Institute of Experimental Mineralogy
Russian Academy of Sciences
-------------------------------------------------
142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
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*** W W W - X R A Y P O L ***
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BAUMHAUERITE
1, DF
Pb(11.6)As(15.7)Ag(0.6)S(36)
Triclinic P 1 Z = 1
P1
26 .8 .1993
Ref.Str.:
Engel P., Nowacki W. (1969)
* Z. Kristallogr., Bd. 129, 178-202
Reserv:
D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 22.8 alpha = 90.05
b = 8.357 beta = 97.27
c = 7.894 gamma = 89.9
Unit cell volume (cub. angs.) = 1492.03
Molar volume ( cub.cm/mol.) = 898.7
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.9972 0.0123 0.0021 2.2 Pb = 1.00
2 0.9883 0.5137 0.9922 2.75 Pb = 1.00
3 0.1499 0.4963 0.7096 2.28 Pb = 1.00
4 0.1957 0.725 0.2128 2.36 Pb = 0.62, Pb = 0.0
5 0.3199 0.2401 0.91 1.97 Pb = 1.00
6 0.4676 0.2639 0.6355 2.92 Pb = 1.00
7 0.4669 0.7593 0.6177 2.09 Pb = 1.00
8 0.5726 0.2587 0.1639 2.85 Pb = 1.00
9 0.5715 0.764 0.1617 2.21 Pb = 1.00
10 0.7134 0.2813 0.5598 1.96 Pb = 1.00
11 0.8914 0.0179 0.4473 2.66 Pb = 1.00
12 0.8967 0.526 0.4738 2.95 Pb = 1.00
13 0.0613 0.2003 0.4575 1.3 As = 1.00
14 0.0487 0.7539 0.4299 1.35 As = 1.00
15 0.165 0.2582 0.1691 1.89 As = 1.00
16 0.1744 0.6931 0.1624 1.99 As = 0.4 , As = 0.0
17 0.1587 0.9646 0.8231 1.97 As = 0.4 , As = 0.0
18 0.1561 0.9866 0.7661 2.42 As = 0.9 , As = 0.0
19 0.2899 0.7503 0.8808 1.51 As = 0.5 , As = 0.0
20 0.3 0.7149 0.8419 1.86 As = 0.4 , As = 0.0
21 0.3054 0.0131 0.4744 1.24 As = 1.00
22 0.2906 0.4308 0.467 1.7 As = 1.00
23 0.4061 0.9418 0.1675 1.24 As = 1.00
24 0.4172 0.5023 0.1923 1.2 As = 1.00
25 0.616 0.0132 0.7586 1.28 As = 1.00
26 0.6268 0.5646 0.7511 1.31 As = 1.00
27 0.7432 0.7626 0.5064 1.4 As = 1.00
28 0.7403 0.0638 0.1417 2.21 As = 1.00
29 0.7253 0.4981 0.1239 1.39 As = 1.00
30 0.8499 0.2702 0.8751 1.37 As = 1.00
31 0.8389 0.7985 0.8798 1.9 As = 1.00
32 0.0287 0.9751 0.5918 1.5 S = 1.00
33 0.0225 0.5614 0.5913 1.57 S = 1.00
34 0.1199 0.0534 0.301 1.9 S = 1.00
35 0.1215 0.4745 0.2747 1.88 S = 1.00
36 0.1088 0.2352 0.9182 2.89 S = 1.00
37 0.1084 0.7661 0.9426 2.17 S = 1.00
38 0.2344 0.2671 0.6029 1.17 S = 1.00
39 0.2288 0.7521 0.6236 2.33 S = 1.00
40 0.2421 0.9725 0.0087 2.1 S = 1.00
41 0.2453 0.5313 0.006 2.6 S = 1.00
42 0.3456 0.2312 0.346 1.83 S = 1.00
43 0.3503 0.8036 0.3352 1.77 S = 1.00
44 0.3707 0.0059 0.7141 1.48 S = 1.00
45 0.3605 0.4975 0.6864 1.89 S = 1.00
46 0.4436 0.3057 0.0275 1.47 S = 1.00
