C70
Sum       C70
ANX       N
D(calc)    1.8
Title    Topochemical polymerization of C70 controlled by monomer crystal
         packing
Author(s) Soldatov, A.V.;Roth, G.;Dzyabchenko, A.;Johnels, D.;Lebedkin,
         S.;Meingast, C.;Sundqvist, B.;Haluska, M.;Kuzmany, H.
Reference Science
         (2001), 293, 680-683
Unit Cell 17.303(2) 9.9900(14) 17.924(4) 90.00 90.00 90.00
Vol       3098.28
Z          4
Space Group C c m m
SG Number 63
Cryst Sys orthorhombic
Pearson    oS280
Wyckoff    h14 g5 f2
R Value    .0911
Red Cell C  9.989 9.989 17.924 89.999 89.999 119.999 1549.144
Trans Red -0.500 0.500 0.000 / 0.500 0.500 0.000 / 0.000 0.000 -1.000
Comments The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-073-5048
         X-ray diffraction from single crystal
Atom  # OX SITE    x          y          z          SOF    H
C 1  +0 8 f 0.5649(3) 0.0000    0.9851(3)    1       0
C 2  +0 16 h  0.6180(3) 0.1200(4) 0.9723(2)    1       0
C 3  +0 16 h  0.6959(2) 0.0725(4) 0.9708(2)    1       0
C 4  +0 8 f 0.4849(3) 0.0000    0.9381(3)    1       0
C 5  +0 16 h  0.5954(2) 0.2264(4) 0.9291(2)    1       0
C 6  +0 16 h  0.7517(2) 0.1420(4) 0.9290(2)    1       0
C 7  +0 16 h  0.4775(2) 0.1167(4) 0.8860(2)    1       0
C 8  +0 16 h  0.5255(3) 0.2242(4) 0.8864(2)    1       0
C 9  +0 16 h  0.6513(2) 0.2985(4) 0.8853(2)    1       0
C 10 +0 16 h  0.7281(3) 0.2521(4) 0.8870(2)    1       0
C 11 +0 16 h  0.8100(2) 0.0698(3) 0.8872(2)    1       0
C 12 +0 16 h  0.4431(3) 0.0735(3) 0.8168(2)    1       0
C 13 +0 16 h  0.5401(2) 0.2931(4) 0.8178(2)    1       0
C 14 +0 16 h  0.6187(3) 0.3385(4) 0.8170(2)    1       0
C 15 +0 16 h  0.7736(3) 0.2514(5) 0.8162(2)    1       0
C 16 +0 16 h  0.8228(3) 0.1397(6) 0.8177(2)    1       0
C 17 +0 8 g 0.4536(3) 0.1418(6) 0.7500       1       0
C 18 +0 8 g 0.5026(3) 0.2599(6) 0.7500       1       0
C 19 +0 8 g 0.6592(3) 0.3471(6) 0.7500       1       0
C 20 +0 8 g 0.7398(4) 0.3032(5) 0.7500       1       0
C 21 +0 8 g 0.8430(4) 0.0755(5) 0.7500       1       0
*end for ICSD #412242

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2楼2012-10-25 08:08:30

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