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塵揚時代金蟲 (初入文壇)
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[求助]
LiFePO4磷酸鐵鋰的分子動力學MS建模 已有1人參與
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| 磷酸鐵鋰是橄欖石結(jié)構(gòu)，空間群是Pnm，科研遇到瓶頸，很著急，真心求教，如何建模？@月只藍 |
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【答案】應(yīng)助回帖
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該晶體3空間群的結(jié)構(gòu)信息如下： *data for ICSD #161479 Coll Code 161479 Rec Date 2009/02/01 Chem Name Lithium Iron Phosphate(V) - C-coated Structured Li Fe (P O4) Sum Fe1 Li1 O4 P1 ANX ABCX4 D(calc) 3.6 Title Electrochemical properties of carbon-coated Li Fe P O4 synthesized by a modified mechanical activation process Author(s) Kim Jae-Kwang;Cheruvally, G.;Ahn Jou-Hyeon;Hwang Gil-Chan;Choi Jin- Beom Reference Journal of Physics and Chemistry of Solids (2008), 69, 2371-2377 Unit Cell 10.3229(3) 6.0052(2) 4.6939(1) 90. 90. 90. Vol 290.98 Z 4 Space Group P n m a SG Number 62 Cryst Sys orthorhombic Pearson oP28 Wyckoff d c4 a R Value .0388 Red Cell P 4.693 6.005 10.322 90 89.999 89.999 290.98 Trans Red 0.000 0.000 -1.000 / 0.000 1.000 0.000 / 1.000 0.000 0.000 Comments Rietveld profile refinement applied Structure type : Mg2SiO4 X-ray diffraction (powder) Atom # OX SITE x y z SOF H Li 1 +1 4 a 0. 0. 0. 1. 0 Fe 1 +2 4 c 0.2820(1) 0.250 0.9734(4) 1. 0 P 1 +5 4 c 0.0951(2) 0.250 0.4187(4) 1. 0 O 1 -2 4 c 0.0922(6) 0.250 0.744(1) 1. 0 O 2 -2 4 c 0.4547(6) 0.250 0.211(1) 1. 0 O 3 -2 8 d 0.1626(5) 0.0477(7) 0.2844(7) 1. 0 *end for ICSD #161479 *data for ICSD #154117 Coll Code 154117 Rec Date 2007/04/01 Chem Name Lithium Iron Phosphate(V) Structured Li Fe (P O4) Sum Fe1 Li1 O4 P1 ANX ABCX4 D(calc) 3.6 Title Crystal chemistry of the olivine-type Lix Fe P O4 system (0 <= x <= 1) between 5 and 370 C Author(s) Delacourt, C.;Rodriguez-Carvajal, J.;Schmitt, B.;Tarascon, J.- M.;Masquelier, C. Reference Solid State Sciences (2005), 7, 1506-1516 Unit Cell 6.004(5) 10.324(1) 4.6953(4) 90. 90. 90. Vol 291.04 Z 4 Space Group P m n b SG Number 62 Cryst Sys orthorhombic Pearson oP28 Wyckoff d c4 a R Value .0199 Red Cell P 4.695 6.004 10.324 90 90 90 291.04 Trans Red 0.000 0.000 1.000 / 1.000 0.000 0.000 / 0.000 1.000 0.000 Comments The sample with composition Li0.75FePO4 splits at low T into two phases: LiFePO4 and Li0.63FePO4 (coll.no.154118) Neutron diffraction (powder) Rietveld profile refinement applied Temperature in Kelvin: 298 Structure type : Mg2SiO4 Atom # OX SITE x y z SOF H Li 1 +1 4 a 0. 0. 0. 1. 0 Fe 1 +2 4 c 0.250 0.2817(3) 0.9734(7) 1. 0 P 1 +5 4 c 0.250 0.0946(5) 0.416(1) 1. 0 O 1 -2 4 c 0.250 0.0962(6) 0.742(1) 1. 0 O 2 -2 4 c 0.250 0.4584(5) 0.202(1) 1. 0 O 3 -2 8 d 0.0492(6) 0.1666(4) 0.2833(7) 1. 0 *end for ICSD #154117 *data for ICSD #97766 Coll Code 97766 Rec Date 2004/10/01 Chem Name Lithium Iron Phosphate(V) - Beta' Structured Li Fe (P O4) Sum Fe1 Li1 O4 P1 ANX ABCX4 D(calc) 3.73 Title Influence of the structure on the electrochemical performance of lithium transition metal phosphates as cathodic materials in rechargeable lithium batteries: a new high-pressure form of Li M P O4 (M = Fe and Ni) Author(s) Garcia-Moreno, O.;Alvarez-Vega, M.;Garcia-Alvarado, F.;Garcia-Jaca, J.;Gallardo Amores, J.M.;Sanjuan, M.L.;Amador, U. Reference Journal of Materials Chemistry (2001), 13, 1570-1576 Unit Cell 5.5230(3) 8.2565(5) 6.1583(3) 90 90 90 Vol 280.82 Z 4 Space Group C m c m SG Number 63 Cryst Sys orthorhombic Pearson oS28 Wyckoff g f c2 a R Value .055 Red Cell C 4.966 4.966 6.158 90 89.999 112.440 140.411 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): 01-072-7847 Rietveld profile refinement applied Structure type : Na2CrO4 X-ray diffraction (powder) Atom # OX SITE x y z SOF H ITF(B) Li 1 +1 4 c 0. 0.676(2) 0.250 1. 0 1.8(6) Fe 1 +2 4 a 0. 0. 0. 1. 0 1.0(3) P 1 +5 4 c 0. 0.3504(6) 0.250 1. 0 1.2(4) O 1 -2 8 f 0. 0.247(1) 0.043(1) 1. 0 1.5(5) O 2 -2 8 g 0.228(1) 0.467(1) 0.250 1. 0 1.5(5) *end for ICSD #97766 |
6樓2016-06-24 15:14:37
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塵揚時代2樓2016-06-23 15:41:29
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3樓2016-06-24 08:24:54
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專家經(jīng)驗: +1059 - 計算強帖: 8
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- 沙發(fā): 4
- 帖子: 4373
- 在線: 3291.4小時
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4樓2016-06-24 09:07:04
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