47 0.4393 0.7211 0.0298 1.58 S = 1.00
48 0.4862 0.9902 0.3512 1.4 S = 1.00
49 0.4978 0.5062 0.387 1.41 S = 1.00
50 0.5352 0.0053 0.8973 1.81 S = 1.00
51 0.5458 0.5213 0.8741 1.58 S = 1.00
52 0.5865 0.2069 0.5748 1.37 S = 1.00
53 0.5939 0.7899 0.5833 1.53 S = 1.00
54 0.6658 0.0206 0.2944 1.57 S = 1.00
55 0.6599 0.5021 0.317 1.5 S = 1.00
56 0.6855 0.2885 0.9603 1.83 S = 1.00
57 0.6812 0.7102 0.9581 1.53 S = 1.00
58 0.7876 0.9641 0.6814 1.69 S = 1.00
59 0.79 0.5583 0.6594 1.68 S = 1.00
60 0.7946 0.2346 0.323 1.41 S = 1.00
61 0.8025 0.7817 0.2972 2.23 S = 1.00
62 0.8749 0.0403 0.0388 1.34 S = 1.00
63 0.8745 0.4681 0.0541 1.74 S = 1.00
64 0.9292 0.266 0.7292 1.66 S = 1.00
65 0.923 0.7688 0.7564 1.14 S = 1.00
66 0.9809 0.2439 0.2734 1.46 S = 1.00
67 0.9668 0.7636 0.2366 1.82 S = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.9972 0.0123 0.0021
2 2 0.9883 0.5137 0.9922
3 3 0.1499 0.4963 0.7096
4 4 0.1957 0.725 0.2128
5 5 0.3199 0.2401 0.91
6 6 0.4676 0.2639 0.6355
7 7 0.4669 0.7593 0.6177
8 8 0.5726 0.2587 0.1639
9 9 0.5715 0.764 0.1617
10 10 0.7134 0.2813 0.5598
11 11 0.8914 0.0179 0.4473
12 12 0.8967 0.526 0.4738
13 13 0.0613 0.2003 0.4575
14 14 0.0487 0.7539 0.4299
15 15 0.165 0.2582 0.1691
16 16 0.1744 0.6931 0.1624
17 17 0.1587 0.9646 0.8231
18 18 0.1561 0.9866 0.7661
19 19 0.2899 0.7503 0.8808
20 20 0.3 0.7149 0.8419
21 21 0.3054 0.0131 0.4744
22 22 0.2906 0.4308 0.467
23 23 0.4061 0.9418 0.1675
24 24 0.4172 0.5023 0.1923
25 25 0.616 0.0132 0.7586
26 26 0.6268 0.5646 0.7511
27 27 0.7432 0.7626 0.5064
28 28 0.7403 0.0638 0.1417
29 29 0.7253 0.4981 0.1239
30 30 0.8499 0.2702 0.8751
31 31 0.8389 0.7985 0.8798
32 32 0.0287 0.9751 0.5918
33 33 0.0225 0.5614 0.5913
34 34 0.1199 0.0534 0.301
35 35 0.1215 0.4745 0.2747
36 36 0.1088 0.2352 0.9182
37 37 0.1084 0.7661 0.9426
38 38 0.2344 0.2671 0.6029
39 39 0.2288 0.7521 0.6236
40 40 0.2421 0.9725 0.0087
41 41 0.2453 0.5313 0.006
42 42 0.3456 0.2312 0.346
43 43 0.3503 0.8036 0.3352
44 44 0.3707 0.0059 0.7141
45 45 0.3605 0.4975 0.6864
46 46 0.4436 0.3057 0.0275
47 47 0.4393 0.7211 0.0298
48 48 0.4862 0.9902 0.3512
49 49 0.4978 0.5062 0.387
50 50 0.5352 0.0053 0.8973
51 51 0.5458 0.5213 0.8741
52 52 0.5865 0.2069 0.5748
53 53 0.5939 0.7899 0.5833
54 54 0.6658 0.0206 0.2944
55 55 0.6599 0.5021 0.317
56 56 0.6855 0.2885 0.9603
57 57 0.6812 0.7102 0.9581
58 58 0.7876 0.9641 0.6814
59 59 0.79 0.5583 0.6594
60 60 0.7946 0.2346 0.323
61 61 0.8025 0.7817 0.2972
62 62 0.8749 0.0403 0.0388
63 63 0.8745 0.4681 0.0541
64 64 0.9292 0.266 0.7292
