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求GdPO4的CIF文件！！！
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gyliu
铁杆木虫 (职业作家)
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waiy2001(金币+1,VIP+0): 3-25 19:19
waiy2001(金币+1,VIP+0): 3-25 19:19
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*data for ICSD #97550 Coll Code 97550 Rec Date 2004/10/01 Chem Name Gallium Phosphate(V) Structured Ga (P O4) Sum Ga1 O4 P1 ANX ABX4 D(calc) 3.27 Title Preparation, phase transition and thermal expansion studies on low- cristobalite type Al1-x Gax P O4 (x = 0.0, 0.20, 0.50, 0.80 and1.00) Author(s) Achary, S.N.; Jayakumar, O.D.; Tyagi, A.K.; Kulshreshtha, S.K. Reference Journal of Solid State Chemistry (2003), 176, 37-46 Unit Cell 6.9876(5) 6.9624(5) 6.8774(4) 90 90 90 Vol 334.59 Z 4 Space Group C 2 2 21 SG Number 20 Cryst Sys orthorhombic Pearson oS24 Wyckoff c2 b a R Value .074 Red Cell C 4.932 4.932 6.877 89.999 89.999 90.207 167.294 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): 01-072-7637 Rietveld profile refinement applied Temperature in Kelvin: 298 Structure type : AlPO4(C2221) X-ray diffraction (powder) Atom # OX SITE x y z SOF H ITF(B) Ga 1 +3 4 b 0. 0.186(1) 0.250 1. 0 1.7(1) P 1 +5 4 a 0.316(2) 0. 0. 1. 0 1.1(4) O 1 -2 8 c 0.202(2) 0.026(2) 0.187(2) 1. 0 1.61 O 2 -2 8 c 0.441(2) 0.171(2) 0.969(2) 1. 0 1.61 *end for ICSD #97550 |
2楼2009-03-25 13:37:30
gyliu
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waiy2001(金币+2,VIP+0): 3-25 19:19
waiy2001(金币+2,VIP+0): 3-25 19:19
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*data for ICSD #155443 Coll Code 155443 Rec Date 2007/08/01 Chem Name Gallium Phosphate(V) Structured Ga (P O4) Sum Ga1 O4 P1 ANX ABX4 D(calc) 3 Title High-temperature, structural disorder, phase transitions and piezoelectric properties of Ga P O4 Author(s) Haines, J.;Cambon, O.;Prudhomme, N.;Fraysse, G.;Keen, D.A.;Chapon, L.C.;Tucker, M.G. Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-) (2006), 73, 014103-1-014103-10 Unit Cell 7.14520(6) 7.14520(6) 7.14520(6) 90. 90. 90. Vol 364.79 Z 4 Space Group F -4 3 m SG Number 216 Cryst Sys cubic Pearson cF24 Wyckoff h c a Red Cell F 5.052 5.052 5.052 60 60 60 91.198 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments The authors offer another equally good refinement with another type of O disorder in coll.no.155444 Neutron diffraction (powder) Rietveld profile refinement applied Temperature in Kelvin: 1303 Structure type : AlPO4(cF24) No R value given in the paper. Atom # OX SITE x y z SOF H Ga 1 +3 4 a 0. 0. 0. 1. 0 P 1 +5 4 c 0.250 0.250 0.250 1. 0 O 1 -2 48 h 0.0962(3) 0.0962(3) 0.1983(4) 0.333 0 Lbl Type U11 U22 U33 U12 U13 U23 O1 O2- 0.1058(18) 0.1058(18) 0.0958(15) -0.0070(20) -0.0091(8) -0.0091(8) *end for ICSD #155443 |
3楼2009-03-25 13:38:19
gyliu
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waiy2001(金币+1,VIP+0): 3-25 19:19
waiy2001(金币+1,VIP+0): 3-25 19:19
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*data for ICSD #154392 Coll Code 154392 Rec Date 2007/04/01 Chem Name Gallium Phosphate(V) - Alpha Structured Ga (P O4) Sum Ga1 O4 P1 ANX ABX4 D(calc) 3.57 Title X-ray diffraction by a crystal in a permanent external electric field: electric-field-induced structural response in alpha-(Ga P O4) Author(s) Gorfman, S.;Tsirelson, V.;Pucher, A.;Morgenroth, W.;Pietsch, U. Reference Acta Crystallographica A (39,1983-) (2006), 62, 1-10 Unit Cell 4.9025(1) 4.9025(1) 11.0526(2) 90. 90. 120. Vol 230.05 Z 3 Space Group P 31 2 1 SG Number 152 Cryst Sys trigonal/rhombohedral Pearson hP18 Wyckoff c2 b a Red Cell P 4.902 4.902 11.052 90 90 120 230.054 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Structure type : AlPO4 X-ray diffraction from single crystal No R value given in the paper. Atom # OX SITE x y z SOF H Ga 1 +3 3 a 0.45633(2) 0. 0.3333 1. 0 O 1 -2 6 c 0.40865(18) 0.31827(17) 0.39221(5) 1. 0 P 1 +5 3 b 0.45655(5) 0. 0.8333 1. 0 O 2 -2 6 c 0.40934(16) 0.27328(17) 0.87188(4) 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 Ga1 Ga3+ 0.00856(4) 0.00706(3) 0.00688(2) 0.00353(2) -0.00027(1) -0.00055(1) O1 O2- 0.01835(17) 0.01347(11) 0.01162(10) 0.01084(11) -0.00395(10)-0.00443(8) P1 P5+ 0.00834(5) 0.00615(5) 0.00656(5) 0.00308(3) -0.00020(2) -0.00041(3) O2 O2- 0.01935(18) 0.01237(11) 0.01248(12) 0.01089(13) -0.00483(11)-0.00445(8) *end for ICSD #154392 |
4楼2009-03-25 13:38:51
gyliu
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5楼2009-03-25 13:41:01