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【答案】应助回帖
感谢参与，应助指数 +1
PDF#72-1192: QM=Calculated(C); d=Calculated; I=Calculated
Perovskite
Ca Ti O3
Radiation=CuKa1 Lambda=1.54060 Filter=
Calibration= 2T=20.200-89.325 I/Ic(RIR)=2.73
Ref: Calculated from ICSD using POWD-12++ (1997)
Orthorhombic - (Unknown), Pcmn (62) Z=4 mp=
CELL: 5.367 x 7.6438 x 5.4439 <90.0 x 90.0 x 90.0> P.S=oP20 (?)
Density(c)=4.043 Density(m)=4.030 Mwt=135.98 Vol=223.33 F(30)=999.9(.0000,33/0)
Ref: Kay, H.F., Bailey, P.C.
Acta Crystallogr., v10 p219 (1957)
Strong Lines: 2.70/X 1.91/7 2.68/3 2.72/3 3.82/2 1.55/2 1.35/2 1.56/1 1.57/1 1.21/1
FIZ=016688: No R value given.
At least one TF missing.
See PDF 01-078-1013 and PDF 00-042-0423.
Sample from several localities and synthetic at 162.
Structure and Properties of Ca Ti O3 d c2 b (PCMN) ABX3
2-Theta d(?) I(f) ( h k l ) Theta 1/(2d) 2pi/d n^2
20.200 4.3924 0.1 ( 1 1 0) 10.100 0.1138 1.4305
23.254 3.8219 18.7 ( 0 2 0) 11.627 0.1308 1.6440
23.254 3.8219 18.7 ( 1 0 1) 11.627 0.1308 1.6440
26.045 3.4184 3.3 ( 1 1 1) 13.022 0.1463 1.8380
32.877 2.7220 26.3 ( 0 0 2) 16.439 0.1837 2.3083
33.121 2.7025 100.0 ( 1 2 1) 16.560 0.1850 2.3249
33.362 2.6835 27.7 ( 2 0 0) 16.681 0.1863 2.3414
34.963 2.5642 1.0 ( 0 1 2) 17.481 0.1950 2.4503
37.000 2.4276 0.3 ( 1 0 2) 18.500 0.2060 2.5882
37.328 2.4070 0.4 ( 2 0 1) 18.664 0.2077 2.6104
38.892 2.3137 0.9 ( 1 1 2) 19.446 0.2161 2.7156
39.103 2.3017 2.0 ( 1 3 0) 19.552 0.2172 2.7298
39.208 2.2958 1.7 ( 2 1 1) 19.604 0.2178 2.7368
40.659 2.2171 6.7 ( 0 2 2) 20.330 0.2255 2.8339
41.064 2.1962 7.0 ( 2 2 0) 20.532 0.2277 2.8609
42.610 2.1200 1.0 ( 1 3 1) 21.305 0.2358 2.9637
44.160 2.0492 0.4 ( 1 2 2) 22.080 0.2440 3.0662
44.444 2.0367 0.2 ( 2 2 1) 22.222 0.2455 3.0850
47.542 1.9110 67.0 ( 0 4 0) 23.771 0.2616 3.2880
47.542 1.9110 67.0 ( 2 0 2) 23.771 0.2616 3.2880
48.925 1.8601 0.7 ( 0 3 2) 24.463 0.2688 3.3778
49.100 1.8539 1.1 ( 2 1 2) 24.550 0.2697 3.3892
51.986 1.7576 0.4 ( 1 3 2) 25.993 0.2845 3.5749
52.238 1.7497 0.2 ( 2 3 1) 26.119 0.2858 3.5910
52.489 1.7419 0.4 ( 3 1 0) 26.244 0.2870 3.6070
53.242 1.7190 1.2 ( 1 0 3) 26.621 0.2909 3.6551
53.572 1.7092 2.9 ( 1 4 1) 26.786 0.2925 3.6761
53.572 1.7092 2.9 ( 2 2 2) 26.786 0.2925 3.6761
53.901 1.6996 0.6 ( 3 0 1) 26.950 0.2942 3.6969
54.682 1.6771 2.5 ( 1 1 3) 27.341 0.2981 3.7464
55.328 1.6591 0.4 ( 3 1 1) 27.664 0.3014 3.7872
58.856 1.5677 12.5 ( 1 2 3) 29.428 0.3189 4.0078
59.011 1.5640 13.7 ( 0 4 2) 29.505 0.3197 4.0174
59.319 1.5566 8.7 ( 2 4 0) 29.660 0.3212 4.0365
59.473 1.5530 18.1 ( 3 2 1) 29.736 0.3220 4.0460
60.511 1.5288 0.3 ( 2 3 2) 30.255 0.3271 4.1100
61.651 1.5032 0.1 ( 2 0 3) 30.825 0.3326 4.1798
61.726 1.5015 0.1 ( 1 4 2) 30.863 0.3330 4.1845
