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AlPO4晶体结构？
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gyliu
铁杆木虫 (职业作家)
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*data for ICSD #16542 Coll Code 16542 Rec Date 1980/01/01 Chem Name Aluminium Phosphate Structured Al P O4 Sum Al1 O4 P1 ANX ABX4 D(calc) 2.62 Title Atomic Coordinates of Al P O4 Author(s) Sharan, B.;Dutta, B.N. Reference Acta Crystallographica (1,1948-23,1967) (1964), 17, 82-85 Unit Cell 4.941 4.941 10.95 90. 90. 120. Vol 231.51 Z 3 Space Group P 31 2 1 SG Number 152 Cryst Sys trigonal/rhombohedral Pearson hP18 Wyckoff c2 b a R Value .16 Red Cell P 4.941 4.941 10.95 90 90 120 231.512 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): 01-072-1064 Structure type : AlPO4 X-ray diffraction (powder) At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H O 1 -2 6 c 0.275 0.406 0.118 1. 0 O 2 -2 6 c 0.275 0.406 0.6 1. 0 Al 1 +3 3 a 0.5 0 0.3333 1. 0 P 1 +5 3 b 0.5 0 0.8333 1. 0 *end for ICSD #16542 [ Last edited by gyliu on 2009-4-16 at 21:53 ] |
2楼2009-04-16 21:38:30
gyliu
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*data for ICSD #16651 Coll Code 16651 Rec Date 1980/01/01 Mod Date 2007/08/01 Chem Name Aluminium Phosphate(V) Structured Al (P O4) Sum Al1 O4 P1 ANX ABX4 D(calc) 2.29 Title The crystal structure of aluminum phosphate and gallium phosphate, low-cristobalite type Author(s) Mooney, R.C.L. Reference Acta Crystallographica (1,1948-23,1967) (1956), 9, 728-734 Phase Transition (1992), 38, 127-220 Unit Cell 7.099(3) 7.099(3) 7.006(3) 90. 90. 90. Vol 353.07 Z 4 Space Group C 2 2 21 SG Number 20 Cryst Sys orthorhombic Pearson oS24 Wyckoff c2 b a R Value .11 Red Cell C 5.019 5.019 7.006 90 89.999 89.999 176.536 Trans Red 0.500 -0.500 0.000 / 0.500 0.500 0.000 / 0.000 0.000 1.000 Comments Stable up to 470 K (2nd ref., Tomaszewski) AE: Al: O4; P: O4; O1,2: Al P The structure has been assigned a PDF number (calculated powder diffraction data): 01-072-1161 Structure type prototype : AlPO4(C2221) Structure type : AlPO4(C2221) X-ray diffraction (powder) At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H P 1 +5 4 a 0.306 0 0 1. 0 Al 1 +3 4 b 0 0.198 0.25 1. 0 O 1 -2 8 c 0.179 0.058 0.172 1. 0 O 2 -2 8 c 0.433 0.17 0.941 1. 0 *end for ICSD #16651 |
3楼2009-04-16 21:53:35
gyliu
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*data for ICSD #62772 Coll Code 62772 Rec Date 1988/07/15 Mod Date 1992/08/19 Chem Name Aluminium Phosphate - Calcined Structured Al P O4 Sum Al1 O4 P1 ANX AX2 D(calc) 1.77 Title Aluminophosphate number 5: Time-of-flight neutron powder diffraction study of calcined powder at 295 K. Author(s) Richardson, J.W.Jr.;Pluth, J.J.;Smith, J.V. Reference Acta Crystallographica C (39,1983-) (1987), 43, 1469-1472 Unit Cell 13.7707(3) 13.7707(3) 8.3789(6) 90. 90. 