Institute of Experimental Mineralogy
Russian Academy of Sciences
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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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PYROSMALITE-(FE)
1, f-pyrosmalite, s-pyrosmalite
Fe(8)Si(6)O(15)(OH,Cl)(10)
Hexagonal P 3(-)m1 Z = 2
P3(-)m1
26 .6 .13
Ref.Str.:
Yang H., Downs R.T., Yang Y.W., Allen W.H. (2011)
* Acta Cryst., E68, i7-i8
R: from Burguillos del Cerro, Badajos, Spain
See U(ij)in the original. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 13.3165 alpha = 90.0
b = 13.3165 beta = 90.0
c = 7.0845 gamma = 120.0
Unit cell volume (cub. angs.) = 1087.98
Molar volume ( cub.cm/mol.) = 327.66
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.0 0.0 Fe = 1.00
2 0.2551 0.0 0.0 0.0 Fe = 1.00
3 0.5 0.0 0.0 0.0 Fe = 1.00
4 0.5026 0.2513 0.0196 0.0 Fe = 1.00
5 0.437 0.1041 0.6268 0.0 Si = 1.00
6 0.3413 0.0 0.5 0.0 O = 1.00
7 0.5637 0.1275 0.561 0.0 O = 1.00
8 0.4307 0.2154 0.558 0.0 O = 1.00
9 0.4196 0.0828 0.8497 0.0 O = 1.00
10 0.1694 0.0847 0.7741 0.0 Cl = 0.62, OH = 0.38
11 0.3348 0.1674 0.1306 0.0 OH = 1.00
12 0.5815 0.1629 0.1443 0.0 OH = 1.00
13 0.3333 0.6667 0.1263 0.0 OH = 1.00
14 0.334 0.1671 0.255 0.0 H = 1.00
15 0.581 0.162 0.264 0.0 H = 1.00
16 0.3333 0.6667 0.271 0.0 H = 1.00
17 0.1055 0.1055 0.5 0.0 H(2)O = 0.15, H(2)O = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.2551 0.0 0.0
3 3 0.5 0.0 0.0
4 4 0.5026 0.2513 0.0196
5 5 0.437 0.1041 0.6268
6 6 0.3413 0.0 0.5
7 7 0.5637 0.1275 0.561
8 8 0.4307 0.2154 0.558
9 9 0.4196 0.0828 0.8497
10 10 0.1694 0.0847 0.7741
11 11 0.3348 0.1674 0.1306
12 12 0.5815 0.1629 0.1443
13 13 0.3333 0.6667 0.1263
14 14 0.334 0.1671 0.255
15 15 0.581 0.162 0.264
16 16 0.3333 0.6667 0.271
17 17 0.1055 0.1055 0.5
18 2 0.0 0.2551 0.0
19 2 0.7449 0.7449 0.0
20 3 0.0 0.5 0.0
21 3 0.5 0.5 0.0
22 4 0.7487 0.2513 0.0196
23 4 0.7487 0.4974 0.0196
24 5 0.896 0.3329 0.6268
25 5 0.6671 0.563 0.6268
26 6 0.0 0.3412 0.5
27 6 0.6588 0.6588 0.5
28 7 0.8725 0.4363 0.561
29 7 0.5637 0.4363 0.561
30 8 0.7847 0.2153 0.558
31 8 0.7847 0.5693 0.558
32 9 0.9172 0.3368 0.8497
33 9 0.6632 0.5804 0.8497
34 10 0.9153 0.0847 0.7741
35 10 0.9153 0.8306 0.7741
36 11 0.8326 0.1674 0.1306
37 11 0.8326 0.6652 0.1306
38 12 0.8371 0.4185 0.1443