65 65 0.923 0.7688 0.7564
66 66 0.9809 0.2439 0.2734
67 67 0.9668 0.7636 0.2366
X-ray density (g/cm cub.) = 5.35
MU (1/cm) = 851.279 Mass attenuation coefficient (cm**2/g) = 159.22
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Pb 3.696 9
3.4189 32
3.4414 34
3.2906 36
3.3412 37
2.8489 62
3.2697 64
3.1527 65
2.9432 66
2.9263 67
2 Pb 3.696 8
3.3779 33
3.5479 35
3.5205 37
2.7278 63
3.1153 64
3.0856 65
3.1851 66
2.9245 67
3 Pb 3.696 7
2.9857 33
3.4169 35
2.9589 36
3.1286 37
2.9129 38
2.9312 39
3.0007 41
4 Pb ,Pb 3.696 7
3.3598 34
2.7761 35
2.7484 37
3.243 39
2.9048 40
2.6496 41
3.5965 43
5 Pb 3.696 7
2.9209 38
3.0202 40
3.1142 41
3.4183 42
2.8291 44
3.0045 45
2.9082 46
6 Pb 3.696 9
3.3804 42
3.2064 44
3.1884 45
3.2285 46
3.2676 48
2.9624 49
3.2415 50
3.2419 51
2.8512 52
7 Pb 3.696 9
3.2673 43
3.1687 44
3.3644 45
3.4061 47
2.9304 48
2.9325 49
3.2644 50
3.219 51
2.9539 53
8 Pb 3.696 9
3.0265 46
3.4438 48
3.3211 49
3.0307 50
3.1738 51
3.2482 52
2.9951 54
2.9935 55
3.2127 56
9 Pb 3.696 9
3.0833 47
3.2113 48
3.377 49
2.9448 50
3.0448 51
3.3095 53
3.1242 54
3.1176 55
3.1707 57
10 Pb 3.696 7
2.9774 52
3.1207 54
2.8236 55
3.3034 56
3.2231 58
2.948 59
2.8189 60
11 Pb 3.696 9
3.2128 32
3.2141 58
2.9248 60
2.9683 61
3.2045 62
3.0833 64
3.2195 65
3.216 66
3.308 67
12 Pb 3.696 9
2.9161 33
3.0061 59
3.4756 60
3.2178 61
3.3228 63
2.9931 64
3.0185 65
3.5344 66
3.283 67
13 As 3.012 3
2.3294 32
2.2864 34
2.2202 66
14 As 3.012 3
2.3236 32
2.1835 33
2.2584 67
15 As 3.012 3
2.3132 34
2.2686 35
2.227 36
16 As ,As 3.012 3
2.4206 35
2.2327 37
2.5417 41
17 As ,As 3.012 4
2.6788 36
2.2891 37
2.9683 39
2.2499 40
18 As ,As 3.012 4
2.6901 36
2.6296 37
2.8827 39
2.5642 40
19 As ,As 3.012 3
2.3124 39
2.4338 40
2.3716 41
20 As ,As 3.012 4
2.2344 39
2.9216 40
2.4509 41
2.6695 45
21 As 3.012 4
2.9249 38
2.331 42
2.3655 43
2.2556 44
22 As 3.012 3
2.2407 38
2.358 42
2.27 45
23 As 3.012 3
2.2669 43
2.3143 47
2.221 48
24 As 3.012 3
2.2238 46
2.3267 47
2.2418 49
25 As 3.012 3
2.2601 50
2.2206 52
2.3396 53
26 As 3.012 3
2.2229 51
2.3686 53
2.2755 57
27 As 3.012 3
2.3274 58
2.2767 59
2.2687 61
28 As 3.012 4
2.2338 54
2.5849 56
2.2743 60
2.9375 61
29 As 3.012 3
2.2634 55
2.2945 56
2.3517 57
30 As 3.012 3
2.3452 62
2.2011 63
2.2635 64
31 As 3.012 4
2.2958 58
2.7947 59
2.4644 62
2.2711 65
32 S 4.368 8
3.4604 33
3.3522 34
3.6759 36
3.57 37
3.5822 64
3.3585 65
3.4437 66
3.4607 67
33 S 4.368 8
3.4604 32
3.6452 35
4.083 36
3.6168 37
3.5233 64
3.2527 65
3.6922 66
3.3777 67
34 S 4.368 9
3.3522 32
3.526 35
3.3641 36
