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liuqp金蟲 (正式寫手)
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[求助]
急求PrNiO3和NdNiO3的晶格常數(shù)、對(duì)稱性和磁結(jié)構(gòu)
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| 新手第一次用此求助，希望大牛們給點(diǎn)面子，謝謝！老師讓我查文獻(xiàn)，可是找不到啊！ |
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專家經(jīng)驗(yàn): +1059 - 計(jì)算強(qiáng)帖: 8
- 應(yīng)助: 1712 (講師)
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liuqp
2樓2013-11-21 15:03:47
liuqp
金蟲 (正式寫手)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 6440.4
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- 專業(yè): 集成電路制造與封裝
3樓2013-11-21 17:14:08
月只藍(lán)
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專家經(jīng)驗(yàn): +1059 - 計(jì)算強(qiáng)帖: 8
- 應(yīng)助: 1712 (講師)
- 貴賓: 8.888
- 金幣: 68127.7
- 散金: 1938
- 紅花: 443
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- 帖子: 4373
- 在線: 3291.4小時(shí)
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【答案】應(yīng)助回帖
★ ★ ★ ★
liuqp: 金幣+2, ★★★很有幫助, 3Q 2013-11-21 19:04:52
dbb627: 金幣+2, 應(yīng)助指數(shù)+1, 謝謝指導(dǎo) 2013-11-23 13:42:34
liuqp: 金幣+2, ★★★很有幫助, 3Q 2013-11-21 19:04:52
dbb627: 金幣+2, 應(yīng)助指數(shù)+1, 謝謝指導(dǎo) 2013-11-23 13:42:34
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一：SmNiO3 1. Structured Sm Ni O3 Sum Ni1 O3 Sm1 ANX ABX3 D(calc) 7.79 Title Neutron diffraction study of the magnetic and orbital ordering in 154Sm Ni O3 and 153Eu Ni O3 Author(s) Rodriguez-Carvajal, J.;Rosenkranz, S.;Medarde, M.;Lacorre, P.;Fernandez-Diaz, M.T.;Fouth, F.;Trounov, V. Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-) (1998), 57, 456-464 Unit Cell 5.3301(1) 5.4296(1) 7.5680(2) 90. 90. 90. Vol 219.02 Z 4 Space Group P b n m SG Number 62 Cryst Sys orthorhombic Pearson oP20 Wyckoff d c2 b R Value .065 Red Cell P 5.330 5.429 7.568 90 90 90 219.02 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Tc= 400 K Neutron diffraction (powder) The structure has been assigned a PDF number (calculated powder diffraction data): 01-071-5269 The structure has been assigned a PDF number (experimental powder diffraction data): 51-391 Temperature in Kelvin: 375 Structure type : GdFeO3 Atom # OX SITE x y z SOF H ITF(B) Sm 1 +3 4 c -.0092(5) 0.0504(2) 0.25 1. 0 0.70(3) Ni 1 +3 4 b 0.5 0 0 1. 0 0.36(2) O 1 -2 4 c 0.0808(6) 0.4855(5) 0.25 1. 0 0.70(5) O 2 -2 8 d 0.7076(4) 0.2929(3) 0.0426(3) 1. 0 0.75(3) *end for ICSD #56609 2. tructured Sm (Ni O3) Sum Ni1 O3 Sm1 ANX ABX3 D(calc) 7.78 Title Isotopes in neutron diffraction - detailed structural analysis at the metal - insulator transition in Sm Ni O3 Author(s) Weller, M.T.;Henry, P.F.;Wilson, C.C. Reference Materials Research Society Symposia Proceedings (2001), 658, GG3.31.1-GG3.31.7 Unit Cell 5.33613(9) 5.42753(10) 7.57381(12) 90 90 90 Vol 219.35 Z 4 Space Group P b n m SG Number 62 Cryst Sys orthorhombic Pearson oP20 Wyckoff d c2 b Red Cell P 5.336 5.427 7.573 90 90 90 219.35 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Neutron diffraction (powder) The structure has been assigned a PDF number (calculated powder diffraction data): 01-072-6190 Rietveld profile refinement applied Temperature in Kelvin: 398 Structure type : GdFeO3 No R value given in the paper. Atom # OX SITE x y z SOF H ITF(U) Sm 1 +3 4 c 0.99099(33) 0.05006(15) 0.250 1. 