39 12 0.5815 0.4185 0.1443
40 14 0.8329 0.1669 0.255
41 14 0.8331 0.666 0.255
42 15 0.838 0.419 0.264
43 15 0.581 0.419 0.264
44 17 0.8945 0.0 0.5
45 17 0.0 0.8945 0.5
46 2 0.2551 0.2551 0.0
47 5 0.437 0.3329 0.6268
48 6 0.3413 0.3413 0.5
49 9 0.4196 0.3368 0.8497
50 17 0.1055 0.0 0.5
51 2 0.0 0.7449 0.0
52 2 0.7449 0.0 0.0
53 5 0.896 0.5631 0.6268
54 5 0.6671 0.1041 0.6268
55 6 0.0 0.6588 0.5
56 6 0.6588 0.0 0.5
57 9 0.9172 0.5804 0.8497
58 9 0.6632 0.0828 0.8497
59 17 0.8945 0.8945 0.5
60 17 0.0 0.1055 0.5
61 4 0.4974 0.7487 0.9804
62 5 0.563 0.8959 0.3732
63 7 0.4363 0.8725 0.439
64 8 0.5693 0.7846 0.442
65 9 0.5804 0.9172 0.1503
66 10 0.8306 0.9153 0.2259
67 11 0.6652 0.8326 0.8694
68 12 0.4185 0.8371 0.8557
69 13 0.6667 0.3333 0.8737
70 14 0.666 0.8329 0.745
71 15 0.419 0.838 0.736
72 16 0.6667 0.3333 0.729
73 4 0.2513 0.7487 0.9804
74 4 0.2513 0.5026 0.9804
75 5 0.104 0.6671 0.3732
76 5 0.3329 0.437 0.3732
77 7 0.1275 0.5637 0.439
78 7 0.4363 0.5637 0.439
79 8 0.2153 0.7847 0.442
80 8 0.2153 0.4307 0.442
81 9 0.0828 0.6632 0.1503
82 9 0.3368 0.4196 0.1503
83 10 0.0847 0.9153 0.2259
84 10 0.0847 0.1694 0.2259
85 11 0.1674 0.8326 0.8694
86 11 0.1674 0.3348 0.8694
87 12 0.1629 0.5815 0.8557
88 12 0.4185 0.5815 0.8557
89 14 0.1671 0.8331 0.745
90 14 0.1669 0.334 0.745
91 15 0.162 0.581 0.736
92 15 0.419 0.581 0.736
93 5 0.563 0.6671 0.3732
94 9 0.5804 0.6632 0.1503
95 5 0.104 0.4369 0.3732
96 5 0.3329 0.8959 0.3732
97 9 0.0828 0.4196 0.1503
98 9 0.3368 0.9172 0.1503
X-ray density (g/cm cub.) = 3.28
MU (1/cm) = 173.307 Mass attenuation coefficient (cm**2/g) = 52.851
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 3.132 6
2.5256 10
2.5255 10
2.5256 10
2.5256 10
2.5255 10
2.5256 10
2 Fe 3.132 6
2.1759 9
2.5343 10
2.1413 11
2.5343 10
2.1412 11
2.1759 9
3 Fe 3.132 6
2.1623 9
2.1393 12
2.1625 9
2.1623 9
2.1393 12
2.1625 9
4 Fe 3.132 6
2.2857 9
2.0893 11
2.1221 12
2.1221 12
2.2856 9
2.156 13
5 Si 2.64 4
1.6078 6
1.6242 7
1.6015 8
1.6006 9
6 O 3.804 13
2.6108 7
2.5289 8
2.7006 9
3.5861 10
3.4665 11
3.7882 12
3.1394 17
2.6108 7
3.7883 12
2.5288 8
3.5861 10
3.4665 11
2.7006 9
7 O 3.804 9
2.6108 6
2.5655 8
2.6605 9
2.9803 12
2.5655 8
2.6109 6
2.6605 9
3.0643 7
3.2472 13
8 O 3.804 9
2.5289 6
2.5655 7
2.6734 9
3.3798 10
3.2237 11
2.5655 7
