夜雨聆风
科研小记 | XRD标准卡片 PDF#01-075-1539和PDF#00-041-1246
PDF#01-075-1539(RDB):质标=定胞(I);d=计算值;I=计算值
Molybdenite-2H(Molybdenum Sulfide)
Mo S2
射线=CuKa1 波长=1.5406 滤波法=
校准= 2θ=14.125-149.448 I/Ic(K值)=8.89
文献: Hassel, O.
Z. Kristallogr., Kristallgeom., Kristallphys., Kristallchem., v61 p92(1925)
六方晶系-单晶衍射,P63/mmc(194) Z=2
晶胞: 3.14×3.14×12.53 <90.0×90.0x120.0> P.S=hP6.00
密度(计算)=4.968 密度(测量)= 分子量=160.06 体积=106.99 F(30)=999.9(0.0000,30/0)
文献: 出处同上
强峰线: 6.27/X 2.28/5 1.84/2 2.72/2 1.57/1 2.49/1 2.66/1 1.57/1
ANX: AX2.
Analysis: Mo1 S2.
Formula from original source: Mo S2.
ICSD Collection Code: 31067.
Calculated Pattern Original Remarks: Other possible space groups: P6-2C or P63/M or P3221.
Origin shifted by 1/3 2/3 1/4, cf.
49801.
Minor Warning: No e.s.d reported/abstracted on the cell dimension.
No R factors reported/abstracted.
Wyckoff Sequence: f c(P63/MMC).
Unit Cell Data Source: Single Crystal.
2θ d(埃) I(f) ( h k l) θ 1/(2d) 2π/d n^2
14.125 6.2650 100.0 ( 0 0 2) 7.063 0.0798 1.0029
28.471 3.1325 1.1 ( 0 0 4) 14.235 0.1596 2.0058
32.911 2.7193 20.8 ( 1 0 0) 16.455 0.1839 2.3106
33.699 2.6575 10.1 ( 1 0 1) 16.850 0.1881 2.3644
35.974 2.4945 10.7 ( 1 0 2) 17.987 0.2004 2.5188
39.512 2.2789 52.8 ( 1 0 3) 19.756 0.2194 2.7571
43.290 2.0883 3.9 ( 0 0 6) 21.645 0.2394 3.0087
44.063 2.0535 0.6 ( 1 0 4) 22.031 0.2435 3.0597
49.417 1.8428 23.9 ( 1 0 5) 24.708 0.2713 3.4095
55.430 1.6563 2.4 ( 1 0 6) 27.715 0.3019 3.7936
58.764 1.5700 10.8 ( 1 1 0) 29.382 0.3185 4.0020
58.919 1.5663 9.2 ( 0 0 8) 29.460 0.3192 4.0116
60.770 1.5229 6.9 ( 1 1 2) 30.385 0.3283 4.1258
62.021 1.4952 1.4 ( 1 0 7) 31.011 0.3344 4.2024
66.570 1.4036 0.6 ( 1 1 4) 33.285 0.3562 4.4765
69.018 1.3597 1.7 ( 2 0 0) 34.509 0.3677 4.6211
69.160 1.3572 3.3 ( 1 0 8) 34.580 0.3684 4.6295
69.481 1.3517 1.1 ( 2 0 1) 34.741 0.3699 4.6483
70.862 1.3287 1.0 ( 2 0 2) 35.431 0.3763 4.7287
73.139 1.2929 5.5 ( 2 0 3) 36.570 0.3867 4.8598
75.732 1.2549 3.0 ( 1 1 6) 37.866 0.3984 5.0068
75.869 1.2530 1.7 (0,0,10) 37.935 0.3990 5.0145
76.282 1.2472 0.1 ( 2 0 4) 38.141 0.4009 5.0377
76.863 1.2393 0.6 ( 1 0 9) 38.432 0.4035 5.0702
80.264 1.1951 3.9 ( 2 0 5) 40.132 0.4184 5.2575
85.068 1.1394 0.5 ( 2 0 6) 42.534 0.4388 5.5143