3.6933 37
3.7575 38
4.1688 39
3.8938 40
3.5262 66
4.2293 67
35 S 4.368 9
3.6452 33
3.526 34
3.4335 36
3.5652 37
3.8271 38
4.154 39
3.7701 41
3.7421 66
4.2511 67
36 S 4.368 10
3.6759 32
4.083 33
3.3641 34
3.4335 35
3.9252 37
4.0342 38
3.7413 40
3.9708 41
4.1846 64
4.2941 66
37 S 4.368 10
3.57 32
3.6168 33
3.6933 34
3.5652 35
3.9252 36
3.9546 39
3.4863 40
3.6645 41
4.2961 65
4.2079 67
38 S 4.368 10
3.7575 34
3.8271 35
4.0342 36
4.0587 39
4.3098 39
4.0279 40
3.8538 41
3.4537 42
3.8055 44
3.4562 45
39 S 4.368 10
4.1688 34
4.154 35
3.9546 37
4.3098 38
4.0587 38
3.5334 40
3.5183 41
3.8268 43
3.8617 44
3.6595 45
40 S 4.368 9
3.8938 34
3.7413 36
3.4863 37
4.0279 38
3.5334 39
3.6878 41
3.9686 42
3.6202 43
3.9766 44
41 S 4.368 9
3.7701 35
3.9708 36
3.6645 37
3.8538 38
3.5183 39
3.6878 40
4.1426 42
4.0121 43
3.8752 45
42 S 4.368 9
3.4537 38
3.9686 40
4.1426 41
3.5761 43
3.4498 44
3.4713 45
3.6237 46
3.7787 48
4.1437 49
43 S 4.368 9
3.8268 39
3.6202 40
4.0121 41
3.5761 42
3.4151 44
3.7591 45
3.4111 47
3.4592 48
4.1568 49
44 S 4.368 11
3.8055 38
3.8617 39
3.9766 40
3.4498 42
3.4151 43
4.1189 45
4.2594 45
3.7581 46
3.6514 47
4.1311 48
3.8452 50
45 S 4.368 11
3.4562 38
3.6595 39
3.8752 41
3.4713 42
3.7591 43
4.2594 44
4.1189 44
3.4807 46
3.5831 47
4.1551 49
4.3014 51
46 S 4.368 8
3.6237 42
3.7581 44
3.4807 45
3.4728 47
3.7148 48
3.3911 49
3.4987 50
3.2977 51
47 S 4.368 8
3.4111 43
3.6514 44
3.5831 45
3.4728 46
3.4568 48
3.4647 49
3.481 50
3.3064 51
48 S 4.368 12
3.7787 42
3.4592 43
4.1311 44
3.7148 46
3.4568 47
4.3276 49
4.0607 49
4.3161 50
3.8881 50
3.2576 52
3.3228 53
4.1836 54
49 S 4.368 12
4.1437 42
4.1568 43
4.1551 45
3.3911 46
3.4647 47
4.0607 48
4.3276 48
3.8644 51
4.3278 51
3.4313 52
3.4606 53
3.8056 55
50 S 4.368 12
3.8452 44
3.4987 46
3.481 47
3.8881 48
4.3161 48
4.3247 51
4.0569 51
3.3846 52
3.464 53
4.0432 54
4.1457 56
4.1185 57
51 S 4.368 12
4.3014 45
3.2977 46
3.3064 47
4.3278 49
3.8644 49
4.0569 50
4.3247 50
3.7259 52
3.4879 53
4.0884 55
3.7183 56
3.4582 57
52 S 4.368 8
3.2576 48
3.4313 49
3.3846 50
3.7259 51
3.489 53
3.4043 54
3.7301 55
3.6172 56
53 S 4.368 8
3.3228 48
3.4606 49
3.464 50
3.4879 51
3.489 52
3.5455 54
3.6397 55
3.4158 57
54 S 4.368 11
4.1836 48
4.0432 50
3.4043 52
3.5455 53
4.0305 55
4.34 55
3.5332 56
3.7577 57
3.8883 58
3.4239 60
3.6962 61
55 S 4.368 11
3.8056 49
4.0884 51
3.7301 52
3.6397 53
4.34 54
4.0305 54
3.4437 56
3.4127 57
3.7813 59
3.7909 60
4.0263 61
56 S 4.368 9
4.1457 50
3.7183 51
3.6172 52
3.5332 54
3.4437 55
3.5253 57
4.3452 58
4.2265 59
3.5755 60