120. Vol 1376.04 Z 12 Space Group P 6/m c c SG Number 192 Cryst Sys hexagonal Pearson hP72 Wyckoff m l k2 j R Value .019 Red Cell P 8.378 13.770 13.770 119.999 90 90 1376.036 Trans Red 0.000 0.000 1.000 / 1.000 0.000 0.000 / 0.000 1.000 0.000 Comments Time-of-flight powder spectrum of pulsed neutrons Neutron diffraction (powder) The structure has been assigned a PDF number (calculated powder diffraction data): 01-078-1596 Atom # OX SITE x y z SOF H Al 1 +3 24 m 0.4574(4) 0.3367(7) 0.8095(6) 0.5 0 P 1 +5 24 m 0.4574(4) 0.3367(7) 0.8095(6) 0.5 0 O 1 -2 12 k 0.2098(3) 0.4196(5) 0.25 1. 0 O 2 -2 12 l 0.4530(13) 0.3336(11) 0 1. 0 O 3 -2 12 j 0.3639(6) 0 0.25 1. 0 O 4 -2 12 k 0.5778(3) 0.1556(6) 0.25 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 Al1 Al3+ 0.024(4) 0.055(5) 0.060(3) 0.014(4) -.021(3) 0.008(4) P1 P5+ 0.024(4) 0.055(5) 0.060(3) 0.014(4) -.021(3) 0.008(4) O1 O2- 0.042(4) 0.050(5) 0.097(5) 0.025(3) 0 0.039(6) O2 O2- 0.235(12) 0.141(12) 0.101(9) 0.093(15) 0 0 O3 O2- 0.067(5) 0.034(5) 0.200(11) 0.017(2) -.012(3) -.024(7) O4 O2- 0.055(4) 0.050(4) 0.164(11) 0.025(2) 0 0.007(10) *end for ICSD #62772 |
4楼2009-04-16 21:54:29
gyliu
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★ ★
warlen(金币+2,VIP+0):太热心了，谢谢了 4-17 11:28
warlen(金币+2,VIP+0):太热心了，谢谢了 4-17 11:28
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*data for ICSD #63665 Coll Code 63665 Rec Date 1988/12/19 Mod Date 2007/04/01 Chem Name Aluminium Phosphate(V) - Calcined At 873k Structured Al P O4 Sum Al1 O4 P1 ANX AX2 D(calc) 1.93 Title Rietveld profile analysis of calcined Al P O4-11 using pulsed neutron powder diffraction Author(s) Richardson, J.W.Jr.;Pluth, J.J.;Smith, J.V. Reference Acta Crystallographica B (39,1983-) (1988), 44, 367-373 Unit Cell 13.5333(8) 18.4845(10) 8.3703(4) 90. 90. 90. Vol 2093.88 Z 20 Space Group I c m m SG Number 74 Cryst Sys orthorhombic Pearson oI120 Wyckoff j5 i h2 g e c R Value .1085 Red Cell I 8.370 12.195 12.195 67.402 69.929 69.929 1046.942 Trans Red 0.000 0.000 1.000 / -0.500 -0.500 0.500 / 0.500 -0.500 0.500 Comments Zeolite-AEL (AlPO-11) The structure has been assigned a PDF number (calculated powder diffraction data): 01-078-2444 X-ray diffraction from single crystal Atom # OX SITE x y z SOF H ITF(U) P 1 +5 16 j 0.1364(7) 0.0270(5) 0.1929(11) 0.5 0 0.037(3) Al 1 +3 16 j 0.1364(7) 0.0270(5) 0.1929(11) 0.5 0 0.037(3) P 2 +5 16 j 0.9535(6) 0.1052(6) 0.3135(11) 0.5 0 0.050(3) Al 2 +3 16 j 0.9535(6) 0.1052(6) 0.3135(11) 0.5 0 0.050(3) P 3 +5 8 i 0.8543(9) 0.25 0.1948(13) 0.5 0 0.023(3) Al 3 +3 8 i 0.8543(9) 0.25 0.1948(13) 0.5 0 0.023(3) O 1 -2 8 h 0.1431(14) 0.0489(10) 0 1. 0 0.139(6) O 2 -2 8 h 0.9421(10) 0.1125(8) 0.5 1. 0 0.102(4) O 3 -2 4 e 0.8510(14) 0.25 0 1. 0 0.085(5) O 4 -2 8 g 0.25 0.0700(5) 0.25 1. 0 0.078(4) O 5 -2 16 j 0.0610(6) 0.0906(4) 0.2478(10) 1. 0 0.068(3) O 6 -2 16 j 0.1176(6) 0.9526(5) 0.2381(16) 1. 0 0.091(4) O 7 -2 16 j 0.9134(8) 0.1768(5) 0.2514(18) 1. 0 0.107(4) O 8 -2 4 c 0.75 0.25 0.25 1. 0 0.069(4) *end for ICSD #63665 |
5楼2009-04-16 21:54:57