2.5289 6
2.6734 9
3.5225 13
9 O 3.804 12
2.7006 6
2.6605 7
2.6734 8
3.3873 10
2.7889 11
2.7998 12
3.3821 9
3.2433 9
3.2658 12
3.3173 13
3.3485 11
2.8609 9
10 Cl ,OH 4.344 18
3.5861 6
3.3798 8
3.3873 9
3.1646 11
2.1926 17
3.3841 10
3.3841 10
3.7837 17
3.0922 17
3.5861 6
3.3873 9
2.1926 17
3.7837 17
3.0922 17
3.7499 10
3.75 10
3.4108 11
3.411 11
11 OH 3.852 14
3.4665 6
3.2237 8
2.7889 9
3.1646 10
3.3166 12
3.7858 17
3.3168 12
3.4665 6
2.7889 9
3.7858 17
3.3486 9
3.4109 10
3.4111 10
3.3486 9
12 OH 3.852 14
3.7882 6
2.9803 7
3.809 8
2.7998 9
3.3166 11
3.8091 8
3.3168 11
3.4033 12
3.4033 12
3.7883 6
2.7999 9
3.2658 9
2.7452 13
3.2659 9
13 OH 3.852 15
3.2472 7
3.5225 8
3.3173 9
2.7452 12
3.2472 7
3.2472 7
3.5225 8
3.5225 8
3.3173 9
3.3173 9
2.7452 12
2.7452 12
3.3173 9
3.3173 9
3.3171 9
14 H 2.172 1
0.8814 11
15 H 2.172 2
2.1415 7
0.8481 12
16 H 2.172 1
1.0251 13
17 H(2)O,H(2)O 3.972 16
3.8376 8
2.1926 10
3.7858 11
3.0922 10
3.7837 10
2.4333 17
2.4333 17
3.1394 6
1.4049 17
2.8098 17
1.4049 17
3.7837 10
3.8376 8
3.0921 10
2.1927 10
3.7859 11
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 0 0 4.448 8.897 0.043 329.48 6 38.6 248.6
2 0 0 1 7.253 14.507 0.071 122.51 2 282.5 1651.4
3 1 1 0 7.72 15.441 0.075 107.87 6 44.5 108.5
4 1 0 -1 8.521 17.042 0.083 88.15 6 67.7 204.7
5 1 0 1 8.521 17.042 0.083 88.15 6 18.5 15.4
6 2 0 0 8.924 17.848 0.087 80.18 6 36.4 53.8
7 1 1 1 10.624 21.247 0.103 55.94 12 34.9 69.1
8 2 0 -1 11.537 23.075 0.112 47.11 6 17.1 7.0
9 2 0 1 11.537 23.075 0.112 47.11 6 68.5 112.2
10 2 1 0 11.842 23.683 0.115 44.61 12 41.1 76.3
11 3 0 0 13.455 26.91 0.13 34.09 6 8.6 1.3
12 2 1 -1 13.942 27.884 0.135 31.62 12 64.8 134.5
13 2 1 1 13.942 27.884 0.135 31.62 12 3.3 0.4
14 0 0 2 14.626 29.252 0.141 28.55 2 339.8 557.1
15 1 0 -2 15.317 30.633 0.148 25.86 6 145.9 279.2
16 1 0 2 15.317 30.633 0.148 25.86 6 46.5 28.3
17 3 0 -1 15.351 30.702 0.148 25.74 6 35.5 16.4
18 3 0 1 15.351 30.702 0.148 25.74 6 30.1 11.8
19 2 2 0 15.586 31.171 0.15 24.91 6 70.2 62.1
20 3 1 0 16.239 32.478 0.156 22.8 12 8.3 1.6
21 1 1 2 16.62 33.24 0.16 21.68 12 31.0 21.1
22 2 0 -2 17.239 34.477 0.166 20.02 6 54.8 30.5
23 2 0 2 17.239 34.477 0.166 20.02 6 45.9 21.4
24 2 2 1 17.269 34.539 0.166 19.95 12 58.9 70.1
25 3 1 -1 17.868 35.736 0.172 18.51 12 7.7 1.1