57 S 4.368 9
4.1185 50
3.4582 51
3.4158 53
3.7577 54
3.4127 55
3.5253 56
4.0652 58
3.8457 59
3.647 61
58 S 4.368 9
3.8883 54
4.3452 56
4.0652 57
3.3963 59
3.6424 60
3.4479 61
3.3026 62
4.0804 64
3.4736 65
59 S 4.368 9
3.7813 55
4.2265 56
3.8457 57
3.3963 58
3.7997 60
3.4582 61
3.531 63
3.9845 64
3.5078 65
60 S 4.368 10
3.4239 54
3.7909 55
3.5755 56
3.6424 58
3.7997 59
3.7954 61
3.4705 62
3.554 63
4.1569 64
4.3155 66
61 S 4.368 10
3.6962 54
4.0263 55
3.647 57
3.4479 58
3.4582 59
3.7954 60
3.5254 62
3.7442 63
4.2637 65
3.8387 67
62 S 4.368 8
3.3026 58
3.4705 60
3.5254 61
3.5771 63
3.4417 64
3.4528 65
3.3229 66
3.367 67
63 S 4.368 8
3.531 59
3.554 60
3.7442 61
3.5771 62
3.4323 64
3.7065 65
3.3644 66
3.442 67
64 S 4.368 12
3.5822 32
3.5233 33
4.1846 36
4.0804 58
3.9845 59
4.1569 60
3.4417 62
3.4323 63
4.2102 65
4.1644 65
4.3125 66
3.9295 66
65 S 4.368 12
3.3585 32
3.2527 33
4.2961 37
3.4736 58
3.5078 59
4.2637 61
3.4528 62
3.7065 63
4.1644 64
4.2102 64
3.7961 67
4.3443 67
66 S 4.368 12
3.4437 32
3.6922 33
3.5262 34
3.7421 35
4.2941 36
4.3155 60
3.3229 62
3.3644 63
3.9295 64
4.3125 64
4.3617 67
4.0346 67
67 S 4.368 12
3.4607 32
3.3777 33
4.2293 34
4.2511 35
4.2079 37
3.8387 61
3.367 62
3.442 63
4.3443 65
3.7961 65
4.0346 66
4.3617 66
X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 0 0 1.952 3.904 0.022 1721.21 2 22.8 80.6
2 2 0 0 3.906 7.812 0.044 428.07 2 109.6 462.0
3 0 1 0 5.289 10.577 0.06 232.44 2 62.7 82.2
4 1 1 0 5.636 11.272 0.064 204.38 2 57.8 61.3
5 -1 1 0 5.642 11.284 0.064 203.94 2 32.6 19.5
6 0 0 1 5.645 11.29 0.064 203.72 2 38.2 26.7
7 -1 0 1 5.736 11.472 0.065 197.26 2 92.1 150.3
8 3 0 0 5.864 11.729 0.066 188.61 2 95.4 154.2
9 1 0 1 6.205 12.411 0.07 168.2 2 125.0 236.0
10 -2 0 1 6.45 12.901 0.073 155.51 2 101.0 142.6
11 2 1 0 6.576 13.152 0.074 149.54 2 126.5 214.9
12 -2 1 0 6.586 13.173 0.074 149.06 2 10.7 1.5
13 2 0 1 7.27 14.539 0.082 121.95 2 134.3 197.5
14 -3 0 1 7.618 15.235 0.086 110.86 2 162.1 261.8
15 0 -1 1 7.745 15.489 0.087 107.18 2 57.9 32.3
16 0 1 1 7.75 15.5 0.088 107.04 2 76.1 55.6
17 -1 -1 1 7.809 15.618 0.088 105.38 2 56.9 30.7
18 -1 1 1 7.819 15.637 0.088 105.12 2 35.4 11.8
19 4 0 0 7.83 15.66 0.088 104.81 2 83.8 66.1
20 3 1 0 7.903 15.806 0.089 102.85 2 112.5 116.9
21 -3 1 0 7.916 15.832 0.089 102.5 2 138.1 175.6
22 1 -1 1 8.167 16.333 0.092 96.17 2 63.7 35.1
23 1 1 1 8.167 16.334 0.092 96.16 2 102.7 91.1
24 -2 -1 1 8.349 16.698 0.094 91.92 2 115.7 110.5
25 -2 1 1 8.362 16.724 0.094 91.63 2 101.5 84.7
26 3 0 1 8.658 17.315 0.098 85.33 2 193.9 288.4
