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[求助]
求助可用于Gaussian计算的Fe3O4建模数据！ 已有1人参与
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| 哪位大侠有反尖晶石Fe3O4的建模数据，可用于Gaussian计算的，单独（111）面的或其它晶面的都可以！毕业论文用，着急上火啊！ |
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月只蓝
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Fe3SO4晶型比较多，能查到的空间群罗列如下： *data for ICSD #28664 Coll Code 28664 Rec Date 1980/01/01 Chem Name Iron Diiron(III) Oxide Structured Fe3 O4 Sum Fe3 O4 ANX AB2X4 D(calc) 5.22 Title Miscibilita fra gli ossidi salini di ferro e di manganese Author(s) Montoro, V. Reference Gazzetta Chimica Italiana (1938), 68, 728-733 Unit Cell 8.384 8.384 8.384 90. 90. 90. Vol 589.32 Z 8 Space Group F d -3 m S SG Number 227 Cryst Sys cubic Pearson cF56 Wyckoff e d a Red Cell F 5.928 5.928 5.928 60 60 60 147.331 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments The structure has been assigned a PDF number (calculated powder diffraction data): 01-075-0033 Structure type : Al2MgO4 X-ray diffraction from single crystal No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Fe 1 +2 16 d 0.625 0.625 0.625 0.5 0 Fe 2 +3 16 d 0.625 0.625 0.625 0.5 0 Fe 3 +3 8 a 0 0 0 1. 0 O 1 -2 32 e 0.375 0.375 0.375 1. 0 *end for ICSD #28664 *data for ICSD #20596 Coll Code 20596 Rec Date 1980/01/01 Mod Date 2007/04/01 Chem Name Iron Diiron(III) Oxide Structured Fe3 O4 Sum Fe3 O4 ANX AB2X4 Min Name Magnetite D(calc) 5.19 Title The electron diffraction pattern investigation of Fe3 O4 Author(s) Dvoryankina, G.G.;Pinsker, Z.G. Reference Doklady Akademii Nauk SSSR (1960), 132, 110-113 Journal of Applied Physics (1962), 33, 1210-1211 Unit Cell 8.40(1) 8.40(1) 8.40(1) 90. 90. 90. Vol 592.7 Z 8 Space Group F d -3 m Z SG Number 227 Cryst Sys cubic Pearson cF56 Wyckoff e d a R Value .154 Red Cell F 5.939 5.939 5.939 59.999 59.999 59.999 148.176 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments Cell from 2nd ref. (Shafer): 8.395 Electron diffraction (single crystal) Compound with mineral name: Magnetite The structure has been assigned a PDF number (calculated powder diffraction data): 01-072-2303 The structure has been assigned a PDF number (experimental powder diffraction data): 19-629 Structure type : Al2MgO4 Atom # OX SITE x y z SOF H ITF(B) Fe 1 +2 8 a 0.125 0.125 0.125 1. 0 0.3 Fe 2 +3 16 d 0.5 0.5 0.5 1. 0 0.3 O 1 -2 32 e 0.258(2) 0.258(2) 0.258(2) 1. 0 0.5 *end for ICSD #20596 *data for ICSD #31156 Coll Code 31156 Rec Date 1986/09/25 Mod Date 2003/04/01 Chem Name Iron Diiron(III) Oxide - Lt Structured Fe3 O4 Sum Fe3 O4 ANX AB2X4 Min Name Magnetite low D(calc) 5.22 Title Neutron Diffraction Investigation of the 119 K Transition in Magnetite Author(s) Hamilton, W.C. Reference Physical Review (1,1893-132,1963/141,1966-188,1969) (1958), 110, 1050-1057 Phase Transition (1992), 38, 127-220 Unit Cell 5.912 5.945 8.388 90. 90. 