26 3 1 1 17.868 35.736 0.172 18.51 12 11.5 2.5
27 4 0 0 18.074 36.148 0.173 18.06 6 160.2 234.8
28 2 1 -2 18.989 37.977 0.182 16.2 12 72.1 85.4
29 2 1 2 18.989 37.977 0.182 16.2 12 31.9 16.7
30 4 0 -1 19.569 39.139 0.187 15.15 6 533.4 2184.8
31 4 0 1 19.569 39.139 0.187 15.15 6 100.5 77.5
32 3 2 0 19.76 39.52 0.189 14.83 12 9.8 1.4
33 3 0 -2 20.082 40.165 0.192 14.3 6 48.6 17.1
34 3 0 2 20.082 40.165 0.192 14.3 6 27.8 5.6
35 4 1 0 20.82 41.639 0.199 13.2 12 25.9 9.0
36 3 2 -1 21.155 42.309 0.202 12.74 12 11.0 1.6
37 3 2 1 21.155 42.309 0.202 12.74 12 8.5 0.9
38 2 2 2 21.636 43.273 0.206 12.11 12 6.8 0.6
39 3 1 -2 22.135 44.269 0.211 11.5 12 13.5 2.1
40 3 1 2 22.135 44.269 0.211 11.5 12 38.1 17.0
41 4 1 -1 22.159 44.319 0.211 11.47 12 2.8 0.1
42 4 1 1 22.159 44.319 0.211 11.47 12 58.6 40.0
43 0 0 3 22.257 44.515 0.212 11.36 2 175.9 59.4
44 1 0 -3 22.745 45.49 0.216 10.82 6 17.3 1.6
45 1 0 3 22.745 45.49 0.216 10.82 6 35.6 6.9
46 5 0 0 22.818 45.636 0.217 10.74 6 33.0 5.9
47 4 0 -2 23.579 47.158 0.224 9.97 6 402.8 819.9
48 4 0 2 23.579 47.158 0.224 9.97 6 287.0 416.4
49 1 1 3 23.696 47.392 0.225 9.86 12 5.4 0.3
50 3 3 0 23.767 47.534 0.225 9.79 6 47.9 11.4
51 5 0 -1 24.069 48.138 0.228 9.52 6 52.1 13.1
52 5 0 1 24.069 48.138 0.228 9.52 6 33.7 5.5
53 2 0 -3 24.161 48.322 0.229 9.43 6 11.9 0.7
54 2 0 3 24.161 48.322 0.229 9.43 6 0.4 0.0
55 4 2 0 24.231 48.461 0.229 9.37 12 2.7 0.1
56 3 2 -2 24.959 49.918 0.236 8.76 12 7.6 0.5
57 3 2 2 24.959 49.918 0.236 8.76 12 12.4 1.4
58 3 3 1 24.982 49.964 0.236 8.74 12 42.5 16.0
59 4 2 -1 25.429 50.858 0.24 8.4 12 17.0 2.5
60 4 2 1 25.429 50.858 0.24 8.4 12 15.3 2.0
61 2 1 -3 25.517 51.035 0.241 8.33 12 51.4 22.3
62 2 1 3 25.517 51.035 0.241 8.33 12 64.1 34.7
63 5 1 0 25.584 51.169 0.241 8.28 12 1.8 0.0
64 4 1 -2 25.849 51.697 0.244 8.09 12 13.7 1.5
65 4 1 2 25.849 51.697 0.244 8.09 12 13.8 1.6
66 3 0 -3 26.393 52.786 0.248 7.72 6 9.5 0.4
67 3 0 3 26.393 52.786 0.248 7.72 6 11.8 0.5
68 5 1 -1 26.738 53.477 0.252 7.49 12 0.4 0.0
69 5 1 1 26.738 53.477 0.252 7.49 12 1.4 0.0
70 5 0 -2 27.566 55.132 0.259 6.99 6 53.0 9.9
71 5 0 2 27.566 55.132 0.259 6.99 6 6.9 0.2
72 2 2 3 27.67 55.341 0.26 6.93 12 5.4 0.2
73 6 0 0 27.734 55.467 0.26 6.89 6 17.8 1.1
74 3 1 -3 28.087 56.175 0.263 6.7 12 69.9 33.2