27 2 1 1 9.005 18.01 0.102 78.7 2 26.1 4.8
28 2 -1 1 9.008 18.017 0.102 78.65 2 67.8 32.4
29 -4 0 1 9.069 18.138 0.102 77.57 2 118.7 98.2
30 -3 -1 1 9.284 18.567 0.105 73.92 2 21.8 3.2
31 -3 1 1 9.299 18.598 0.105 73.67 2 9.6 0.6
32 4 1 0 9.46 18.92 0.107 71.11 2 110.5 78.0
33 -4 1 0 9.475 18.949 0.107 70.89 2 162.0 167.2
34 5 0 0 9.805 19.609 0.111 66.05 2 119.9 85.3
35 3 1 1 10.163 20.327 0.115 61.32 2 31.2 5.4
36 3 -1 1 10.17 20.339 0.115 61.24 2 64.0 22.6
37 4 0 1 10.244 20.488 0.115 60.32 2 113.4 69.7
38 -4 -1 1 10.512 21.024 0.118 57.18 2 97.0 48.3
39 -4 1 1 10.529 21.059 0.119 56.99 2 85.9 37.8
40 0 2 0 10.623 21.246 0.12 55.95 2 76.3 29.3
41 -5 0 1 10.694 21.389 0.12 55.18 2 385.0 734.6
42 1 2 0 10.802 21.603 0.122 54.04 2 387.4 728.6
43 -1 2 0 10.808 21.616 0.122 53.98 2 364.9 645.6
44 5 1 0 11.157 22.314 0.126 50.52 2 201.1 183.6
45 -5 1 0 11.173 22.346 0.126 50.37 2 231.4 242.3
46 -1 0 2 11.266 22.533 0.127 49.5 2 245.0 267.0
47 2 2 0 11.328 22.655 0.127 48.95 2 75.8 25.3
48 -2 2 0 11.34 22.68 0.128 48.84 2 150.7 99.6
49 0 0 2 11.346 22.692 0.128 48.78 2 225.3 222.4
50 -2 0 2 11.53 23.06 0.13 47.17 2 470.7 938.8
51 4 1 1 11.551 23.101 0.13 47.0 2 118.9 59.6
52 4 -1 1 11.559 23.118 0.13 46.92 2 75.9 24.3
53 1 0 2 11.763 23.526 0.132 45.24 2 483.7 950.9
54 6 0 0 11.791 23.583 0.133 45.01 2 71.3 20.5
55 -5 -1 1 11.949 23.898 0.134 43.78 2 36.3 5.2
56 5 0 1 11.956 23.912 0.134 43.72 2 450.3 796.6
57 -5 1 1 11.967 23.934 0.135 43.64 2 78.8 24.3
58 0 -2 1 12.057 24.115 0.136 42.96 2 60.1 13.9
59 0 2 1 12.064 24.128 0.136 42.91 2 7.7 0.2
60 -1 -2 1 12.098 24.196 0.136 42.65 2 42.8 7.0
61 -1 2 1 12.111 24.221 0.136 42.56 2 119.9 55.0
62 -3 0 2 12.116 24.233 0.136 42.52 2 419.4 671.9
63 3 2 0 12.159 24.317 0.137 42.21 2 165.2 103.5
64 -3 2 0 12.176 24.352 0.137 42.08 2 131.3 65.2
65 1 -2 1 12.339 24.677 0.139 40.93 2 202.5 150.7
66 1 2 1 12.34 24.679 0.139 40.92 2 174.7 112.2
67 -6 0 1 12.432 24.864 0.14 40.28 2 460.1 766.0
68 -2 -2 1 12.458 24.916 0.14 40.11 2 273.2 268.8
69 -1 -1 2 12.471 24.942 0.14 40.02 2 23.3 2.0
70 -2 2 1 12.476 24.952 0.14 39.99 2 219.6 173.2
71 -1 1 2 12.48 24.96 0.14 39.96 2 225.2 182.1
72 2 0 2 12.485 24.97 0.14 39.92 2 203.8 149.0
73 0 -1 2 12.545 25.09 0.141 39.53 2 182.3 118.0
74 0 1 2 12.551 25.103 0.141 39.48 2 32.7 3.8
75 -2 -1 2 12.71 25.419 0.143 38.45 2 30.5 3.2
76 -2 1 2 12.722 25.443 0.143 38.38 2 34.9 4.2
77 2 2 1 12.918 25.836 0.145 37.16 2 487.0 791.7
78 2 -2 1 12.923 25.845 0.145 37.13 2 492.3 808.5
