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xiao2dao新蟲 (初入文壇)
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[求助]
求教KNbO3各種相的ISCD卡片信息
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| 求KNbO3各種相的ISCD卡片信息，主要是cubic，tetragonal，orthorhombic，pdf卡片號分別是：08-0212，71-0948，32-0822. 謝謝啦��！ |
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【答案】應(yīng)助回帖
★ ★ ★ ★ ★
xiao2dao: 金幣+5, ★★★★★最佳答案 2013-03-14 09:39:26
xiao2dao: 金幣+5, ★★★★★最佳答案 2013-03-14 09:39:26
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data for ICSD #9533 Coll Code 9533 Rec Date 1980/01/01 Mod Date 2006/04/01 Chem Name Potassium Niobate Structured K (Nb O3) Sum K1 Nb1 O3 ANX ABX3 D(calc) 4.62 Title Cubic-tetragonal-orthorhombic-rhombohedral ferroelectric transitions in perovskite potassium niobate. Neutron powder profile refinement of the structures Author(s) Hewat, A.W. Reference Journal of Physics C (1973), 6, 2559-2572 Phase Transition (1992), 38, 127-220 Unit Cell 3.971 5.692 5.719 90. 90. 90. Vol 129.27 Z 2 Space Group A m m 2 SG Number 38 Cryst Sys orthorhombic Pearson oS10 Wyckoff e b a2 R Value .0211 Red Cell A 3.971 4.034 4.034 90.271 90 89.999 64.633 Trans Red 1.000 0.000 0.000 / 0.000 0.500 -0.500 / 0.000 0.500 0.500 Comments Stable from 263 to 498 K (2nd ref., Tomaszewski), 498-708 K: P4mm Neutron diffraction (powder) The structure has been assigned a PDF number (calculated powder diffraction data): 01-071-0946 The structure has been assigned a PDF number (experimental powder diffraction data): 32-822 Temperature in Kelvin: 295 Structure type : BaTiO3(orh) At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. Atom # OX SITE x y z SOF H K 1 +1 2 a 0 0 0.0138(71) 1. 0 Nb 1 +5 2 b 0.5 0 0.5 1. 0 O 1 -2 2 a 0 0 0.5364(10) 1. 0 O 2 -2 4 e 0.5 0.2476(9) 0.2842(9) 1. 0 Lbl Type B11 B22 B33 B12 B13 B23 K1 K1+ 0.52(11) 0.63(24) 0.71(36) 0 0 0 Nb1 Nb5+ 0.38(5) 0.33(11) 0.15(28) 0 0 0 O1 O2- 0.12(7) 0.63(20) 0.80(35) 0 0 0 O2 O2- 0.69(5) 0.47(12) 0.30(21) 0 0 0.14(12) |
3樓2013-01-16 10:36:05
【答案】應(yīng)助回帖
感謝參與，應(yīng)助指數(shù) +1
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*data for ICSD #9534 Coll Code 9534 Rec Date 1980/01/01 Mod Date 2006/04/01 Chem Name Potassium Niobate - Lt Structured K (Nb O3) Sum K1 Nb1 O3 ANX ABX3 D(calc) 4.61 Title Cubic-tetragonal-orthorhombic-rhombohedral ferroelectric transitions in perovskite potassium niobate. Neutron powder profile refinement of the structures Author(s) Hewat, A.W. Reference Journal of Physics C (1973), 6, 2559-2572 Phase Transition (1992), 38, 127-220 Unit Cell 4.016 4.016 4.016 89.817(9) 89.817(9) 89.817(9) Vol 64.77 Z 1 Space Group R 3 m R SG Number 160 Cryst Sys trigonal/rhombohedral Pearson hR5 Wyckoff b a2 R Value .0258 Red Cell RR 4.016 4.016 4.016 89.817 89.817 89.817 64.77 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Stable below 263 K (2nd ref., Tomaszewski) Neutron diffraction (powder) The structure has been assigned a PDF number (experimental powder diffraction data): 71-947 Temperature in Kelvin: 230 Structure type : FeBiO3 At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. Atom # OX SITE x y z SOF H K 1 +1 1 a 0.0130(81) 0.0130(81) 0.0130(81) 1. 0 Nb 1 +5 1 a 0.5 0.5 0.5 1. 0 O 1 -2 3 b 0.5301(9) 0.5301(9) 0.0333(15) 1. 0 Lbl Type B11 B22 B33 B12 B13 B23 K1 K1+ 0.51(14) 0.51(14) 0.51(14) 0.16(19) 0.16(19) 0.16(19) Nb1 Nb5+ 0.15(15) 0.15(15) 0.15(15) 0.10(15) 0.10(15) 0.10(15) O1 O2- 0.46(16) 0.46(16) 0.16(11) 0.15(19) 0.10(14) 0.10(14) |
2樓2013-01-16 10:35:09
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