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xczhou2008木虫 (小有名气)
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[交流]
求B、C、N、O四种非金属的晶体结构
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请问一下B、C、N、O四种非金属，在基态下的，晶体构型，空间群、原子位置和晶胞参数，谢谢！！！急需 只知道: B:rhombohedral -应该是R3M B12是稳定构型 C:hexagonal - 应该是graphite N:hexagonal O:cubic |
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gyliu
铁杆木虫 (职业作家)
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waiy2001(金币+1,VIP+0):3q 3-31 18:26
waiy2001(金币+1,VIP+0):3q 3-31 18:26
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*data for ICSD #94429 Coll Code 94429 Rec Date 2003/10/01 Chem Name Boron (12) - Alpha Structured B12 Sum B12 ANX N D(calc) 2.45 Title Electron deformation density in alpha-boron Author(s) Will, G.;Kiefer, B. Reference Zeitschrift fuer Anorganische und Allgemeine Chemie (2001), 627, 2100-2104 Unit Cell 4.9179 4.9179 12.5805 90 90 120 Vol 263.5 Z 3 Space Group R -3 m H SG Number 166 Cryst Sys trigonal/rhombohedral Pearson hR12 Wyckoff h2 R Value .0119 Red Cell RH 4.917 4.917 5.064 60.951 60.951 60 87.835 Trans Red 0.000 1.000 0.000 / 1.000 1.000 0.000 / 0.333 0.667 -0.333 Comments Electron structure calculation The structure has been assigned a PDF number (calculated powder diffraction data): 01-070-8401 X-ray diffraction from single crystal At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H B 1 +0 18 h 0.11886(1) 0.88114(1) 0.89133(1) 1. 0 B 2 +0 18 h 0.19686(1) 0.80314(1) 0.02432(1) 1. 0 *end for ICSD #94429 |
2楼2009-03-31 15:02:08
gyliu
铁杆木虫 (职业作家)
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★ ★ ★ ★ ★ ★ ★ ★ ★ ★
xczhou2008(金币+10,VIP+0):谢谢！ 3-31 15:28
xczhou2008(金币+10,VIP+0):谢谢！ 3-31 15:28
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*data for ICSD #76767 Coll Code 76767 Rec Date 2001/07/16 Mod Date 2006/10/01 Chem Name Carbon Structured C Sum C1 ANX N Min Name Graphite 2H D(calc) 2.26 Title Structure of graphite by neutron diffraction Author(s) Trucano, P.;Chen, R. Reference Nature (London) (1975), 258, 136-137 Journal of the Chemical Society. Faraday Transactions 2. (1976), 72, 446-455 Unit Cell 2.464(2) 2.464 6.711(4) 90. 90. 120. Vol 35.29 Z 4 Space Group P 63/m m c SG Number 194 Cryst Sys hexagonal Pearson hP4 Wyckoff c b R Value .042 Red Cell P 2.464 2.464 6.711 90 90 119.999 35.286 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Also refined in P1- with R=0.046. no significant deviation from P63/mmc Cell from 2nd ref. (Gamlen & White): 2.47, 6.93 for microcrystalline graphite Compound with mineral name: Graphite 2H Neutron diffraction (single crystal) The structure has been assigned a PDF number (calculated powder diffraction data): 01-089-7213 The structure has been assigned a PDF number (experimental powder diffraction data): 41-1487 Structure type : Graphite(2H) Atom # OX SITE x y z SOF H C 1 +0 2 b 0 0 0.25 1. 0 C 2 +0 2 c 0.3333 0.6667 0.25 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 C1 C0+ 0.0031 0.0031 0.016(2) 0.00155 0 0 C2 C0+ 0.0031 0.0031 0.017(2) 0.00155 0 0 *end for ICSD #76767 |
3楼2009-03-31 15:05:45
gyliu
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*data for ICSD #37238 Coll Code 37238 Rec Date 1983/12/31 Chem Name Dinitrogen - Beta Structured N2 Sum N2 ANX N D(calc) 1.42 Title Structure of N2 at 2.94 GPa and 300 K Author(s) Schiferl, D.;Cromer, D.T.;Ryan, R.R.;Larson, A.C.;le Sar, R.;Mills, R.L. Reference Acta Crystallographica C (39,1983-) (1983), 39, 1151-1153 Unit Cell 3.595(1) 3.595(1) 5.845(1) 90. 90. 120. Vol 65.42 Z 2 Space Group P 63/m m c SG Number 194 Cryst Sys hexagonal Pearson hP4 Wyckoff l R Value .049 Red Cell P 3.595 3.595 5.845 90 90 120 65.42 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments 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): 01-076-2379 Pressure in MPa: 2940 X-ray diffraction from single crystal Atom # OX SITE x y z SOF H ITF(B) N 1 +0 24 l 0.2096 0.5429 0.8053 0.1667 0 6.5 *end for ICSD #37238 |
4楼2009-03-31 15:07:01
gyliu
铁杆木虫 (职业作家)
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*data for ICSD #21107 Coll Code 21107 Rec Date 1980/01/01 Mod Date 2006/10/01 Chem Name Oxygen - Gamma Structured O2 Sum O2 ANX N D(calc) 1.36 Title Neutron diffraction determination of the crystal structure and magnetic form factor of gamma-oxygen Author(s) Cox, D.E.;Samuelsen, E.J.;Beckurts, K.H. Reference Physical Review, Serie 3. B - Solid State (1,1970-17,1977) (1973), 7, 3102-3111 Acta Crystallographica (1,1948-23,1967) (1964), 17, 777-778 Golden Book of Phase Transitions, Wroclaw (2002), 1, 1-123 Unit Cell 6.78(2) 6.78(2) 6.78(2) 90. 90. 90. Vol 311.67 Z 8 Space Group P m -3 n SG Number 223 Cryst Sys cubic Pearson cP16 Wyckoff l i R Value .035 Red Cell P 6.78 6.78 6.78 90 90 90 311.666 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Correction of 16574, model H Stable from 44 to 55 K (3rd ref., Tomaszewski), 24-44 K: R3- m, m.p. 55 K This publication corrects errors in an earlier one The structure has been assigned a PDF number (calculated powder diffraction data): 01-073-0229 Temperature in Kelvin: 46 X-ray diffraction from single crystal Atom # OX SITE x y z SOF H O 1 +0 16 i 0.0436(6) 0.0436(6) 0.0436(6) 0.25 0 O 2 +0 48 l 0.0340(7) 0.2516(20) 0.4151(6) 0.25 0 Lbl Type U11 U22 U33 U12 U13 U23 O1 O0+ 0.1311(34) 0.1311(34) 0.1311(34) -0.0180(18) -0.0180(18) -0.0180(18) O2 O0+ 0.0586(51) 0.1063(22) 0.0926(23) -0.0038(33) -0.0079(18) -0.0158(34) *end for ICSD #21107 |
5楼2009-03-31 15:08:08