85.201 1.1380 0.6 (1,0,10) 42.601 0.4394 5.5213
88.005 1.1088 4.9 ( 1 1 8) 44.003 0.4509 5.6665
90.704 1.0827 0.3 ( 2 0 7) 45.352 0.4618 5.8031
94.305 1.0506 2.3 (1,0,11) 47.153 0.4759 5.9803
95.073 1.0442 0.1 (0,0,12) 47.537 0.4788 6.0174
97.086 1.0278 1.0 ( 2 1 0) 48.543 0.4865 6.1132
97.220 1.0268 1.1 ( 2 0 8) 48.610 0.4870 6.1195
97.523 1.0244 1.1 ( 2 1 1) 48.761 0.4881 6.1337
98.835 1.0143 0.6 ( 2 1 2) 49.418 0.4930 6.1949
101.034 0.9980 3.9 ( 2 1 3) 50.517 0.5010 6.2956
103.727 0.9793 1.1 (1,1,10) 51.864 0.5105 6.4157
104.141 0.9766 0.6 ( 2 1 4) 52.070 0.5120 6.4339
104.414 0.9748 0.1 (1,0,12) 52.207 0.5129 6.4458
104.725 0.9727 0.2 ( 2 0 9) 52.362 0.5140 6.4593
108.200 0.9509 3.4 ( 2 1 5) 54.100 0.5258 6.6074
113.296 0.9222 0.5 ( 2 1 6) 56.648 0.5422 6.8135
113.440 0.9214 0.3 (2,0,10) 56.720 0.5426 6.8191
115.969 0.9085 1.6 (1,0,13) 57.985 0.5504 6.9162
116.380 0.9064 1.9 ( 3 0 0) 58.190 0.5516 6.9317
116.865 0.9041 0.7 ( 3 0 1) 58.432 0.5531 6.9498
118.331 0.8971 0.9 ( 3 0 2) 59.165 0.5574 7.0039
118.783 0.8950 0.6 (0,0,14) 59.391 0.5587 7.0203
119.587 0.8913 0.4 ( 2 1 7) 59.793 0.5610 7.0493
123.815 0.8732 1.4 (2,0,11) 61.908 0.5726 7.1959
124.421 0.8707 0.8 ( 3 0 4) 62.210 0.5742 7.2161
124.742 0.8694 0.1 (1,1,12) 62.371 0.5751 7.2267
127.381 0.8593 1.2 ( 2 1 8) 63.691 0.5819 7.3119
129.939 0.8501 0.2 (1,0,14) 64.969 0.5881 7.3908
135.761 0.8315 0.8 ( 3 0 6) 67.881 0.6013 7.5565
136.917 0.8281 0.1 (2,0,12) 68.458 0.6038 7.5871
137.359 0.8269 0.3 ( 2 1 9) 68.680 0.6047 7.5986
149.448 0.7985 0.2 (1,0,15) 74.724 0.6262 7.8687
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PDF#00-041-1246(RDB):质标=计算(C);d=计算值;I=计算值
Iodine Plutonium
Pu I3
射线=CuKa1 波长=1.5405098 滤波法=
校准= 2θ=12.611-173.516 I/Ic(K值)=
文献: Roof, R., Los Alamos National Laboratory, Albuquerque, New Mexico, USA.
Private Communication
正交晶系-(未知),Cmcm(63) Z=4
晶胞: 4.299×14.028×9.92 <90.0×90.0x90.0> P.S=oC16.00
密度(计算)=6.936 密度(测量)= 分子量=624.71 体积=598.24 F(30)=322(0.0022,43/0)
文献: Zachariasen, W.
Acta Crystallogr., v1 p265(1948)
强峰线: 3.02/X 3.17/7 2.58/5 2.86/5 7.01/4 2.29/3 2.99/3 1.68/3
Additional Patterns: See PDF 01-075-1910.
General Comments: Reflections with intensities <1 have been omitted.
