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皓月当空8838银虫 (正式写手)
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[交流]
【求助】急求硫酸锂晶胞参数
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各位虫友： 请问硫酸锂的晶胞参数是多少呀，急求谢谢！ |
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zhlhuang
金虫 (小有名气)
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皓月当空8838(金币+10): 2010-11-05 10:28:09
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*data for ICSD #153806 Coll Code 153806 Rec Date 2007/04/01 Chem Name Dilithium Sulfate(VI) - Epsilon (hp) Structured Li2 (S O4) Sum Li2 O4 S1 ANX AB2X4 D(calc) 2.86 Title High-pressure forms of lithium sulphate: structural determination and computer simulation Author(s) Parfitt, D.C.;Keen, D.A.;Hull, S.;Crichton, W.A.;Mezouar, M.;Wilson, M.;Madden, P.A. Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-) (2005), 72, 054121-1-054121-7 Unit Cell 5.3452(2) 7.9323(3) 6.0292(3) 90. 90. 90. Vol 255.64 Z 4 Space Group C m c m SG Number 63 Cryst Sys orthorhombic Pearson oS28 Wyckoff g f c2 b R Value .04 Red Cell C 4.782 4.782 6.029 90 89.999 112.051 127.818 Trans Red 0.500 -0.500 0.000 / 0.500 0.500 0.000 / 0.000 0.000 1.000 Comments Pressure in MPa: 7200 Rietveld profile refinement applied Temperature in Kelvin: 723 Structure type : Na2CrO4 X-ray diffraction (powder) 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 Li 1 +1 4 b 0. 0.5 0. 1. 0 Li 2 +1 4 c 0. 0.195(2) 0.250 1. 0 S 1 +6 4 c 0. 0.8570(2) 0.250 1. 0 O 1 -2 8 f 0. 0.2460(3) 0.5575(4) 1. 0 O 2 -2 8 g 0.2744(4) 0.4610(3) 0.250 1. 0 *end for ICSD #153806 |
5楼2010-11-05 10:06:16
zhlhuang
金虫 (小有名气)
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★
皓月当空8838(金币+5):谢谢参与
皓月当空8838(金币+10): 2010-11-05 10:27:46
皓月当空8838(金币+5):谢谢参与
皓月当空8838(金币+10): 2010-11-05 10:27:46
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*data for ICSD #58 Coll Code 58 Rec Date 1980/01/01 Mod Date 2006/04/01 Chem Name Dilithium Sulfate(VI) - Beta Structured Li2 (S O4) Sum Li2 O4 S1 ANX AB2X4 D(calc) 2.22 Title Crystal structure of beta-Li2 S O4 Author(s) Nord, A.G. Reference Acta Crystallographica B (24,1968-38,1982) (1976), 32, 982-983 Golden Book of Phase Transitions, Wroclaw (2002), 1, 1-123 Unit Cell 8.239(1) 4.954(1) 8.474(1) 90. 107.98(3) 90. Vol 328.98 Z 4 Space Group P 1 21/a 1 SG Number 14 Cryst Sys monoclinic Pearson mP28 Wyckoff e7 R Value .039 Red Cell P 4.954 8.239 8.474 107.98 90 90 328.984 Trans Red 0.000 -1.000 0.000 / -1.000 0.000 0.000 / 0.000 0.000 -1.000 Comments Stable up to 848 K (2nd ref., Tomaszewski), above Fm3-m, m.p. 1133 K The structure has been assigned a PDF number (calculated powder diffraction data): 01-070-0040 The structure has been assigned a PDF number (experimental powder diffraction data): 20-640 X-ray diffraction from single crystal 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 Li 1 +1 4 e 0.1986(3) 0.5693(4) 0.3806(3) 1. 0 Li 2 +1 4 e 0.4356(3) 0.5755(4) 0.1287(3) 1. 0 S 1 +6 4 e 0.3110(1) 0.0640(1) 0.2516(1) 1. 0 O 1 -2 4 e 0.4636(1) -.0644(2) 0.2299(1) 1. 0 O 2 -2 4 e 0.1636(1) 0.0058(2) 0.1053(1) 1. 0 O 3 -2 4 e 0.2747(1) -.0507(2) 0.3981(1) 1. 0 O 4 -2 4 e 0.3389(1) 0.3572(2) 0.2739(1) 1. 0 Lbl Type B11 B22 B33 B12 B13 B23 Li1 Li1+ 0.0058 0.0117 0.0047 -.0007 0.0036 0.0003 Li2 Li1+ 0.0058 0.0151 0.0049 -.0004 0.0045 -.0032 S1 S6+ 0.0031 0.0071 0.0028 -.0005 0.0019 -.0005 O1 O2- 0.0037 0.0121 0.006 0.0019 0.0034 -.0036 O2 O2- 0.0037 0.0201 0.0034 -.0034 0.0002 -.0003 O3 O2- 0.0078 0.0117 0.0033 -.0045 0.0051 -.0002 O4 O2- 0.0064 0.0069 0.0063 -.0011 0.0066 -.0011 *end for ICSD #58 |