75 3 1 3 28.087 56.175 0.263 6.7 12 60.5 24.9
76 4 3 0 28.15 56.3 0.264 6.66 12 21.6 3.2
77 3 3 2 28.398 56.795 0.266 6.53 12 50.0 16.6
78 4 2 -2 28.808 57.615 0.269 6.32 12 31.3 6.3
79 4 2 2 28.808 57.615 0.269 6.32 12 10.7 0.7
80 6 0 -1 28.828 57.656 0.27 6.31 6 18.3 1.1
81 6 0 1 28.828 57.656 0.27 6.31 6 12.5 0.5
82 5 2 0 28.971 57.942 0.271 6.24 12 43.5 12.0
83 4 3 -1 29.234 58.469 0.273 6.12 12 15.7 1.5
84 4 3 1 29.234 58.469 0.273 6.12 12 27.6 4.7
85 4 0 -3 29.315 58.629 0.274 6.08 6 339.7 355.8
86 4 0 3 29.315 58.629 0.274 6.08 6 267.5 220.6
87 5 1 -2 30.016 60.033 0.28 5.77 12 5.9 0.2
88 5 1 2 30.016 60.033 0.28 5.77 12 2.1 0.0
89 5 2 -1 30.036 60.073 0.28 5.76 12 33.9 6.7
90 5 2 1 30.036 60.073 0.28 5.76 12 42.9 10.7
91 0 0 4 30.333 60.666 0.282 5.63 2 141.3 19.0
92 3 2 -3 30.511 61.022 0.284 5.56 12 1.9 0.0
93 3 2 3 30.511 61.022 0.284 5.56 12 17.8 1.8
94 6 1 0 30.57 61.141 0.284 5.54 12 16.8 1.6
95 1 0 -4 30.727 61.454 0.286 5.47 6 8.9 0.2
96 1 0 4 30.727 61.454 0.286 5.47 6 127.3 45.0
97 4 1 -3 31.293 62.586 0.29 5.26 12 46.7 11.6
98 4 1 3 31.293 62.586 0.29 5.26 12 42.2 9.5
99 1 1 4 31.506 63.012 0.292 5.18 12 27.2 3.9
100 6 1 -1 31.603 63.207 0.293 5.14 12 14.4 1.1
101 6 1 1 31.603 63.207 0.293 5.14 12 34.3 6.1
102 2 0 -4 31.891 63.783 0.295 5.04 6 22.8 1.3
103 2 0 4 31.891 63.783 0.295 5.04 6 24.2 1.5
104 6 0 -2 31.969 63.938 0.296 5.02 6 35.1 3.1
105 6 0 2 31.969 63.938 0.296 5.02 6 19.2 0.9
106 4 3 -2 32.351 64.702 0.299 4.89 12 53.4 14.1
107 4 3 2 32.351 64.702 0.299 4.89 12 0.1 0.0
108 4 4 0 32.504 65.007 0.3 4.84 6 485.5 578.1
109 5 0 -3 32.826 65.651 0.303 4.74 6 138.5 46.1
110 5 0 3 32.826 65.651 0.303 4.74 6 38.2 3.5
111 5 3 0 32.883 65.766 0.303 4.72 12 4.3 0.1
112 7 0 0 32.883 65.766 0.303 4.72 6 31.4 2.4
113 2 1 -4 33.033 66.066 0.305 4.67 12 19.7 1.8
114 2 1 4 33.033 66.066 0.305 4.67 12 41.4 8.1
115 5 2 -2 33.109 66.218 0.305 4.65 12 17.9 1.5
116 5 2 2 33.109 66.218 0.305 4.65 12 30.0 4.2
117 4 4 1 33.503 67.007 0.309 4.54 12 289.9 386.5
118 3 3 3 33.578 67.156 0.309 4.52 12 75.3 26.0
119 3 0 -4 33.783 67.566 0.311 4.46 6 27.3 1.7
120 3 0 4 33.783 67.566 0.311 4.46 6 12.1 0.3
121 5 3 -1 33.877 67.754 0.312 4.43 12 3.2 0.0
122 5 3 1 33.877 67.754 0.312 4.43 12 4.1 0.1
123 7 0 -1 33.877 67.754 0.312 4.43 6 18.6 0.8