2θ d(埃) I(f) ( h k l) θ 1/(2d) 2π/d n^2
12.611 7.0137 44.0 ( 0 2 0) 6.305 0.0713 0.8958
17.871 4.9593 12.0 ( 0 0 2) 8.935 0.1008 1.2669
21.601 4.1106 2.0 ( 1 1 0) 10.801 0.1216 1.5285
21.931 4.0495 7.0 ( 0 2 2) 10.966 0.1235 1.5516
23.411 3.7967 14.0 ( 1 1 1) 11.706 0.1317 1.6549
26.941 3.3067 10.0 ( 0 4 1) 13.471 0.1512 1.9001
28.172 3.1651 72.0 ( 1 1 2) 14.086 0.1580 1.9852
29.602 3.0153 100.0 ( 1 3 1) 14.801 0.1658 2.0837
29.852 2.9907 30.0 ( 0 2 3) 14.926 0.1672 2.1009
31.212 2.8634 45.0 ( 0 4 2) 15.606 0.1746 2.1943
33.562 2.6680 11.0 ( 1 3 2) 16.781 0.1874 2.3550
34.792 2.5765 47.0 ( 1 1 3) 17.396 0.1941 2.4387
36.192 2.4800 18.0 ( 0 0 4) 18.096 0.2016 2.5336
38.472 2.3381 8.0 ( 0 2 4) 19.236 0.2139 2.6874
39.382 2.2861 31.0 ( 1 3 3) 19.691 0.2187 2.7484
39.572 2.2756 2.0 ( 0 6 1) 19.786 0.2197 2.7612
42.002 2.1493 23.0 ( 2 0 0) 21.001 0.2326 2.9233
42.542 2.1233 6.0 ( 1 1 4) 21.271 0.2355 2.9592
42.722 2.1148 24.0 ( 0 6 2) 21.361 0.2364 2.9711
44.022 2.0553 4.0 ( 2 2 0) 22.011 0.2433 3.0571
44.723 2.0247 2.0 ( 0 4 4) 22.361 0.2469 3.1032
45.982 1.9721 2.0 ( 2 0 2) 22.991 0.2535 3.1860
46.483 1.9521 2.0 ( 1 3 4) 23.241 0.2561 3.2187
47.593 1.9091 3.0 ( 0 2 5) 23.796 0.2619 3.2912
47.873 1.8986 2.0 ( 2 2 2) 23.936 0.2634 3.3094
50.183 1.8165 11.0 ( 1 7 0) 25.091 0.2753 3.4590
50.613 1.8020 3.0 ( 2 4 1) 25.306 0.2775 3.4867
51.073 1.7869 7.0 ( 1 1 5) 25.536 0.2798 3.5163
52.113 1.7536 3.0 ( 0 8 0) 26.057 0.2851 3.5830
52.373 1.7455 12.0 ( 2 2 3) 26.186 0.2864 3.5996
52.983 1.7269 4.0 ( 0 4 5) 26.491 0.2895 3.6385
53.243 1.7191 19.0 ( 2 4 2) 26.621 0.2909 3.6550
53.693 1.7057 1.0 ( 1 5 4) 26.847 0.2931 3.6837
53.843 1.7013 5.0 ( 0 6 4) 26.921 0.2939 3.6932
54.543 1.6811 25.0 ( 1 3 5) 27.272 0.2974 3.7375
55.533 1.6535 5.0 ( 0 0 6) 27.767 0.3024 3.8000
56.623 1.6242 10.0 ( 2 0 4) 28.312 0.3078 3.8685
57.193 1.6093 1.0 ( 0 2 6) 28.597 0.3107 3.9042
57.873 1.5920 7.0 ( 1 7 3) 28.937 0.3141 3.9466
58.263 1.5823 4.0 ( 2 2 4) 29.132 0.3160 3.9709
59.073 1.5625 1.0 ( 2 6 1) 29.537 0.3200 4.0212
61.084 1.5158 11.0 ( 1 5 5) 30.542 0.3299 4.1450
61.224 1.5127 3.0 ( 0 6 5) 30.612 0.3305 4.1536
61.454 1.5076 16.0 ( 2 6 2) 30.727 0.3317 4.1677