79 1 -1 2 12.927 25.853 0.145 37.11 2 119.3 47.4
80 1 1 2 12.93 25.86 0.145 37.08 2 100.9 33.9
81 6 1 0 12.946 25.892 0.145 36.99 2 105.8 37.2
82 -6 1 0 12.962 25.925 0.146 36.89 2 18.4 1.1
83 -4 0 2 12.984 25.968 0.146 36.76 2 133.7 59.1
84 5 1 1 13.1 26.2 0.147 36.08 2 86.0 24.0
85 5 -1 1 13.11 26.221 0.147 36.02 2 60.2 11.7
86 -3 -2 1 13.113 26.225 0.147 36.0 2 360.5 420.4
87 -3 2 1 13.135 26.27 0.148 35.87 2 392.3 496.0
88 4 2 0 13.241 26.481 0.149 35.27 2 238.9 180.9
89 -3 -1 2 13.246 26.491 0.149 35.24 2 60.6 11.6
90 -3 1 2 13.26 26.519 0.149 35.16 2 154.6 75.5
91 -4 2 0 13.262 26.524 0.149 35.15 2 206.4 134.5
92 3 0 2 13.467 26.933 0.151 34.03 2 241.1 177.8
93 -6 -1 1 13.534 27.069 0.152 33.67 2 65.6 13.0
94 -6 1 1 13.553 27.106 0.152 33.57 2 22.0 1.5
95 2 -1 2 13.592 27.184 0.153 33.37 2 238.2 170.1
96 2 1 2 13.593 27.186 0.153 33.36 2 77.8 18.2
97 6 0 1 13.753 27.507 0.154 32.54 2 268.2 210.3
98 3 2 1 13.764 27.527 0.154 32.49 2 360.7 379.7
99 3 -2 1 13.773 27.546 0.155 32.45 2 301.5 265.1
100 7 0 0 13.793 27.585 0.155 32.35 2 565.8 930.2
101 -4 -2 1 14.024 28.047 0.157 31.23 2 409.5 470.5
102 -4 -1 2 14.047 28.094 0.158 31.11 2 122.9 42.2
103 -4 2 1 14.05 28.099 0.158 31.1 2 404.8 457.9
104 -4 1 2 14.063 28.126 0.158 31.04 2 63.4 11.2
105 -5 0 2 14.085 28.17 0.158 30.94 2 375.5 392.0
106 -7 0 1 14.248 28.497 0.16 30.19 2 418.1 474.1
107 3 1 2 14.504 29.007 0.163 29.06 2 103.2 27.8
108 3 -1 2 14.505 29.011 0.163 29.06 2 96.8 24.5
109 5 2 0 14.522 29.044 0.163 28.99 2 51.9 7.0
110 -5 2 0 14.547 29.093 0.163 28.88 2 66.2 11.4
111 4 0 2 14.66 29.319 0.164 28.41 2 572.0 835.0
112 6 1 1 14.767 29.534 0.165 27.97 2 192.2 92.8
113 6 -1 1 14.779 29.557 0.166 27.92 2 104.5 27.4
114 7 1 0 14.801 29.602 0.166 27.83 2 180.9 81.8
115 -7 1 0 14.818 29.636 0.166 27.76 2 73.9 13.6
116 4 2 1 14.835 29.669 0.166 27.7 2 590.2 866.8
117 4 -2 1 14.848 29.696 0.166 27.64 2 629.3 983.6
X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (angs.):
No H K L Theta 2*Theta d I int I int.n. I p.h.n. H(Si)
( degree ) (angstrem) *100 *100
1 1 0 0 1.952 3.904 22.61667 80.6 4.4 4.4 5.5
2 2 0 0 3.906 7.812 11.30834 462.0 25.0 25.3 5.6
3 0 1 0 5.289 10.577 8.35699 82.2 4.4 4.5 5.6
4 1 1 0 5.636 11.272 7.84316 107.5 5.8 5.9 5.6
5 -1 0 1 5.736 11.472 7.70725 150.3 8.1 8.2 5.6
6 3 0 0 5.864 11.729 7.53889 154.2 8.3 8.4 5.6
7 1 0 1 6.205 12.411 7.12603 236.0 12.8 12.9 5.6
8 -2 0 1 6.45 12.901 6.85665 142.6 7.7 7.8 5.6
9 2 1 0 6.576 13.152 6.72617 216.5 11.7 11.8 5.6
10 2 0 1 7.27 14.539 6.08731 197.5 10.7 10.8 5.6
