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4楼2014-09-16 13:41:00
2楼2014-09-16 11:14:09
xhtangxh
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有啊，你确定装的是PDF-2 2004版？ Card Information Names: Barium Titanium Oxide Barium titanate Formula: Ba ( Ti O3 ) PDF Number: 79-2264 Quality: calculated Subfiles: inorganic COR FIZ Cell and Symmetry Information System: tetragonal Space Group: P4/mmm (no. 123) a: 3.99980 c: 4.01800 Density (Dx): 6.024 Z: 1 Instrument Information Radiation: CuKa1 Wavelength: 1.54060 Instrument(d): calculated Cut Off: 17.7 Instrument(I): calculated I type: peak heights I/Icor: 7.67 Comments and Additional Information ICSD Number: 067519 Temperature factor: ATF RM REM DEN. TI Structural Parameters and Electron Difference density in BaTiO3 WY e d c a (P4/MMM) AF ABX3 Literature References General: Calculated from ICSD using POWD-12++ (1997) Structure: Buttner, R.H., Maslen, E.N. Acta Crystallogr., Sec. B: Structural Science 48 764 (1992) Peak Data PeakList h k l d I 0 0 1 4.0180 111 1 0 0 3.9998 203 1 0 1 2.8347 987 1 1 0 2.8283 999 1 1 1 2.3128 315 0 0 2 2.0090 148 2 0 0 1.9999 289 1 0 2 1.7953 42 2 0 1 1.7904 73 2 1 0 1.7904 73 1 1 2 1.6379 161 2 1 1 1.6341 355 2 0 2 1.4174 141 2 2 0 1.4141 137 0 0 3 1.3393 5 2 1 2 1.3360 32 2 2 1 1.3339 25 3 0 0 1.3339 25 1 0 3 1.2700 53 3 0 1 1.2654 91 3 1 0 1.2654 91 1 1 3 1.2105 26 3 1 1 1.2065 53 2 2 2 1.1564 58 2 0 3 1.1128 8 3 0 2 1.1109 10 3 2 0 1.1093 10 Card Information Names: Barium Titanium Oxide Barium titanate Formula: Ba ( Ti O3 ) PDF Number: 81-2200 Quality: calculated Subfiles: inorganic COR FIZ Cell and Symmetry Information System: orthorhombic Space Group: Amm2 (no. 38) a: 3.98740 b: 5.67510 c: 5.69010 Density (Dx): 6.015 Z: 2 Instrument Information Radiation: CuKa1 Wavelength: 1.54060 Instrument(d): calculated Cut Off: 17.7 Instrument(I): calculated I type: peak heights I/Icor: 7.76 Comments and Additional Information ICSD Number: 073641 Temperature factor: ATF Temperature: REM TEM -3 C. NT Rietveld profile refinement applied TT At least one TF implausible. TI Structures of the ferroelectric phases of barium titanate WY e b a2 (AMM2) AF ABX3 Literature References General: Calculated from ICSD using POWD-12++ (1997) Structure: Kwei, G.H., Lawson, A.C., Billinge, S.J.L.,Cheong, S.- W. J. Phys. Chem. 97 2368 (1993) Peak Data PeakList h k l d I 0 1 1 4.0182 184 1 0 0 3.9874 95 0 0 2 2.8451 300 1 1 1 2.8303 999 1 0 2 2.3160 197 1 2 0 2.3119 227 0 2 2 2.0091 277 2 0 0 1.9937 138 0 1 3 1.7989 30 0 3 1 1.7942 67 1 2 2 1.7942 67 2 1 1 1.7859 39 1 1 3 1.6398 173 1 3 1 1.6369 192 2 0 2 1.6327 178 2 2 0 1.6327 178 0 0 4 1.4225 42 0 4 0 1.4188 57 2 2 2 1.4152 153 1 0 4 1.3398 20 0 3 3 1.3398 20 1 4 0 1.3356 28 2 1 3 1.3356 28 2 3 1 1.3340 18 0 2 4 1.2717 38 1 3 3 1.2697 85 0 4 2 1.2697 85 3 1 1 1.2619 52 1 2 4 1.2115 36 1 4 2 1.2098 28 3 0 2 1.2042 21 3 2 0 1.2042 21 2 0 4 1.1580 35 2 4 0 1.1560 34 0 1 5 1.1158 8 0 5 1 1.1131 8 2 3 3 1.1118 10 3 2 2 1.1085 10 |
3楼2014-09-16 12:19:02
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