63.013 1.4740 1.0 ( 2 4 4) 31.507 0.3392 4.2628
63.424 1.4654 4.0 ( 1 3 6) 31.712 0.3412 4.2876
64.194 1.4497 4.0 ( 1 9 1) 32.097 0.3449 4.3342
65.324 1.4273 2.0 ( 2 2 5) 32.662 0.3503 4.4021
66.614 1.4028 3.0 (0,10,0) 33.307 0.3564 4.4791
67.354 1.3891 3.0 ( 0 2 7) 33.677 0.3599 4.5231
68.414 1.3702 5.0 ( 3 1 2) 34.207 0.3649 4.5857
69.074 1.3587 2.0 ( 2 8 0) 34.537 0.3680 4.6244
69.164 1.3571 8.0 ( 3 3 1) 34.582 0.3684 4.6297
69.584 1.3500 3.0 ( 0 6 6) 34.792 0.3704 4.6543
69.804 1.3463 3.0 ( 2 4 5) 34.902 0.3714 4.6671
70.194 1.3397 22.0 ( 1 1 7) 35.097 0.3732 4.6899
70.544 1.3339 5.0 ( 2 6 4) 35.272 0.3748 4.7102
71.364 1.3206 1.0 ( 3 3 2) 35.682 0.3786 4.7578
71.784 1.3139 1.0 ( 0 4 7) 35.892 0.3805 4.7821
72.004 1.3104 5.0 ( 2 0 6) 36.002 0.3816 4.7947
72.084 1.3092 5.0 ( 3 1 3) 36.042 0.3819 4.7993
73.104 1.2934 3.0 ( 1 3 7) 36.552 0.3866 4.8578
73.444 1.2883 1.0 ( 2 2 6) 36.722 0.3881 4.8773
74.975 1.2657 4.0 ( 3 3 3) 37.487 0.3950 4.9642
77.025 1.2371 3.0 ( 2 6 5) 38.512 0.4042 5.0791
78.105 1.2226 3.0 ( 1 7 6) 39.052 0.4090 5.1391
78.225 1.2211 2.0 ( 0 2 8) 39.113 0.4095 5.1457
80.545 1.1916 1.0 ( 2 8 4) 40.273 0.4196 5.2728
80.915 1.1871 3.0 ( 1 1 8) 40.457 0.4212 5.2928
81.945 1.1748 4.0 (2,10,0) 40.973 0.4256 5.3484
82.435 1.1690 3.0 ( 0 4 8) 41.217 0.4277 5.3747
82.635 1.1667 4.0 ( 2 2 7) 41.318 0.4286 5.3854
82.725 1.1657 2.0 ( 3 7 0) 41.363 0.4289 5.3902
83.416 1.1578 2.0 ( 3 1 5) 41.708 0.4319 5.4270
84.525 1.1454 1.0 (0,10,5) 42.263 0.4365 5.4857
84.726 1.1432 3.0 ( 2 6 6) 42.363 0.4374 5.4963
85.215 1.1379 2.0 (0,12,2) 42.608 0.4394 5.5220
86.195 1.1274 7.0 ( 3 3 5) 43.098 0.4435 5.5731
86.806 1.1210 1.0 ( 2 4 7) 43.403 0.4460 5.6048
87.165 1.1173 2.0 ( 1 7 7) 43.583 0.4475 5.6233
88.676 1.1022 1.0 ( 0 8 7) 44.338 0.4537 5.7007
88.966 1.0993 2.0 ( 3 7 3) 44.483 0.4548 5.7155
89.366 1.0954 3.0 ( 0 6 8) 44.683 0.4564 5.7358
91.567 1.0748 2.0 ( 4 0 0) 45.783 0.4652 5.8461
91.726 1.0733 4.0 ( 3 5 5) 45.863 0.4658 5.8540
92.126 1.0697 1.0 (0,10,6) 46.063 0.4674 5.8738
93.026 1.0617 3.0 ( 2 2 8) 46.513 0.4709 5.9180
93.806 1.0549 1.0 ( 3 3 6) 46.903 0.4740 5.9561
94.496 1.0490 2.0 ( 3 9 1) 47.248 0.4766 5.9896
