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[求助] 求氧化钼的XRD标准谱图

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1楼 2013-03-28 15:29:40

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0709010415: 金币+5, ★★★★★最佳答案 2013-03-29 09:19:12

PDF#75-0912: QM=Calculated(C); d=Calculated; I=Calculated
Molybdite
Mo O3
Radiation=CuKa1 Lambda=1.54060 Filter=
Calibration= 2T=12.690-88.408 I/Ic(RIR)=3.98
Ref: Calculated from ICSD using POWD-12++ (1997)

Orthorhombic - (Unknown),  Pbnm (62) Z=4 mp=
CELL: 3.92 x 13.94 x 3.66 <90.0 x 90.0 x 90.0> P.S=oP16 (Mo O3)
Density(c)=4.779 Density(m)=7.71A Mwt=143.94 Vol=200.00 F(30)=421.8(.0020,35/0)
Ref: Wooster, N.
Z. Kristallogr., Kristallgeom., Kristallphys., Kristallchem., v80 p504 (1931)
Strong Lines: 3.24/X 3.77/8 6.97/4 3.49/4 2.32/3 3.42/3 2.63/3 2.27/2 1.83/2 2.52/1
FIZ=030258: No R value given.
At least one TF missing.
See PDF 00-035-0609.
Calc.
density unusual but tolerable.
The crystal structure of Molybdenum Trioxide Mo O3 c4 (PBNM) AX3
2-Theta d(?) I(v) ( h k l ) Theta 1/(2d) 2pi/d n^2
12.690 6.9700 19.9 ( 0 2 0) 6.345 0.0717 0.9015
23.556 3.7736 71.9 ( 1 1 0) 11.778 0.1325 1.6650
25.539 3.4850 37.0 ( 0 4 0) 12.769 0.1435 1.8029
26.058 3.4167 26.0 ( 1 2 0) 13.029 0.1463 1.8390
27.503 3.2404 100.0 ( 0 2 1) 13.751 0.1543 1.9390
29.794 2.9962 2.3 ( 1 3 0) 14.897 0.1669 2.0970
33.468 2.6752 12.8 ( 1 0 1) 16.734 0.1869 2.3487
34.098 2.6273 33.8 ( 1 1 1) 17.049 0.1903 2.3915
34.404 2.6045 8.8 ( 1 4 0) 17.202 0.1920 2.4124
35.540 2.5239 19.0 ( 0 4 1) 17.770 0.1981 2.4895
38.725 2.3233 45.2 ( 0 6 0) 19.362 0.2152 2.7044
38.810 2.3184 40.7 ( 1 3 1) 19.405 0.2157 2.7101
39.636 2.2720 30.9 ( 1 5 0) 19.818 0.2201 2.7655
42.567 2.1221 4.7 ( 1 4 1) 21.284 0.2356 2.9609
45.337 1.9987 1.5 ( 1 6 0) 22.668 0.2502 3.1437
46.245 1.9615 21.5 ( 2 0 0) 23.123 0.2549 3.2033
46.245 1.9615 21.5 ( 0 6 1) 23.123 0.2549 3.2033
46.765 1.9409 20.2 ( 2 1 0) 23.382 0.2576 3.2372
48.189 1.8868 0.7 ( 2 2 0) 24.094 0.2650 3.3300
49.785 1.8300 29.0 ( 0 0 2) 24.893 0.2732 3.4334
50.495 1.8059 24.8 ( 2 3 0) 25.248 0.2769 3.4792
51.424 1.7755 4.2 ( 1 7 0) 25.712 0.2816 3.5389
51.594 1.7700 4.2 ( 0 2 2) 25.797 0.2825 3.5498
52.095 1.7542 7.0 ( 1 6 1) 26.048 0.2850 3.5819
52.470 1.7425 1.1 ( 0 8 0) 26.235 0.2869 3.6058
53.387 1.7147 22.7 ( 2 1 1) 26.693 0.2916 3.6643
54.684 1.6771 8.9 ( 2 2 1) 27.342 0.2981 3.7465
55.783 1.6466 20.1 ( 1 1 2) 27.892 0.3037 3.8159
56.773 1.6202 15.0 ( 0 4 2) 28.387 0.3086 3.8780
56.773 1.6202 15.0 ( 2 3 1) 28.387 0.3086 3.8780
57.043 1.6132 9.6 ( 1 2 2) 28.522 0.3099 3.8949
57.423 1.6034 2.4 ( 2 5 0) 28.711 0.3118 3.9186
57.658 1.5974 24.7 ( 1 7 1) 28.829 0.3130 3.9333
57.863 1.5923 15.1 ( 1 8 0) 28.931 0.3140 3.9461