90. Vol 294.81 Z 4 Space Group I m m a SG Number 74 Cryst Sys orthorhombic Pearson oI28 Wyckoff i h e d b Red Cell I 5.912 5.929 5.929 60.168 60.099 60.099 147.406 Trans Red -1.000 0.000 0.000 / -0.500 0.500 -0.500 / -0.500 -0.500 -0.500 Comments Stable below 119 K (2nd ref., Tomaszewski), above Fd3-m Compound with mineral name: Magnetite low Neutron diffraction (single crystal) The structure has been assigned a PDF number (experimental powder diffraction data): 75-1609 Temperature in Kelvin: 105 Unusual difference between calculated and measured density No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Fe 1 +3 4 e 0 0.25 0.125 1. 0 Fe 2 +3 4 d 0.25 0.25 0.75 1. 0 Fe 3 +2 4 b 0 0 0.5 1. 0 O 1 -2 8 h 0 0.5237 0.2445 1. 0 O 2 -2 8 i 0.2445 0.25 -.0154 1. 0 *end for ICSD #31156 *data for ICSD #35000 Coll Code 35000 Rec Date 1982/12/31 Mod Date 1998/06/26 Chem Name Iron Diiron(III) Oxide Structured Fe3 O4 Sum Fe3 O4 ANX AB2X4 Min Name Magnetite low D(calc) 5.22 Title Structure of magnetite Fe3 O4 below the Verwey transition temperature Author(s) Iizumi, M.;Koetzle, T.F.;Shirane, G.;Chikazumi, S.;Matsui, M.;Todo, S. Reference Acta Crystallographica B (24,1968-38,1982) (1982), 38, 2121-2133 Unit Cell 5.934(1) 5.925(1) 16.752(4) 90. 90. 90. Vol 588.98 Z 8 Space Group P m c a SG Number 57 Cryst Sys orthorhombic Pearson oP56 Wyckoff e2 d8 c b Red Cell P 5.925 5.934 16.752 89.999 89.999 90 588.983 Trans Red 0.000 1.000 0.000 / 1.000 0.000 0.000 / 0.000 0.000 -1.000 Comments Idealized coordinates derived from structure above 120 K, cf. 35001 Compound with mineral name: Magnetite low The structure has been assigned a PDF number (calculated powder diffraction data): 01-076-0955 X-ray diffraction from single crystal Unusual difference between calculated and measured density No R value given in the paper. 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) Fe 1 +2 4 d 0.25 0 0.0625 1. 0 0.05 Fe 2 +2 4 d 0.25 0.5 0.1875 1. 0 0.05 Fe 3 +3 4 b 0 0.5 0 1. 0 0.13 Fe 4 +3 4 c 0 0 0.25 1. 0 0.14 Fe 5 +3 4 d 0.25 0.25 0.375 1. 0 0.1 Fe 6 +3 4 d 0.25 0.75 0.375 1. 0 0.01 O 1 -2 4 d 0.25 0.2596 -.0024 1. 0 0.16 O 2 -2 4 d 0.25 0.7404 -.0024 1. 0 0.13 O 3 -2 4 d 0.25 0.2404 0.2524 1. 0 0.27 O 4 -2 4 d 0.25 0.7596 0.2524 1. 0 0.2 O 5 -2 8 e -.0096 0 0.1274 1. 0 0.17 O 6 -2 8 e -.0096 0.5 0.1226 1. 0 0.11 *end for ICSD #35000 *data for ICSD #35002 Coll Code 35002 Rec Date 1982/12/31 Mod Date 2007/04/01 Chem Name Iron Diiron(III) Oxide Structured Fe3 O4 Sum Fe3 O4 ANX AB2X4 Min Name Magnetite low D(calc) 5.22 Title Structure of magnetite Fe3 O4 below the Verwey transition temperature Author(s) Iizumi, M.;Koetzle, T.F.;Shirane, G.;Chikazumi, S.;Matsui, M.;Todo, S. Reference Acta Crystallographica B (24,1968-38,1982) (1982), 38, 2121-2133 Unit Cell 5.934(1) 5.925(1) 16.752(4) 90. 90. 90. Vol 588.98 Z 8 Space Group P m c 21 SG Number 26 Cryst Sys orthorhombic Pearson oP56 Wyckoff c6 b8 a8 Red Cell P 5.925 5.934 16.752 89.999 89.999 90 588.983 Trans Red 0.000 1.000 0.000 / 1.000 0.000 0.000 / 0.000 0.000 -1.000 Comments Idealized coordinates derived from structure above 120 K, cp. 35003 Real cell has a and b doubled, C1c1 with beta= 90.20(3), Z=32 Compound with mineral name: Magnetite low The structure has been assigned a PDF number (calculated powder diffraction data): 01-076-0957 X-ray diffraction from single crystal No R value given in the paper. 