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qyvec木蟲 (小有名氣)
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[求助]
求助TiO2(021-1272)的晶體學參數(shù)
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因做電子衍射分析,需要用到TiO2的標準卡片,上面有uvw h1k1l1 h2k2l2 R2/R1 R3/R1 FAI 等參數(shù),麻煩能下載的大俠幫個忙啊,先奉上30個金幣,完成之后再重謝啊 |
鐵桿木蟲 (職業(yè)作家)
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PDF#21-1272: QM=Star(S); d=(Unknown); I=(Unknown) Anatase, syn Ti O2 Colorless Radiation=CuKa1 Lambda=1.5406 Filter= Calibration= 2T=25.281-152.622 I/Ic(RIR)=3.3 Ref: Natl. Bur. Stand. (U.S.) Monogr. 25, v7 p82 (1969) Tetragonal - Powder Diffraction, I41/amd (141) Z=4 mp= CELL: 3.7852 x 3.7852 x 9.5139 <90.0 x 90.0 x 90.0> P.S=tI12 (O2 Ti) Density(c)=3.893 Density(m)=5.01A Mwt=79.90 Vol=136.31 F(30)=74.5(.0115,35/0) Ref: Ibid. Strong Lines: 3.52/X 1.89/4 2.38/2 1.70/2 1.67/2 1.48/1 2.43/1 2.33/1 1.26/1 1.36/1 NOTE: See ICSD 9852 (PDF 01-071-1166). Sample obtained from National Lead Co., South Amboy, New Jersey, USA. Anatase and another polymorph, brookite (orthorhombic), are converted to rutile (tetragonal) by heating above 700 C. Pattern reviewed by Holzer, J., McCarthy, G., North Dakota State Univ, Fargo, North Dakota, USA, ICDD Grant-in-Aid (1990). Agrees well with experimental and calculated patterns. Validated by calculated pattern. Pattern taken at 25 C. 2-Theta d(?) I(v) ( h k l ) Theta 1/(2d) 2pi/d n^2 25.281 3.5200 100.0 ( 1 0 1) 12.640 0.1420 1.7850 36.946 2.4310 14.0 ( 1 0 3) 18.473 0.2057 2.5846 37.800 2.3780 30.0 ( 0 0 4) 18.900 0.2103 2.6422 38.575 2.3320 15.0 ( 1 1 2) 19.288 0.2144 2.6943 48.049 1.8920 65.0 ( 2 0 0) 24.024 0.2643 3.3209 53.890 1.6999 41.0 ( 1 0 5) 26.945 0.2941 3.6962 55.060 1.6665 42.0 ( 2 1 1) 27.530 0.3000 3.7703 62.119 1.4930 9.0 ( 2 1 3) 31.059 0.3349 4.2084 62.688 1.4808 33.0 ( 2 0 4) 31.344 0.3377 4.2431 68.760 1.3641 15.0 ( 1 1 6) 34.380 0.3665 4.6061 70.309 1.3378 16.0 ( 2 2 0) 35.154 0.3737 4.6967 74.029 1.2795 6.0 ( 1 0 7) 37.014 0.3908 4.9107 75.029 1.2649 28.0 ( 2 1 5) 37.515 0.3953 4.9673 76.017 1.2509 11.0 ( 3 0 1) 38.009 0.3997 5.0229 80.725 1.1894 6.0 ( 0 0 8) 40.362 0.4204 5.2827 82.136 1.1725 6.0 ( 3 0 3) 41.068 0.4264 5.3588 82.659 1.1664 18.0 ( 2 2 4) 41.330 0.4287 5.3868 83.146 1.1608 12.0 ( 3 1 2) 41.573 0.4307 5.4128 93.217 1.0600 7.0 ( 2 1 7) 46.609 0.4717 5.9275 94.178 1.0517 13.0 ( 3 0 5) 47.089 0.4754 5.9743 95.139 1.0436 13.0 ( 3 2 1) 47.570 0.4791 6.0207 98.315 1.0182 7.0 ( 1 0 9) 49.158 0.4911 6.1709 99.801 1.0070 7.0 ( 2 0 8) 49.900 0.4965 6.2395 101.217 0.9967 7.0 ( 3 2 3) 50.609 0.5017 6.3040 107.444 0.9555 15.0 ( 3 1 6) 53.722 0.5233 6.5758 108.959 0.9464 15.0 ( 4 0 0) 54.479 0.5283 6.6390 112.836 0.9246 8.0 ( 3 0 7) 56.418 0.5408 6.7956 113.857 0.9192 8.0 ( 3 2 5) 56.928 0.5440 6.8355 114.904 0.9138 8.0 ( 4 1 1) 57.452 0.5472 6.8759 