58.628 1.5733 19.6 ( 0 8 1) 29.314 0.3178 3.9937
59.105 1.5617 1.5 ( 1 3 2) 29.552 0.3202 4.0232
59.681 1.5480 2.3 ( 2 4 1) 29.841 0.3230 4.0589
61.884 1.4981 7.4 ( 1 4 2) 30.942 0.3338 4.1941
61.884 1.4981 7.4 ( 2 6 0) 30.942 0.3338 4.1941
63.266 1.4687 24.3 ( 2 5 1) 31.633 0.3404 4.2781
63.681 1.4601 2.2 ( 1 8 1) 31.841 0.3424 4.3033
64.650 1.4405 4.5 ( 1 9 0) 32.325 0.3471 4.3617
64.798 1.4376 20.1 ( 0 6 2) 32.399 0.3478 4.3706
65.433 1.4252 16.4 ( 1 5 2) 32.716 0.3508 4.4087
66.929 1.3969 13.0 ( 2 7 0) 33.464 0.3579 4.4979
67.087 1.3940 10.9 ( 0 10 0) 33.543 0.3587 4.5073
67.500 1.3865 2.6 ( 2 6 1) 33.750 0.3606 4.5318
69.599 1.3497 1.0 ( 1 6 2) 34.799 0.3705 4.6552
70.150 1.3404 2.2 ( 1 9 1) 35.075 0.3730 4.6874
70.321 1.3376 5.1 ( 2 0 2) 35.160 0.3738 4.6974
70.692 1.3315 11.0 ( 2 1 2) 35.346 0.3755 4.7189
71.800 1.3136 0.5 ( 1 10 0) 35.900 0.3806 4.7831
71.800 1.3136 0.5 ( 2 2 2) 35.900 0.3806 4.7831
72.345 1.3051 1.2 ( 2 7 1) 36.172 0.3831 4.8144
72.526 1.3023 0.7 ( 3 1 0) 36.263 0.3839 4.8248
72.526 1.3023 0.7 ( 2 8 0) 36.263 0.3839 4.8248
73.632 1.2854 17.9 ( 2 3 2) 36.816 0.3890 4.8881
74.383 1.2743 2.5 ( 1 7 2) 37.192 0.3924 4.9308
75.237 1.2619 0.8 ( 0 8 2) 37.618 0.3962 4.9790
75.521 1.2579 0.3 ( 3 3 0) 37.761 0.3975 4.9951
76.169 1.2488 2.3 ( 2 4 2) 38.085 0.4004 5.0315
77.084 1.2362 2.6 ( 1 10 1) 38.542 0.4045 5.0825
77.503 1.2306 6.1 ( 3 0 1) 38.751 0.4063 5.1058
77.778 1.2269 5.8 ( 2 8 1) 38.889 0.4075 5.1211
78.038 1.2235 5.0 ( 3 4 0) 39.019 0.4087 5.1355
78.669 1.2152 2.9 ( 2 9 0) 39.335 0.4114 5.1703
78.932 1.2119 1.6 ( 3 2 1) 39.466 0.4126 5.1848
79.404 1.2058 4.0 ( 2 5 2) 39.702 0.4147 5.2107
79.404 1.2058 4.0 ( 1 11 0) 39.702 0.4147 5.2107
79.729 1.2017 8.9 ( 1 8 2) 39.865 0.4161 5.2285
79.729 1.2017 8.9 ( 0 2 3) 39.865 0.4161 5.2285
80.710 1.1896 0.3 ( 3 3 1) 40.355 0.4203 5.2819
81.239 1.1832 0.3 ( 3 5 0) 40.619 0.4226 5.3105
82.790 1.1649 1.4 ( 1 0 3) 41.395 0.4292 5.3938
83.183 1.1604 7.0 ( 1 1 3) 41.592 0.4309 5.4148
83.183 1.1604 7.0 ( 3 4 1) 41.592 0.4309 5.4148
83.286 1.1592 5.6 ( 2 6 2) 41.643 0.4313 5.4202
83.807 1.1533 8.7 ( 2 9 1) 41.904 0.4335 5.4479
84.199 1.1489 1.4 ( 1 2 3) 42.100 0.4352 5.4686
84.532 1.1453 2.0 ( 1 11 1) 42.266 0.4366 5.4862
85.116 1.1389 1.1 ( 3 6 0) 42.558 0.4390 5.5169
85.386 1.1360 1.7 ( 2 10 0) 42.693 0.4401 5.5310
85.769 1.1319 3.1 ( 1 9 2) 42.884 0.4417 5.5510
85.955 1.1299 3.7 ( 1 3 3) 42.978 0.4425 5.5607
87.511 1.1138 1.2 ( 1 12 0) 43.756 0.4489 5.6413
87.849 1.1104 12.0 ( 2 7 2) 43.924 0.4503 5.6586
87.994 1.1089 7.0 ( 0 10 2) 43.997 0.4509 5.6660
88.163 1.1072 12.0 ( 0 12 1) 44.082 0.4516 5.6747
88.408 1.1048 4.7 ( 1 4 3) 44.204 0.4526 5.6872

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