11 -3 0 1 7.618 15.235 5.81079 261.8 14.1 14.3 5.6
12 0 1 1 7.75 15.5 5.71221 87.9 4.8 4.8 5.6
13 4 0 0 7.83 15.66 5.65417 108.6 5.9 5.9 5.6
14 -3 1 0 7.916 15.832 5.59316 292.4 15.8 16.0 5.6
15 1 1 1 8.167 16.334 5.42215 126.2 6.8 6.9 5.6
16 -2 -1 1 8.349 16.698 5.30491 195.2 10.5 10.6 5.6
17 3 0 1 8.658 17.315 5.11707 288.4 15.6 15.7 5.6
18 2 -1 1 9.008 18.017 4.91948 37.3 2.0 2.0 5.6
19 -4 0 1 9.069 18.138 4.88695 98.2 5.3 5.4 5.6
20 -4 1 0 9.475 18.949 4.67944 245.2 13.2 13.4 5.6
21 5 0 0 9.805 19.609 4.52333 85.3 4.6 4.6 5.6
22 3 -1 1 10.17 20.339 4.36264 27.9 1.5 1.5 5.6
23 4 0 1 10.244 20.488 4.3313 69.7 3.8 3.8 5.6
24 -4 -1 1 10.512 21.024 4.22197 86.1 4.7 4.7 5.6
25 0 2 0 10.623 21.246 4.17849 29.3 1.6 1.6 5.6
26 -5 0 1 10.694 21.389 4.15092 734.6 39.7 40.0 5.6
27 1 2 0 10.802 21.603 4.11017 1374.2 74.3 74.7 5.6
28 -5 1 0 11.173 22.346 3.97526 425.9 23.0 23.1 5.6
29 -1 0 2 11.266 22.533 3.94266 267.0 14.4 14.5 5.6
30 0 0 2 11.346 22.692 3.91527 347.2 18.8 18.9 5.6
31 -2 0 2 11.53 23.06 3.85363 998.4 54.0 54.2 5.6
32 4 -1 1 11.559 23.118 3.84408 24.3 1.3 1.3 5.6
33 1 0 2 11.763 23.526 3.77836 950.9 51.4 51.6 5.6
34 6 0 0 11.791 23.583 3.76945 20.5 1.1 1.1 5.6
35 -5 1 1 11.967 23.934 3.71484 826.1 44.6 44.8 5.6
36 -3 0 2 12.116 24.233 3.66976 733.9 39.7 39.8 5.6
37 3 2 0 12.159 24.317 3.65723 168.7 9.1 9.2 5.6
38 1 -2 1 12.339 24.677 3.60464 263.0 14.2 14.3 5.6
39 -6 0 1 12.432 24.864 3.57797 1034.9 55.9 56.1 5.6
40 2 0 2 12.485 24.97 3.56302 506.2 27.4 27.5 5.6
41 0 -1 2 12.545 25.09 3.54635 121.8 6.6 6.6 5.6
42 2 -2 1 12.923 25.845 3.44437 1719.9 92.9 93.2 5.6
43 -4 0 2 12.984 25.968 3.42833 59.1 3.2 3.2 5.6
44 -3 2 1 13.135 26.27 3.38963 952.1 51.5 51.6 5.6
45 4 2 0 13.241 26.481 3.36309 402.5 21.8 21.8 5.6
46 3 0 2 13.467 26.933 3.30764 177.8 9.6 9.6 5.6
47 2 -1 2 13.592 27.184 3.27765 188.2 10.2 10.2 5.6
48 7 0 0 13.793 27.585 3.23095 1785.3 96.5 96.6 5.6
49 -4 -2 1 14.024 28.047 3.17874 970.6 52.5 52.5 5.6
50 -5 0 2 14.085 28.17 3.16515 403.2 21.8 21.8 5.6
51 -7 0 1 14.248 28.497 3.1296 474.1 25.6 25.6 5.6
52 3 1 2 14.504 29.007 3.07568 59.3 3.2 3.2 5.6
53 4 0 2 14.66 29.319 3.04366 835.0 45.1 45.1 5.6
54 6 1 1 14.767 29.534 3.02204 120.3 6.5 6.5 5.6
55 7 1 0 14.801 29.602 3.01524 95.4 5.2 5.2 5.6
56 4 -2 1 14.848 29.696 3.00586 1850.4 100.0 100.0 5.6
Reference:
Chichagov A.V. et al.
Information-Calculating System on Crystal Structure Data of Minerals
(MINCRYST)
- Kristallographiya, v.35, n.3, 1990, p.610-616 (in Russian)
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