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) Fe 1 +2 2 a 0 0 0.3125 1. 0 0.05 Fe 2 +2 2 b 0.5 0 0.0625 1. 0 0.05 Fe 3 +2 2 b 0.5 0.5 0.1875 1. 0 0.08 Fe 4 +2 2 a 0 0.5 0.3125 1. 0 0.08 Fe 5 +3 4 c 0.25 0.5 0 1. 0 0.13 Fe 6 +3 2 a 0 0.25 0.125 1. 0 0.1 Fe 7 +3 2 a 0 0.75 0.125 1. 0 0.01 Fe 8 +3 4 c 0.25 0 0.25 1. 0 0.14 Fe 9 +3 2 b 0.5 0.25 0.375 1. 0 0.1 Fe 10 +3 2 b 0.5 0.75 0.375 1. 0 0.01 O 1 -2 2 a 0 0.2596 0.0024 1. 0 0.13 O 2 -2 2 b 0.5 0.2596 -.0024 1. 0 0.16 O 3 -2 2 a 0 0.7404 0.0024 1. 0 0.16 O 4 -2 2 b 0.5 0.7404 -.0024 1. 0 0.13 O 5 -2 4 c 0.2404 0 0.1274 1. 0 0.17 O 6 -2 4 c 0.2404 0.5 0.1226 1. 0 0.11 O 7 -2 2 a 0 0.2404 0.2476 1. 0 0.27 O 8 -2 2 b 0.5 0.2404 0.2524 1. 0 0.27 O 9 -2 2 a 0 0.7596 0.2476 1. 0 0.2 O 10 -2 2 b 0.5 0.7596 0.2524 1. 0 0.2 O 11 -2 4 c 0.2596 0 0.3726 1. 0 0.17 O 12 -2 4 c 0.2596 0.5 0.3774 1. 0 0.11 *end for ICSD #35002 *data for ICSD #65338 Coll Code 65338 Rec Date 1989/12/04 Mod Date 2007/08/01 Chem Name Iron Diiron(III) Oxide Structured Fe3 O4 Sum Fe3 O4 ANX AB2X4 Min Name Magnetite D(calc) 5.2 Title The structure of magnetite: Symmetry of cubic spinels Author(s) Fleet, M.E. Reference Journal of Solid State Chemistry (1986), 62, 75-82 Unit Cell 8.3941(7) 8.3941(7) 8.3941(7) 90. 90. 90. Vol 591.46 Z 8 Space Group F -4 3 m SG Number 216 Cryst Sys cubic Pearson cF56 Wyckoff e3 b a R Value .024 Red Cell F 5.935 5.935 5.935 60 60 60 147.864 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments R(Fd3-m)=0.025, cf. 49549 Compound with mineral name: Magnetite The structure has been assigned a PDF number (calculated powder diffraction data): 01-079-0416 The structure has been assigned a PDF number (experimental powder diffraction data): 19-629 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 Fe 1 +2 4 a 0 0 0 1. 0 Fe 2 +2 4 b 0.5 0.5 0.5 1. 0 Fe 3 +3 16 e 0.6253(1) 0.6253(1) 0.6253(1) 1. 0 O 1 -2 16 e 0.8722(8) 0.8722(8) 0.8722(8) 1. 0 O 2 -2 16 e 0.3817(4) 0.3817(4) 0.3817(4) 1. 0 Lbl Type B11 B22 B33 B12 B13 B23 Fe1 Fe2+ 0.351(16) 0.351(16) 0.351(16) 0 0 0 Fe2 Fe2+ 0.342(17) 0.342(17) 0.342(17) 0 0 0 Fe3 Fe3+ 0.473(12) 0.473(12) 0.473(12) 0.051(7) 0.051(7) 0.051(7) O1 O2- 0.355(44) 0.355(44) 0.355(44) 0.124(65) 0.124(65) 0.124(65) O2 O2- 0.795(61) 0.795(61) 0.795(61) -.274(46) -.274(46) -.274(46) *end for ICSD #65338 *data for ICSD #87697 Coll Code 87697 Rec Date 2000/12/16 Chem Name Iron Diiron(III) Oxide - Hp Structured Fe3 O4 Sum Fe3 O4 ANX AB2X4 Min Name Magnetite D(calc) 6.16 Title In situ structure determination of the high-pressure phase of Fe3 O4 Author(s) Fei, Y.-W.;Frost, D.J.;Mao, H.-K.;Prewitt, C.T.;Haeusermann, D. Reference American Mineralogist (1999), 84, 203-206 Unit Cell 2.7992(3) 9.4097(15) 9.4832(9) 90. 90. 90. Vol 249.78 Z 4 Space Group P b c m SG Number 57 Cryst Sys orthorhombic Pearson oP28 Wyckoff e2 d2 c R Value .019 Red Cell P 2.799 9.409 9.483 90 90 90 249.784 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Compound with mineral name: Magnetite The structure has been assigned a PDF number (calculated powder diffraction data): 01-089-6466 Pressure in MPa: 23960 Rietveld profile refinement applied Synchrotron radiation (powder) Temperature in Kelvin: 823 Structure type : CaMn2O4 At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Fe 1 +2 4 d 0.724(6) 0.3757(5) 0.25 1. 