118.434 0.8966 16.0 ( 2 1 9) 59.217 0.5577 7.0078 120.099 0.8890 8.0 ( 2 2 8) 60.049 0.5624 7.0677 121.720 0.8819 8.0 ( 4 1 3) 60.860 0.5670 7.1246 122.331 0.8793 8.0 ( 4 0 4) 61.165 0.5686 7.1457 131.029 0.8464 8.0 ( 4 2 0) 65.514 0.5907 7.4234 135.991 0.8308 8.0 ( 3 2 7) 67.996 0.6018 7.5628 137.384 0.8268 17.0 ( 4 1 5) 68.692 0.6047 7.5994 143.878 0.8102 9.0 ( 3 0 9) 71.939 0.6171 7.7551 150.028 0.7974 18.0 ( 4 2 4) 75.014 0.6270 7.8796 152.622 0.7928 9.0 ( 0 0 12) 76.311 0.6307 7.9253 |
木蟲 (小有名氣)
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多謝啊 ,但是我想要的是這樣的?不知道您還能幫下忙不? K U V W H1 K1 L1 H2 K2 L2 R2/R1 R3/R1 FAI D1 D2 1 2 0 3 -3 1 2 -3 -1 2 1.000 1.221 75.22 2.279 2.279 2 2 0 5 5 1 -2 -5 1 2 1.000 1.015 118.99 1.896 1.896 3 1 0 1 1 -1 -1 1 1 -1 1.000 1.018 118.83 3.215 3.215 4 1 0 5 5 1 -1 -5 1 1 1.000 1.089 114.01 2.034 2.034 5 -2 0 1 -1 -1 -2 1 -1 2 1.000 1.200 106.23 2.242 2.242 6 -1 0 1 -1 -1 -1 1 -1 1 1.000 1.211 74.54 2.972 2.972 7 -1 0 3 3 1 1 -3 1 -1 1.000 1.232 103.96 2.300 2.300 8 2 0 1 1 -1 -2 1 1 -2 1.000 1.314 82.14 2.454 2.454 9 1 0 3 3 1 -1 -3 1 1 1.000 1.395 88.45 2.677 2.677 10 3 0 1 0 -2 0 1 -1 -3 1.001 1.001 60.02 1.867 1.866 11 -6 2 5 -3 1 -4 -1 -3 0 1.001 1.209 105.70 1.239 1.238 12 1 3 6 -3 1 0 -3 -1 1 1.004 1.326 97.15 2.688 2.677 13 1 5 4 -4 0 1 1 -1 1 1.007 1.313 98.26 2.994 2.972 14 -2 0 3 0 -2 0 3 1 2 1.008 1.008 119.74 1.867 1.853 15 2 4 1 -3 1 2 1 -1 2 1.017 1.401 92.04 2.279 2.242 16 6 3 2 2 -2 -3 0 2 -3 1.020 1.313 98.89 1.415 1.387 |
鐵桿木蟲 (職業(yè)作家)
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我直接給你結(jié)構(gòu)參數(shù)和cif文件,有了結(jié)構(gòu)參數(shù),你完全可以自己就算出這些值。 *data for ICSD #44882 Coll Code 44882 Rec Date 2000/12/16 Mod Date 2007/04/01 Chem Name Titanium Oxide Structured Ti O2 Sum O2 Ti1 ANX AX2 Min Name Anatase D(calc) 3.89 Title The structures of anatase and rutile Author(s) Cromer, D.T.;Herrington, K. Reference Journal of the American Chemical Society (1955), 77, 4708-4709 Unit Cell 3.785(1) 3.785(1) 9.514(6) 90. 90. 90. Vol 136.29 Z 4 Space Group I 41/a m d S SG Number 141 Cryst Sys tetragonal Pearson tI12 Wyckoff e a R Value .048 Red Cell I 3.785 3.785 5.458 110.287 110.287 89.999 68.15 Trans Red 1.000 0.000 0.000 / 0.000 -1.000 0.000 / -0.500 0.500 -0.500 Comments z(O) in abstract = .2066 Compound with mineral name: Anatase The structure has been assigned a PDF number (calculated powder diffraction data): 01-089-4203 The structure has been assigned a PDF number (experimental powder diffraction data): 21-1272 Structure type : TiO2(tI12) X-ray diffraction (powder) Atom # OX SITE x y z SOF H ITF(B) Ti 1 +4 4 a 0 0 0 1. 0 0.510(96) O 1 -2 8 e 0 0 0.2064(9) 1. 0 0.66(16) *end for ICSD #44882 |
鐵桿木蟲 (職業(yè)作家)
鐵桿木蟲 (職業(yè)作家)
| 好隱蔽呀,終于找到上傳附件的地方,要切換到高級呀,不小心還真不知道是怎么回事兒。 |
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