95.466 1.0409 7.0 ( 1 3 9) 47.733 0.4803 6.0362
97.187 1.0270 4.0 ( 2 4 8) 48.594 0.4869 6.1179
97.557 1.0241 1.0 ( 1 7 8) 48.779 0.4882 6.1353
98.257 1.0187 6.0 ( 1 9 7) 49.128 0.4908 6.1680
99.206 1.0115 2.0 ( 4 2 3) 49.603 0.4943 6.2121
99.286 1.0109 2.0 (2,10,5) 49.643 0.4946 6.2157
99.908 1.0062 4.0 ( 4 4 2) 49.954 0.4969 6.2443
99.988 1.0056 3.0 (2,12,2) 49.994 0.4972 6.2479
100.068 1.0051 10.0 ( 3 1 7) 50.034 0.4975 6.2516
101.057 0.9979 1.0 ( 1 5 9) 50.529 0.5011 6.2966
101.887 0.9920 2.0 (0,0,10) 50.944 0.5040 6.3340
102.727 0.9861 2.0 ( 4 0 4) 51.364 0.5070 6.3715
102.888 0.9850 2.0 ( 3 3 7) 51.444 0.5076 6.3786
103.298 0.9822 2.0 (0,2,10) 51.649 0.5090 6.3968
103.518 0.9808 2.0 ( 2 8 7) 51.759 0.5098 6.4065
104.148 0.9765 1.0 ( 4 2 4) 52.074 0.5120 6.4342
104.228 0.9760 4.0 ( 2 6 8) 52.114 0.5123 6.4377
107.018 0.9581 4.0 ( 4 6 2) 53.509 0.5218 6.5577
107.098 0.9576 2.0 (2,10,6) 53.549 0.5221 6.5611
107.908 0.9527 2.0 ( 3 7 6) 53.954 0.5248 6.5952
108.548 0.9488 2.0 (2,12,4) 54.274 0.5270 6.6219
108.928 0.9466 2.0 (1,3,10) 54.464 0.5282 6.6377
109.669 0.9423 1.0 ( 1 7 9) 54.834 0.5306 6.6681
110.839 0.9356 2.0 ( 3 1 8) 55.419 0.5344 6.7158
112.629 0.9257 7.0 (1,11,7) 56.315 0.5401 6.7873
114.409 0.9164 1.0 ( 4 8 0) 57.205 0.5456 6.8567
115.169 0.9125 1.0 ( 4 4 5) 57.585 0.5480 6.8859
115.670 0.9100 2.0 (1,15,1) 57.835 0.5495 6.9049
115.940 0.9086 2.0 ( 4 6 4) 57.970 0.5503 6.9151
117.480 0.9011 2.0 ( 4 0 6) 58.740 0.5549 6.9726
117.570 0.9007 4.0 (2,0,10) 58.785 0.5551 6.9760
117.660 0.9003 2.0 ( 3 7 7) 58.830 0.5554 6.9793
117.990 0.8987 2.0 (1,15,2) 58.995 0.5564 6.9914
119.140 0.8934 3.0 (2,2,10) 59.570 0.5597 7.0332
121.971 0.8808 2.0 (1,1,11) 60.985 0.5676 7.1331
123.091 0.8761 2.0 ( 4 6 5) 61.545 0.5707 7.1715
124.001 0.8724 2.0 (2,4,10) 62.001 0.5731 7.2021
124.441 0.8706 4.0 (1,7,10) 62.221 0.5743 7.2168
125.282 0.8673 4.0 (1,3,11) 62.641 0.5765 7.2445
126.292 0.8634 2.0 (0,8,10) 63.146 0.5791 7.2772
127.512 0.8588 7.0 ( 3 3 9) 63.756 0.5822 7.3160
129.083 0.8531 3.0 (4,10,0) 64.541 0.5861 7.3648
129.803 0.8506 2.0 (0,12,8) 64.901 0.5878 7.3867
129.973 0.8500 3.0 ( 4 2 7) 64.986 0.5882 7.3918
130.183 0.8493 1.0 ( 3 7 8) 65.091 0.5887 7.3981