124 7 0 1 33.877 67.754 0.312 4.43 6 30.0 2.0
125 4 2 -3 33.951 67.902 0.312 4.41 12 4.6 0.1
126 4 2 3 33.951 67.902 0.312 4.41 12 45.2 9.1
127 6 2 0 34.007 68.014 0.313 4.4 12 43.2 8.3
128 6 1 -2 34.599 69.198 0.317 4.24 12 46.3 9.2
129 6 1 2 34.599 69.198 0.317 4.24 12 53.8 12.4
130 2 2 4 34.893 69.786 0.32 4.17 12 4.8 0.1
131 6 2 -1 34.986 69.971 0.321 4.15 12 67.1 18.9
132 6 2 1 34.986 69.971 0.321 4.15 12 1.5 0.0
133 5 1 -3 35.058 70.117 0.321 4.13 12 24.7 2.6
134 5 1 3 35.058 70.117 0.321 4.13 12 13.9 0.8
135 3 1 -4 35.259 70.519 0.323 4.08 12 53.5 11.9
136 3 1 4 35.259 70.519 0.323 4.08 12 36.6 5.5
137 7 1 0 35.843 71.686 0.327 3.95 12 16.5 1.1
138 4 0 -4 36.349 72.698 0.331 3.85 6 272.6 144.9
139 4 0 4 36.349 72.698 0.331 3.85 6 336.2 220.4
140 4 4 2 36.422 72.844 0.332 3.83 12 171.8 114.6
141 5 3 -2 36.782 73.564 0.335 3.76 12 2.5 0.0
142 5 3 2 36.782 73.564 0.335 3.76 12 57.1 12.4
143 7 0 -2 36.782 73.564 0.335 3.76 6 69.0 9.1
144 7 0 2 36.782 73.564 0.335 3.76 6 6.6 0.1
145 7 1 -1 36.8 73.6 0.335 3.76 12 6.9 0.2
146 7 1 1 36.8 73.6 0.335 3.76 12 47.6 8.6
147 6 0 -3 36.872 73.743 0.335 3.74 6 7.9 0.1
148 6 0 3 36.872 73.743 0.335 3.74 6 20.4 0.8
149 4 3 -3 37.23 74.46 0.338 3.68 12 15.3 0.9
150 4 3 3 37.23 74.46 0.338 3.68 12 31.8 3.8
151 5 4 0 37.284 74.568 0.339 3.67 12 40.4 6.1
152 3 2 -4 37.426 74.852 0.34 3.64 12 43.1 6.8
153 3 2 4 37.426 74.852 0.34 3.64 12 3.5 0.0
154 6 2 -2 37.854 75.709 0.343 3.57 12 48.1 8.4
155 6 2 2 37.854 75.709 0.343 3.57 12 31.7 3.6
156 5 2 -3 37.943 75.886 0.344 3.55 12 20.0 1.4
157 5 2 3 37.943 75.886 0.344 3.55 12 10.9 0.4
158 6 3 0 37.997 75.994 0.344 3.54 12 0.5 0.0
159 4 1 -4 38.138 76.276 0.345 3.52 12 69.7 17.3
160 4 1 4 38.138 76.276 0.345 3.52 12 94.5 31.9
161 5 4 -1 38.227 76.455 0.346 3.51 12 33.9 4.1
162 5 4 1 38.227 76.455 0.346 3.51 12 39.9 5.7
163 8 0 0 38.351 76.703 0.347 3.49 6 134.9 32.1
164 6 3 -1 38.934 77.869 0.351 3.4 12 1.8 0.0
165 6 3 1 38.934 77.869 0.351 3.4 12 3.9 0.1
166 0 0 5 39.145 78.289 0.353 3.37 2 282.0 45.3
167 8 0 -1 39.286 78.573 0.354 3.35 6 96.7 15.9
168 8 0 1 39.286 78.573 0.354 3.35 6 378.0 242.6
169 6 1 -3 39.356 78.713 0.354 3.34 12 68.5 15.9
170 6 1 3 39.356 78.713 0.354 3.34 12 35.3 4.2
171 7 2 0 39.41 78.819 0.355 3.33 12 14.0 0.7
172 1 0 -5 39.496 78.992 0.356 3.32 6 31.1 1.6
