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[求助] 求JCPDS card (No. 21–1272)和(No. 84-1286)信息

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1樓 2011-09-20 15:08:48

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【答案】應(yīng)助回帖

feike008(金幣+2): 2011-09-21 11:24:44
feike008(金幣+3): 2011-09-21 11:25:00

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(f) ( 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 10.0 ( 1 0 3) 18.473 0.2057 2.5846
37.800 2.3780 20.0 ( 0 0 4) 18.900 0.2103 2.6422
38.575 2.3320 10.0 ( 1 1 2) 19.288 0.2144 2.6943
48.049 1.8920 35.0 ( 2 0 0) 24.024 0.2643 3.3209
53.890 1.6999 20.0 ( 1 0 5) 26.945 0.2941 3.6962
55.060 1.6665 20.0 ( 2 1 1) 27.530 0.3000 3.7703
62.119 1.4930 4.0 ( 2 1 3) 31.059 0.3349 4.2084
62.688 1.4808 14.0 ( 2 0 4) 31.344 0.3377 4.2431
68.760 1.3641 6.0 ( 1 1 6) 34.380 0.3665 4.6061
70.309 1.3378 6.0 ( 2 2 0) 35.154 0.3737 4.6967
74.029 1.2795 2.0 ( 1 0 7) 37.014 0.3908 4.9107
75.029 1.2649 10.0 ( 2 1 5) 37.515 0.3953 4.9673
76.017 1.2509 4.0 ( 3 0 1) 38.009 0.3997 5.0229
80.725 1.1894 2.0 ( 0 0 8) 40.362 0.4204 5.2827
82.136 1.1725 2.0 ( 3 0 3) 41.068 0.4264 5.3588
82.659 1.1664 6.0 ( 2 2 4) 41.330 0.4287 5.3868
83.146 1.1608 4.0 ( 3 1 2) 41.573 0.4307 5.4128
93.217 1.0600 2.0 ( 2 1 7) 46.609 0.4717 5.9275
94.178 1.0517 4.0 ( 3 0 5) 47.089 0.4754 5.9743
95.139 1.0436 4.0 ( 3 2 1) 47.570 0.4791 6.0207
98.315 1.0182 2.0 ( 1 0 9) 49.158 0.4911 6.1709
99.801 1.0070 2.0 ( 2 0 8) 49.900 0.4965 6.2395
101.217 0.9967 2.0 ( 3 2 3) 50.609 0.5017 6.3040
107.444 0.9555 4.0 ( 3 1 6) 53.722 0.5233 6.5758
108.959 0.9464 4.0 ( 4 0 0) 54.479 0.5283 6.6390
112.836 0.9246 2.0 ( 3 0 7) 56.418 0.5408 6.7956
113.857 0.9192 2.0 ( 3 2 5) 56.928 0.5440 6.8355
114.904 0.9138 2.0 ( 4 1 1) 57.452 0.5472 6.8759
118.434 0.8966 4.0 ( 2 1 9) 59.217 0.5577 7.0078
120.099 0.8890 2.0 ( 2 2 8) 60.049 0.5624 7.0677
121.720 0.8819 2.0 ( 4 1 3) 60.860 0.5670 7.1246
122.331 0.8793 2.0 ( 4 0 4) 61.165 0.5686 7.1457
131.029 0.8464 2.0 ( 4 2 0) 65.514 0.5907 7.4234
135.991 0.8308 2.0 ( 3 2 7) 67.996 0.6018 7.5628
137.384 0.8268 4.0 ( 4 1 5) 68.692 0.6047 7.5994
143.878 0.8102 2.0 ( 3 0 9) 71.939 0.6171 7.7551
150.028 0.7974 4.0 ( 4 2 4) 75.014 0.6270 7.8796
152.622 0.7928 2.0 ( 0 0 12) 76.311 0.6307 7.9253

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2樓2011-09-21 08:53:52

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gyliu

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PDF#84-1286: QM=Calculated(C); d=Calculated; I=Calculated
Anatase, syn
Ti O2
Radiation=CuKa1 Lambda=1.54060 Filter=
Calibration= 2T=25.324-83.230 I/Ic(RIR)=5.05
Ref: Calculated from ICSD using POWD-12++ (1997)

Tetragonal - Powder Diffraction,  I41/amd (141) Z=4 mp=
CELL: 3.7822 x 3.7822 x 9.5023 <90.0 x 90.0 x 90.0> P.S=tI12 (O2 Ti)
Density(c)=3.903 Density(m)=5.01A Mwt=79.90 Vol=135.93 F(19)=999.9(.0000,20/0)
Ref: Burdett, J.K., Hughbanks, T., Miller, G.J., Richardson, J.W., Smith, J.V.
J. Am. Chem. Soc., v109 p3639 (1987)
Strong Lines: 3.51/X 1.89/2 2.38/2 1.70/2 1.67/2 1.48/1 1.26/1 2.33/1 2.43/1 1.34/1
FIZ=202243: ATF REM    TEM -258 C.
M PDF 21-1272.
At least one TF implausible.
Structural-electronic relationships in inorganic solids: Powder neutron diffraction studies of the rutile and anatase polymorphs of titanium dioxide at 15 and 295K e b (I41/AMDZ) AX2
2-Theta d(?) I(f) ( h k l ) Theta 1/(2d) 2pi/d n^2
25.324 3.5141 100.0 ( 1 0 1) 12.662 0.1423 1.7880
36.988 2.4284 6.2 ( 1 0 3) 18.494 0.2059 2.5874
37.840 2.3756 19.0 ( 0 0 4) 18.920 0.2105 2.6449
38.600 2.3306 7.2 ( 1 1 2) 19.300 0.2145 2.6960
48.073 1.8911 24.9 ( 2 0 0) 24.036 0.2644 3.3225
53.950 1.6981 15.8 ( 1 0 5) 26.975 0.2944 3.7000
55.104 1.6653 15.5 ( 2 1 1) 27.552 0.3003 3.7731
62.163 1.4920 2.7 ( 2 1 3) 31.082 0.3351 4.2111
62.748 1.4795 11.8 ( 2 0 4) 31.374 0.3379 4.2467
68.840 1.3627 5.1 ( 1 1 6) 34.420 0.3669 4.6108
70.344 1.3372 5.5 ( 2 2 0) 35.172 0.3739 4.6987
74.153 1.2777 0.5 ( 1 0 7) 37.076 0.3913 4.9177
75.127 1.2635 8.5 ( 2 1 5) 37.563 0.3957 4.9728
76.098 1.2498 2.3 ( 3 0 1) 38.049 0.4001 5.0274
78.752 1.2142 0.1 ( 2 0 6) 39.376 0.4118 5.1748
80.857 1.1878 0.4 ( 0 0 8) 40.428 0.4209 5.2898
82.233 1.1714 0.6 ( 3 0 3) 41.117 0.4269 5.3640
82.756 1.1653 4.3 ( 2 2 4) 41.378 0.4291 5.3920
83.230 1.1599 1.8 ( 3 1 2) 41.615 0.4311 5.4172

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3樓2011-09-21 08:54:37

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同求，。。。。。。。。。

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