130.723 0.8475 1.0 (0,16,3) 65.362 0.5900 7.4142
131.093 0.8462 7.0 ( 3 9 7) 65.547 0.5909 7.4252
131.263 0.8456 2.0 ( 5 1 2) 65.632 0.5913 7.4302
132.193 0.8426 4.0 ( 5 3 1) 66.097 0.5934 7.4572
132.384 0.8419 2.0 (1,5,11) 66.192 0.5939 7.4627
132.734 0.8408 3.0 ( 4 6 6) 66.367 0.5947 7.4728
132.834 0.8405 1.0 (2,6,10) 66.417 0.5949 7.4756
134.864 0.8342 2.0 ( 3 5 9) 67.432 0.5994 7.5323
135.625 0.8319 1.0 ( 4 4 7) 67.812 0.6010 7.5529
135.735 0.8316 2.0 (2,12,7) 67.867 0.6013 7.5558
136.045 0.8307 3.0 ( 5 1 3) 68.022 0.6019 7.5641
136.265 0.8300 5.0 (1,15,5) 68.132 0.6024 7.5699
137.455 0.8266 2.0 (0,16,4) 68.728 0.6049 7.6011
140.186 0.8192 3.0 ( 5 3 3) 70.093 0.6103 7.6695
143.188 0.8118 2.0 (2,16,0) 71.594 0.6159 7.7396
143.778 0.8104 2.0 (1,1,12) 71.889 0.6169 7.7527
143.998 0.8099 4.0 (0,10,10) 71.999 0.6173 7.7576
144.969 0.8077 2.0 (1,7,11) 72.484 0.6190 7.7787
145.419 0.8068 4.0 ( 4 2 8) 72.710 0.6198 7.7882
146.410 0.8046 3.0 (0,4,12) 73.205 0.6214 7.8089
146.940 0.8035 3.0 (3,3,10) 73.470 0.6223 7.8197
147.941 0.8015 1.0 ( 4 8 6) 73.970 0.6239 7.8397
148.071 0.8012 7.0 (2,8,10) 74.035 0.6241 7.8423
148.231 0.8009 2.0 ( 3 7 9) 74.116 0.6243 7.8454
148.762 0.7998 2.0 (1,3,12) 74.381 0.6251 7.8556
153.595 0.7912 8.0 ( 4 4 8) 76.798 0.6319 7.9413
153.766 0.7909 7.0 (2,12,8) 76.883 0.6322 7.9440
153.956 0.7906 14.0 (3,11,7) 76.978 0.6324 7.9471
154.256 0.7902 3.0 ( 5 7 0) 77.128 0.6328 7.9519
155.397 0.7884 4.0 (2,16,3) 77.699 0.6342 7.9696
155.898 0.7877 3.0 ( 5 1 5) 77.949 0.6348 7.9771
156.289 0.7871 3.0 (1,17,3) 78.144 0.6353 7.9829
158.731 0.7838 4.0 (4,10,5) 79.366 0.6380 8.0168
160.735 0.7813 9.0 (4,12,2) 80.368 0.6400 8.0419
161.226 0.7808 6.0 (3,15,1) 80.613 0.6404 8.0476
162.088 0.7798 1.0 (1,5,12) 81.044 0.6412 8.0574
162.488 0.7794 10.0 (0,6,12) 81.244 0.6415 8.0618
162.528 0.7793 4.0 (0,18,0) 81.264 0.6416 8.0622
163.952 0.7779 16.0 ( 5 3 5) 81.976 0.6427 8.0770
167.947 0.7746 5.0 (0,16,6) 83.973 0.6455 8.1118
169.415 0.7736 8.0 (3,15,2) 84.707 0.6463 8.1221
173.404 0.7716 2.0 (2,0,12) 86.702 0.6480 8.1433
173.516 0.7715 19.0 (2,16,4) 86.758 0.6481 8.1438
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