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yaowenzhi铜虫 (小有名气)
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[交流]
求助LiBH4的晶胞参数[求助完毕]
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请做晶体的大侠们帮我查查LiBH4的晶胞参数，最好有坐标什么的，可以发我邮箱yaowzh@gmail.com，谢谢大家了 [ Last edited by yaowenzhi on 2009-3-18 at 15:19 ] |
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xi2004
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warlen(金币+1,VIP+0):3Q~ 3-18 10:27
yaowenzhi(金币+6,VIP+0):xiexie 3-18 15:12
warlen(金币+1,VIP+0):3Q~ 3-18 10:27
yaowenzhi(金币+6,VIP+0):xiexie 3-18 15:12
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*data for ICSD #95207 Coll Code 95207 Rec Date 2003/10/01 Mod Date 2007/08/01 Chem Name Lithium Boron Hydride - Rt Structured Li B H4 Sum H4 B1 Li1 ANX ABX4 D(calc) .67 Title Lithium boro-hydride Li B H4 Author(s) Soulie, J.P.;Renaudin, G.;Cerny, R.;Yvon, K. Reference Journal of Alloys Compd. (2002), 346, 200-205 Golden Book of Phase Transitions, Wroclaw (2002), 1, 1-123 Unit Cell 7.17858(4) 4.43686(2) 6.80321(4) 90 90 90 Vol 216.68 Z 4 Space Group P n m a SG Number 62 Cryst Sys orthorhombic Pearson oP24 Wyckoff d c4 R Value .0349 Red Cell P 4.436 6.803 7.178 90 89.999 89.999 216.687 Trans Red 0.000 1.000 0.000 / 0.000 0.000 -1.000 / -1.000 0.000 0.000 Comments Stable up to 382 K, above P63mc (2nd ref., Tomaszewski) The structure has been assigned a PDF number (calculated powder diffraction data): 01-070-9017 Rietveld profile refinement applied Synchrotron radiation (powder) Atom # OX SITE x y z SOF H ITF(B) Li 1 +1 4 c 0.1568(4) 0.250 0.1015(6) 1. 0 5.9(1) B 1 +3 4 c 0.3040(3) 0.250 0.4305(1) 1. 0 3.3(1) H 1 -1 4 c 0.900(1) 0.250 0.956(3) 1. 0 5.3(2) H 2 -1 4 c 0.404(2) 0.250 0.280(2) 1. 0 5.3(2) H 3 -1 8 d 0.172(2) 0.054(2) 0.428(1) 1. 0 5.3(2) *end for ICSD #95207 |
2楼2009-03-18 09:44:59
xi2004
至尊木虫 (职业作家)
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*data for ICSD #95208 Coll Code 95208 Rec Date 2003/10/01 Mod Date 2007/08/01 Chem Name Lithium Boron Hydride - Ht Structured Li B H4 Sum H4 B1 Li1 ANX ABX4 D(calc) .66 Title Lithium boro-hydride Li B H4 Author(s) Soulie, J.P.;Renaudin, G.;Cerny, R.;Yvon, K. Reference Journal of Alloys Compd. (2002), 346, 200-205 Golden Book of Phase Transitions, Wroclaw (2002), 1, 1-123 Unit Cell 4.27631(5) 4.27631(5) 6.94844(8) 90 90 120 Vol 110.04 Z 2 Space Group P 63 m c SG Number 186 Cryst Sys hexagonal Pearson hP12 Wyckoff c b3 R Value .0549 Red Cell P 4.276 4.276 6.948 90 90 120 110.04 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Stable above 382 K, below Pnma (2nd ref., Tomaszewski) The structure has been assigned a PDF number (calculated powder diffraction data): 01-074-3113 Rietveld profile refinement applied Synchrotron radiation (powder) Temperature in Kelvin: 408 Atom # OX SITE x y z SOF H ITF(B) Li 1 +1 2 b 0.3333 0.6667 0. 1. 0 1.0(2) B 1 +3 2 b 0.3333 0.6667 0.553(1) 1. 0 8.6(4) H 1 -1 2 b 0.3333 0.6667 0.370(2) 1. 0 3.5(5) H 2 -1 6 c 0.172(2) 0.344(4) 0.624(3) 1. 0 6.4(4) *end for ICSD #95208 |
3楼2009-03-18 09:45:16
xi2004
至尊木虫 (职业作家)
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*data for ICSD #173101 Coll Code 173101 Rec Date 2008/08/01 Chem Name Lithium Tetrahydridoborate - Phase Ii Structured Li B H4 Sum H4 B1 Li1 ANX ABX4 D(calc) .8 Title High-pressure polymorphism as a step towards destabilization of Li B H4 Author(s) Filinchuk, Ya.;Chernyshov, D.;Nevidomskyy, A.;Dmitriev, V. Reference Angew. Chem. Int. ed. (2008), 47(3), 529-532 Unit Cell 6.4494 5.3070 5.2919 90.0000 90.0000 90.0000 Vol 181.12 Z 4 Space Group A m a 2 SG Number 40 Cryst Sys orthorhombic Pearson oS24 Wyckoff c b3 a Red Cell A 3.747 3.747 6.449 89.999 89.999 90.163 90.563 Trans Red 0.000 -0.500 0.500 / 0.000 0.500 0.500 / -1.000 0.000 0.000 Comments DFT-optimized structure Pressure in MPa: 2400 Rietveld profile refinement applied X-ray diffraction (powder) Atom # OX SITE x y z SOF H H 1 -1 8 c 0.09624 0.32481 0.14744 1.00 0 Li 1 +1 4 a 0.00000 0.00000 -0.00000 1.00 0 B 1 +3 4 b 0.25000 0.23448 0.25048 1.00 0 H 2 -1 4 b 0.25000 0.00548 0.24538 1.00 0 H 3 -1 4 b 0.25000 0.27944 0.47546 1.00 0 *end for ICSD #173101 |
4楼2009-03-18 09:45:34
xi2004
至尊木虫 (职业作家)
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*data for ICSD #173103 Coll Code 173103 Rec Date 2008/08/01 Chem Name Lithium Tetrahydridoborate - Phase Iii Structured Li B H4 Sum H4 B1 Li1 ANX ABX4 D(calc) 1.08 Title High-pressure polymorphism as a step towards destabilization of Li B H4 Author(s) Filinchuk, Ya.;Chernyshov, D.;Nevidomskyy, A.;Dmitriev, V. Reference Angew. Chem. Int. ed. (2008), 47(3), 529-532 Unit Cell 5.109(2) 5.109(2) 5.109(2) 90.00000 90.00000 90.00000 Vol 133.35 Z 4 Space Group F m -3 m SG Number 225 Cryst Sys cubic Pearson cF24 Wyckoff f b a R Value .0121 Red Cell F 3.612 3.612 3.612 60 60 60 33.339 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments R-Wert = wR(expected) Pressure in MPa: 18100 Structure type : CsClO4 X-ray diffraction from single crystal Atom # OX SITE x y z SOF H Li 1 +1 4 a 0.00000 0.00000 0.00000 1.00000 0 B 1 +3 4 b 0.50000 0.50000 0.50000 1.00000 0 H 1 -1 32 f 0.3779(19) 0.3779(19) 0.3779(19) 0.50000 0 *end for ICSD #173103 |
5楼2009-03-18 09:45:50
yaowenzhi
铜虫 (小有名气)
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6楼2009-03-18 15:18:28