61.952 1.4966 0.1 ( 2 4 1) 30.976 0.3341 4.1983
62.027 1.4950 0.1 ( 3 0 2) 31.013 0.3344 4.2028
62.965 1.4750 0.1 ( 2 1 3) 31.482 0.3390 4.2599
63.188 1.4703 0.3 ( 1 5 0) 31.594 0.3401 4.2735
63.336 1.4672 0.2 ( 3 1 2) 31.668 0.3408 4.2824
63.485 1.4641 0.1 ( 3 3 0) 31.742 0.3415 4.2914
65.440 1.4250 1.0 ( 1 3 3) 32.720 0.3509 4.4092
66.021 1.4139 0.1 ( 3 3 1) 33.011 0.3536 4.4439
66.821 1.3989 0.1 ( 2 2 3) 33.411 0.3574 4.4916
67.181 1.3923 0.1 ( 3 2 2) 33.590 0.3591 4.5129
68.940 1.3610 4.1 ( 0 0 4) 34.470 0.3674 4.6167
69.507 1.3513 16.6 ( 2 4 2) 34.754 0.3700 4.6499
70.071 1.3418 4.4 ( 4 0 0) 35.036 0.3726 4.6828
70.604 1.3329 0.1 ( 0 5 2) 35.302 0.3751 4.7139
71.449 1.3192 0.1 ( 1 0 4) 35.725 0.3790 4.7628
72.494 1.3028 0.1 ( 4 0 1) 36.247 0.3838 4.8230
72.673 1.3000 0.1 ( 1 1 4) 36.336 0.3846 4.8332
73.089 1.2936 0.5 ( 1 5 2) 36.544 0.3865 4.8571
73.365 1.2894 0.5 ( 3 3 2) 36.682 0.3878 4.8728
73.365 1.2894 0.5 ( 2 5 1) 36.682 0.3878 4.8728
73.710 1.2843 0.2 ( 4 1 1) 36.855 0.3893 4.8925
73.853 1.2821 0.4 ( 0 2 4) 36.927 0.3900 4.9007
74.129 1.2780 0.6 ( 1 4 3) 37.064 0.3912 4.9163
74.404 1.2740 0.3 ( 0 6 0) 37.202 0.3925 4.9319
74.404 1.2740 0.3 ( 3 0 3) 37.202 0.3925 4.9319
74.679 1.2700 0.3 ( 3 4 1) 37.339 0.3937 4.9475
74.953 1.2660 0.2 ( 4 2 0) 37.476 0.3949 4.9630
75.608 1.2566 0.5 ( 3 1 3) 37.804 0.3979 4.9999
76.296 1.2470 0.1 ( 1 2 4) 38.148 0.4010 5.0386
77.317 1.2331 0.1 ( 4 2 1) 38.658 0.4055 5.0955
78.781 1.2138 1.7 ( 2 0 4) 39.390 0.4119 5.1765
79.187 1.2086 7.8 ( 3 2 3) 39.594 0.4137 5.1988
79.187 1.2086 7.8 ( 1 6 1) 39.594 0.4137 5.1988
79.590 1.2035 2.1 ( 4 0 2) 39.795 0.4155 5.2208
79.831 1.2004 1.2 ( 0 3 4) 39.916 0.4165 5.2340
79.965 1.1988 0.5 ( 2 1 4) 39.982 0.4171 5.2413
80.369 1.1938 0.2 ( 2 5 2) 40.184 0.4188 5.2633
80.772 1.1888 0.1 ( 4 1 2) 40.386 0.4206 5.2852
81.380 1.1815 0.1 ( 2 4 3) 40.690 0.4232 5.3181
81.715 1.1775 0.1 ( 3 4 2) 40.857 0.4246 5.3361
82.221 1.1715 0.1 ( 1 3 4) 41.110 0.4268 5.3633
83.022 1.1622 0.2 ( 3 5 0) 41.511 0.4302 5.4062
83.222 1.1599 0.1 ( 4 3 1) 41.611 0.4311 5.4168
83.494 1.1568 0.2 ( 2 2 4) 41.747 0.4322 5.4313
83.761 1.1538 0.2 ( 0 6 2) 41.881 0.4333 5.4455
84.027 1.1509 0.2 ( 2 6 0) 42.014 0.4345 5.4596
84.293 1.1479 0.3 ( 4 2 2) 42.146 0.4356 5.4736
84.797 1.1424 0.5 ( 1 5 3) 42.398 0.4377 5.5001
85.063 1.1395 0.7 ( 3 3 3) 42.531 0.4388 5.5141
85.329 1.1366 0.4 ( 3 5 1) 42.665 0.4399 5.5281
86.130 1.1281 0.1 ( 1 6 2) 43.065 0.4432 5.5699
86.329 1.1260 0.1 ( 2 6 1) 43.165 0.4441 5.5802
88.030 1.1086 2.7 ( 0 4 4) 44.015 0.4510 5.6679
89.090 1.0981 3.0 ( 4 4 0) 44.545 0.4553 5.7219
89.325 1.0958 1.8 ( 2 3 4) 44.663 0.4563 5.7338 |
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