0 Fe 2 +3 8 e 0.246(4) 0.1107(4) 0.0879(4) 1. 0 O 1 -2 4 c 0.506(4) 0.25 0 1. 0 O 2 -2 4 d 0.180(9) 0.2447(19) 0.25 1. 0 O 3 -2 8 e 0.296(11) 0.4899(13) 0.0980(15) 1. 0 *end for ICSD #87697 *data for ICSD #92356 Coll Code 92356 Rec Date 2002/10/01 Chem Name Diiron(III) Iron Oxide Structured Fe3 O4 Sum Fe3 O4 ANX AB2X4 Min Name Magnetite D(calc) 5.2 Title Variable temperature powder neutron diffraction study of the Verwey transition in magnetite Fe3 O4 Author(s) Wright, J.P.;Bell, A.M.T.;Attfield, J.P. Reference Solid State Sciences (2000), 2, 747-753 Unit Cell 5.92767(5) 5.92767(5) 14.5699(2) 90. 90. 120. Vol 443.36 Z 6 Space Group R -3 m H SG Number 166 Cryst Sys trigonal/rhombohedral Pearson hR14 Wyckoff h e c2 b R Value .076 Red Cell RH 5.927 5.927 5.941 60.075 60.075 60 147.788 Trans Red 0.000 1.000 0.000 / 1.000 1.000 0.000 / 0.333 0.667 -0.333 Comments Magnetic structure available in fulltext Compound with mineral name: Magnetite Neutron diffraction (powder) The structure has been assigned a PDF number (calculated powder diffraction data): 01-071-6766 Rietveld profile refinement applied Temperature in Kelvin: 60 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) Fe 1 +3 6 c 0 0 0.125 1. 0 0 Fe 2 +2.5 3 b 0 0 0.5 1. 0 0 Fe 3 +2.5 9 e 0.5 0 0 1. 0 0 O 1 -2 6 c 0 0 0.2549(1) 1. 0 0 O 2 -2 18 h 0.1732(1) 0.8268(1) 0.0817(3) 1. 0 0 *end for ICSD #92356 |
2楼2014-03-01 13:42:45
月只蓝
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【答案】应助回帖
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续： *data for ICSD #98084 Coll Code 98084 Rec Date 2004/10/01 Chem Name Iron Diiron(III) Oxide Structured Fe3 O4 Sum Fe3 O4 ANX AB2X4 Min Name Magnetite D(calc) 5.21 Title Charge ordered structure of magnetite Fe3 O4 below the Verwey transition Author(s) Wright, J.P.;Attfield, J.P.;Radaelli, P.G. Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-) (2002), 66, 214422-1-214422-15 Unit Cell 5.9419(1) 5.9251(1) 8.3858(1) 90 90.255(5) 90 Vol 295.23 Z 4 Space Group P 1 2/m 1 SG Number 10 Cryst Sys monoclinic Pearson mP28 Wyckoff o3 n3 m3 g e c b R Value .0829 Red Cell P 5.925 5.941 8.385 90.255 90 90 295.23 Trans Red 0.000 -1.000 0.000 / -1.000 0.000 0.000 / 0.000 0.000 -1.000 Comments Magnetic structure available in fulltext Compound with mineral name: Magnetite Modulated structure Neutron diffraction (powder) The structure has been assigned a PDF number (calculated powder diffraction data): 01-072-8148 Rietveld profile refinement applied Temperature in Kelvin: 90 Atom # OX SITE x y z SOF H ITF(U) Fe 1 +3 2 m 0.750 0. 0.125 1. 0 0.0016(1) Fe 2 +3 2 n 0.750 0.5 0.125 1. 0 0.0016(1) Fe 3 +2.5 1 c 0. 0. 0.5 1. 0 0.0054(1) Fe 4 +2.5 1 b 0. 0.5 0. 1. 0 0.0054(1) Fe 5 +2.5 1 e 0.5 0.5 0. 1. 0 0.0054(1) Fe 6 +2.5 1 g 0.5 0. 0.5 1. 0 0.0054(1) Fe 7 +2.5 4 o 0.250 0.250 0.250 1. 0 0.0054(1) O 1 -2 2 m 0.51014(10) 0. 0.74493(5) 1. 0 0.0025(1) O 2 -2 2 m 0.01014(10) 0. 0.25507(5) 1. 