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20080890金虫 (小有名气)
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[求助]
求两张XRD标准谱的TXT数据，先行谢过啦 已有2人参与
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| RT，卡片号43-1003，,43-1004，谢谢各位 |
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3楼2014-07-03 17:35:49
ifeng1
铁杆木虫 (知名作家)
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【答案】应助回帖
感谢参与，应助指数 +1
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Name and formula Reference code: 00-043-1003 PDF index name: Cobalt Oxide Empirical formula: Co3O4 Chemical formula: Co3O4 Crystallographic parameters Crystal system: Cubic Space group: Fd-3m Space group number: 227 a (?): 8.0840 b (?): 8.0840 c (?): 8.0840 Alpha (°): 90.0000 Beta (°): 90.0000 Gamma (°): 90.0000 Calculated density (g/cm^3): 6.05 Volume of cell (10^6 pm^3): 528.30 Z: 8.00 RIR: 4.30 Subfiles and Quality Subfiles: Inorganic Alloy, metal or intermetalic Corrosion Quality: Calculated (C) Comments General comments: Calculation of diffractometer peak intensities done with MICRO-POWD v. 2.2 (D. Smith and K. Smith) using default instrument broadening function (NBS Table), diffracted beam monochromator polarization correction, and atomic scattering factors corrected for anomalous dispersion. Cell parameters from 9-418. Atomic positions from Roth, W., J. Phys. Chem. Solids, 25 1-10 (1964): Co(1) in 8a, Co(2) in 16d, O in 32e with x=.3881. Isotropic thermal parameters from same source: Co(1), Co(2), and O, B=.413. References Primary reference: Grier, D., McCarthy, G., North Dakota State University, Fargo, North Dakota, USA., ICDD Grant-in-Aid, (1991) Peak list No. h k l d [A] 2Theta[deg] I [%] 1 1 1 1 4.66700 19.001 16.0 2 2 2 0 2.85800 31.272 33.0 3 3 1 1 2.43740 36.846 100.0 4 2 2 2 2.33370 38.547 9.0 5 4 0 0 2.02100 44.810 20.0 6 3 3 1 1.85460 49.082 1.0 7 4 2 2 1.65010 55.656 9.0 8 5 1 1 1.55580 59.355 32.0 9 4 4 0 1.42910 65.233 38.0 10 5 3 1 1.36640 68.630 1.0 11 4 4 2 1.34730 69.743 1.0 12 6 2 0 1.27820 74.119 3.0 13 5 3 3 1.23280 77.341 8.0 14 6 2 2 1.21870 78.406 4.0 15 4 4 4 1.16680 82.627 2.0 16 5 5 1 1.13200 85.762 1.0 17 6 4 2 1.08030 90.966 4.0 18 7 3 1 1.05240 94.100 11.0 19 8 0 0 1.01050 99.334 4.0 20 7 3 3 0.98760 102.516 1.0 21 6 4 4 0.98030 103.586 1.0 22 8 2 2 0.95270 107.908 2.0 23 7 5 1 0.93350 111.212 7.0 24 6 6 2 0.92730 112.340 2.0 25 8 4 0 0.90380 116.923 3.0 26 9 1 1 0.88730 120.486 1.0 27 8 4 2 0.88200 121.702 1.0 28 6 6 4 0.86180 126.716 1.0 29 9 3 1 0.84740 130.739 6.0 30 8 4 4 0.82510 138.001 10.0 |
4楼2014-07-03 18:26:40
ifeng1
铁杆木虫 (知名作家)
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【答案】应助回帖
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Name and formula Reference code: 00-043-1004 PDF index name: Cobalt Oxide Empirical formula: CoO Chemical formula: CoO Crystallographic parameters Crystal system: Cubic Space group: Fm-3m Space group number: 225 a (?): 4.2600 b (?): 4.2600 c (?): 4.2600 Alpha (°): 90.0000 Beta (°): 90.0000 Gamma (°): 90.0000 Calculated density (g/cm^3): 6.44 Volume of cell (10^6 pm^3): 77.31 Z: 4.00 RIR: 4.55 Subfiles and Quality Subfiles: Inorganic Alloy, metal or intermetalic Corrosion Quality: Calculated (C) Comments General comments: Calculation of diffractometer peak intensities done with MICRO-POWD v. 2.2 (D. Smith and K. Smith) using default instrument broadening function (NBS Table), diffracted beam monochromator polarization correction, and atomic scattering factors corrected for anomalous dispersion. Cell parameters from 9-402. Atomic positions from Sasaki, S. et al., Proc. Jpn. Acad., 55 43-48 (1979): Co in 4a, O in 4b. Isotropic thermal parameters from same source: Co, B=.509; O, B=.67. References Primary reference: Grier, D., McCarthy, G., North Dakota State University, Fargo, North Dakota, USA., ICDD Grant-in-Aid, (1991) Peak list No. h k l d [A] 2Theta[deg] I [%] 1 1 1 1 2.45950 36.504 67.0 2 2 0 0 2.13000 42.402 100.0 3 2 2 0 1.50610 61.521 50.0 4 3 1 1 1.28440 73.702 20.0 5 2 2 2 1.22980 77.564 13.0 6 4 0 0 1.06500 92.653 6.0 7 3 3 1 0.97730 104.034 7.0 8 4 2 0 0.95260 107.924 16.0 9 4 2 2 0.86960 124.703 13.0 10 5 1 1 0.81980 139.975 7.0 |
5楼2014-07-03 18:27:37
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