0 0.0089(4) Ni 1 +3 4 b 0.5 0. 0. 1. 0 0.0063(4) O 1 -2 4 c 0.07928(37) 0.48475(36) 0.250 1. 0 0.0102(5) O 2 -2 8 d 0.70812(27) 0.29367(24) 0.04100(17) 1. 0 0.0091(5) *end for ICSD #96034 Structured Sm Ni O3 Sum Ni1 O3 Sm1 ANX ABX3 D(calc) 7.77 Title Variable temperature powder neutron diffraction study of Sm Ni O3 through its M-I transition using a combination of samarium and nickel isotopic substitution Author(s) Henry, P.F.;Weller, M.T.;Wilson, C.C. Reference Chemistry of Materials (1,1989- (2002), 14(10), 4104-4110 Unit Cell 5.344 5.420 7.583 90 90 90 Vol 219.64 Z 4 Space Group P b n m SG Number 62 Cryst Sys orthorhombic Pearson oP20 Wyckoff d c2 b Red Cell P 5.344 5.42 7.583 90 90 90 219.638 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments "TF12->TF13->TF23": ATFs given by the authors were permuted twice on row no: 3 Neutron diffraction (powder) Rietveld profile refinement applied Temperature in Kelvin: 623 Structure type : GdFeO3 No R value given in the paper. Atom # OX SITE x y z SOF H Sm 1 +3 4 c 0.992 0.039 0.250 1. 0 Ni 1 +3 4 b 0.5 0. 0. 1. 0 O 1 -2 4 c 0.064 0.480 0.250 1. 0 O 2 -2 8 d 0.709(5) 0.296 0.046 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 Sm1 Sm3+ 0.0022(6) 0.0052(6) 0.0051(7) 0. 0.0030(9) 0. Ni1 Ni3+ 0.0146(8) 0.0201(6) 0.0106(8) 0.0043(10) 0.0071(10) 0.0015(7) O1 O2- 0.0320(22) 0.0306(20) 0.0076(14) 0.0156(17) 0. 0. O2 O2- 0.0388(17) 0.0229(13) 0.0214(12) 0.0162(11) 0.0237(11) 0.0147(10) *end for ICSD #97655 二：GdNiO3 Chem Name Gadolinium Niccolate(III) Structured Gd (Ni O3) Sum Gd1 Ni1 O3 ANX ABX3 D(calc) 8.09 Title Metal-insulator transitions, structural and microstructural evolution of R Ni O3 (R = Sm, Eu, Gd, Dy, Ho, Y) perovskites: evidence for room- temperature charge disproportionation in monoclinic Ho No O3 and Y Ni O3 Author(s) Alonso, J.A.;Martinez-Lopez, M.J.;Casais, M.T.;Aranda, M.A.G.;Fernandez-Diaz, M.T. Reference Journal of the American Chemical Society (1999), 121, 4754-4762 Unit Cell 5.26063(5) 5.48544(5) 7.51116(7) 90. 90. 90. Vol 216.75 Z 4 Space Group P b n m SG Number 62 Cryst Sys orthorhombic Pearson oP20 Wyckoff d c2 b R Value .039 Red Cell P 5.260 5.485 7.511 90 90 90 216.747 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments The structure has been assigned a PDF number (calculated powder diffraction data): 01-089-7728 Rietveld profile refinement applied Synchrotron radiation (powder) Temperature in Kelvin: 289 Structure type : GdFeO3 Atom # OX SITE x y z SOF H ITF(U) Gd 1 +3 4 c 0.9850(1) 0.06307(9) 0.25 1. 0 0.0044(1) Ni 1 +3 4 b 0.5 0 0 1. 0 0.0033(5) O 1 -2 4 c 0.0885(12) 0.4765(12) 0.25 1. 0 0.0025(18) O 2 -2 8 d 0.7038(9) 0.2974(9) 0.0471(7) 1. 0 0.0044(13) *end for ICSD #88040 |
4樓2013-11-21 18:10:07
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