0 0.0025(1) O 3 -2 2 n 0.51014(10) 0.5 0.75507(5) 1. 0 0.0025(1) O 4 -2 2 n 0.01014(10) 0.5 0.24493(5) 1. 0 0.0025(1) O 5 -2 4 o 0.250 0.23986(10) 0.49493(5) 1. 0 0.0025(1) O 6 -2 4 o 0.250 0.26014(10) 0.00507(5) 1. 0 0.0025(1) *end for ICSD #98084 *data for ICSD #99304 Coll Code 99304 Rec Date 2005/04/01 Chem Name Iron Diiron(III) Oxide - Hp Structured Fe3 O4 Sum Fe3 O4 ANX AB2X4 Min Name Magnetite D(calc) 6.44 Title The structure of the metallic high-pressure Fe3 O4 polymorph: experimental and theoretical study Author(s) Dubrovinsky, L.S.;Dubrovinskaia, N.A.;McCammon, C.;Rozenberg, G.Kh.;Osorio-Guillen, J.M.;Dmitriev, V.;Weber, H.P.;Le Bihan, T.;Johansson, B. Reference Journal of Physics: Condensed Matter (2003), 15, 7697-7706 Unit Cell 9.326(1) 9.288(1) 2.7555(5) 90 90 90 Vol 238.68 Z 4 Space Group B b m m SG Number 63 Cryst Sys orthorhombic Pearson oS28 Wyckoff f2 c2 b R Value .021 Red Cell B 2.755 4.862 9.288 90 89.999 106.460 119.341 Trans Red 0.000 0.000 1.000 / -0.500 0.000 -0.500 / 0.000 -1.000 0.000 Comments Compound with mineral name: Magnetite The structure has been assigned a PDF number (calculated powder diffraction data): 01-074-4121 Pressure in MPa: 41000 Rietveld profile refinement applied Structure type : CaTi2O4 X-ray diffraction (powder) At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Fe 1 +2 4 c 0.386(1) 0.250 0. 1. 0 Fe 2 +3 8 f 0.135(1) 0.076(3) 0. 1. 0 O 1 -2 4 c 0.048(2) 0.250 0. 1. 0 O 2 -2 8 f 0.210(1) 0.616(1) 0. 1. 0 O 3 -2 4 b 0.5 0. 0. 1. 0 *end for ICSD #99304 *data for ICSD #654110 Coll Code 654110 Rec Date 2008/08/01 Chem Name Iron Oxide (3/4) Structured Fe3 O4 Sum Fe3 O4 ANX N3O4 D(calc) 1.31 Title Structure of magnetite (Fe3 O4) below the Verwey transition temperature Author(s) Iizumi, M.;Koetzle, T.F.;Shirane, G.;Chikazumi, S.;Matsui, M.;Todo, S. Reference Acta Crystallographica B (24,1968-38,1982) (1982), 38, 2121-2133 Unit Cell 11.868(2) 11.851(2) 16.752(4) 90.0 90.0 90.0 Vol 2356.13 Z 8 Space Group P b c m SG Number 57 Cryst Sys orthorhombic Pearson oP56 Wyckoff e2 d8 c b R Value .046 Red Cell P 11.851 11.868 16.752 89.999 89.999 90 2356.13 Trans Red 0.000 1.000 0.000 / 1.000 0.000 0.000 / 0.000 0.000 -1.000 Comments correct space group is No. 9, but structure refined in space group No. 57 authors gave structure in cab setting we found physically impossible long distances in the structure, indicating printing error in publication (Fe3-O2 0.315 nm, Fe4-O3 0.319 nm) Metals Sdata Record: REF= 1465; INT= count; RAD= n0.0839nm; APP= diffractometer Metals structure type Fe3 O4 Neutron diffraction (powder) \N Temperature in Kelvin: 10 At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Fe 1 +0 4 b 0.5 0 0 1 0 Fe 2 +0 4 c 0.0099 0.25 0 1 0 Fe 3 +0 4 d 0.0049 0.0635 0.25 1 0 Fe 4 +0 4 d 0.5067 0.1887 0.25 1 0 Fe 5 +0 4 d 0.2643 0.3789 0.25 1 0 Fe 6 +0 4 d 0.7549 0.3746 0.25 1 0 O 1 +0 4 d 0.2630 0.9973 0.25 1 0 O 2 +0 4 d 0.7477 0.9991 0.25 1 0 O 3 +0 4 d 0.2461 0.2540 0.25 1 0 O 4 +0 4 d 0.7696 0.2527 0.25 1 0 O 5 +0 8 e 0.0089 0.1295 0.9884 1 0 O 6 +0 8 e 0.5050 0.1244 0.9933 1 0 *end for ICSD #654110 |
3楼2014-03-01 13:44:23