3楼2010-11-05 10:04:19
zhlhuang
金虫 (小有名气)
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皓月当空8838(金币+10): 2010-11-05 10:27:52
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*data for ICSD #37435 Coll Code 37435 Rec Date 1985/06/26 Mod Date 2006/04/01 Chem Name Dilithium Sulfate(VI) - Ht Structured Li2 (S O4) Sum Li2 O4 S1 D(calc) 2.07 Title The structure of the high temperature modification of lithium sulfate Author(s) Forland, T.;Krogh-Moe, J. Reference Acta Chemica Scandinavica (1-27,1973-42,1988) (1957), 11, 565-567 Unit Cell 7.07 7.07 7.07 90. 90. 90. Vol 353.39 Z 4 Space Group F -4 3 m SG Number 216 Cryst Sys cubic Pearson cF28 Wyckoff e a Red Cell F 4.999 4.999 4.999 60 60 60 88.348 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments Cf. 201117 in Fm3-m The structure has been assigned a PDF number (calculated powder diffraction data): 01-073-6539 X-ray diffraction (powder) No R value given in the paper. At least one temperature factor missing in the paper. Position of 8 Elements of Li Are Undetermined. Atom # OX SITE x y z SOF H S 1 +6 4 a 0 0 0 1. 0 O 1 -2 16 e 0.12 0.12 0.12 1. 0 *end for ICSD #37435 |
4楼2010-11-05 10:05:45
zhlhuang
金虫 (小有名气)
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皓月当空8838(金币+10): 2010-11-05 10:28:22
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*data for ICSD #201117 Coll Code 201117 Rec Date 1980/12/31 Mod Date 2006/04/01 Chem Name Dilithium Sulfate(V) - Ht Structured Li2 (S O4) Sum Li2 O4 S1 ANX AB2X4 D(calc) 2.07 Title The structure of the high temperature solid electrolyte lithium sulphate at 908 K Author(s) Nilsson, L.;Thomas, J.O.;Tofield, B.C. Reference Journal of Physics C (1980), 13, 6441-6451 Golden Book of Phase Transitions, Wroclaw (2002), 1, 1-123 Unit Cell 7.07 7.07 7.07 90. 90. 90. Vol 353.39 Z 4 Space Group F m -3 m SG Number 225 Cryst Sys cubic Pearson cF28 Wyckoff f c a R Value .052 Red Cell F 4.999 4.999 4.999 60 60 60 88.348 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments Stable above 848 K (2nd ref., Tomaszewski), below P21/c, m.p. 1133 K Disordered structure that cannot adequately be described by numerical parameters Neutron diffraction (powder) The structure has been assigned a PDF number (calculated powder diffraction data): 01-073-4030 The structure has been assigned a PDF number (experimental powder diffraction data): 36-787 Temperature in Kelvin: 908 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 ITF(B) Li 1 +1 8 c 0.25 0.25 0.25 1. 0 33.(6) S 1 +6 4 a 0 0 0 1. 0 17.5(6) O 1 -2 32 f .12 .12 .12 0.5 0 17.5(6) *end for ICSD #201117 |
6楼2010-11-05 10:07:04
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