173 1 0 5 39.496 78.992 0.356 3.32 6 46.1 3.6
174 5 0 -4 39.549 79.099 0.356 3.31 6 36.4 2.2
175 5 0 4 39.549 79.099 0.356 3.31 6 55.0 5.1
176 7 1 -2 39.62 79.24 0.356 3.3 12 6.8 0.2
177 7 1 2 39.62 79.24 0.356 3.3 12 14.7 0.7
178 1 1 5 40.197 80.394 0.361 3.23 12 5.6 0.1
179 3 3 4 40.25 80.499 0.361 3.22 12 81.7 21.8
180 7 2 -1 40.338 80.676 0.362 3.21 12 1.3 0.0
181 7 2 1 40.338 80.676 0.362 3.21 12 27.7 2.5
182 2 0 -5 40.546 81.092 0.363 3.19 6 24.9 1.0
183 2 0 5 40.546 81.092 0.363 3.19 6 24.8 1.0
184 4 2 -4 40.599 81.198 0.364 3.18 12 5.6 0.1
185 4 2 4 40.599 81.198 0.364 3.18 12 1.8 0.0
186 5 4 -2 41.017 82.035 0.367 3.14 12 103.1 33.8
187 5 4 2 41.017 82.035 0.367 3.14 12 39.1 4.9
188 4 4 3 41.104 82.208 0.368 3.13 12 194.9 120.4
189 5 3 -3 41.452 82.904 0.37 3.09 12 8.8 0.2
190 5 3 3 41.452 82.904 0.37 3.09 12 26.2 2.1
191 7 0 -3 41.452 82.904 0.37 3.09 6 60.3 5.7
192 7 0 3 41.452 82.904 0.37 3.09 6 11.9 0.2
193 8 1 0 41.504 83.009 0.37 3.09 12 48.9 7.5
194 2 1 -5 41.59 83.18 0.371 3.08 12 31.3 3.0
195 2 1 5 41.59 83.18 0.371 3.08 12 22.2 1.5
196 5 1 -4 41.642 83.285 0.371 3.07 12 4.9 0.1
197 5 1 4 41.642 83.285 0.371 3.07 12 20.4 1.3
198 6 3 -2 41.712 83.425 0.372 3.07 12 3.6 0.0
199 6 3 2 41.712 83.425 0.372 3.07 12 3.0 0.0
200 8 0 -2 42.059 84.118 0.374 3.03 6 234.4 84.5
201 8 0 2 42.059 84.118 0.374 3.03 6 272.1 113.8
202 5 5 0 42.198 84.396 0.375 3.02 6 21.1 0.7
203 3 0 -5 42.283 84.566 0.376 3.01 6 46.2 3.3
204 3 0 5 42.283 84.566 0.376 3.01 6 79.4 9.6
205 8 1 -1 42.423 84.846 0.377 3.0 12 42.7 5.5
206 8 1 1 42.423 84.846 0.377 3.0 12 17.6 0.9
207 6 2 -3 42.492 84.983 0.378 2.99 12 6.6 0.1
208 6 2 3 42.492 84.983 0.378 2.99 12 10.1 0.3
209 6 4 0 42.544 85.088 0.378 2.99 12 14.5 0.6
210 7 2 -2 43.097 86.194 0.382 2.95 12 13.6 0.6
211 7 2 2 43.097 86.194 0.382 2.95 12 29.7 2.6
212 5 5 1 43.114 86.229 0.382 2.95 12 14.9 0.7
213 2 2 5 43.32 86.641 0.384 2.93 12 29.3 2.6
214 6 0 -4 43.373 86.745 0.384 2.93 6 16.1 0.4
215 6 0 4 43.373 86.745 0.384 2.93 6 14.3 0.3
216 6 4 -1 43.46 86.919 0.385 2.92 12 7.0 0.1
217 6 4 1 43.46 86.919 0.385 2.92 12 13.3 0.5
218 7 3 0 43.58 87.161 0.385 2.91 12 9.1 0.2
219 3 1 -5 43.665 87.331 0.386 2.91 12 4.7 0.1
220 3 1 5 43.665 87.331 0.386 2.91 12 19.9 1.2
221 4 3 -4 43.718 87.435 0.386 2.9 12 6.1 0.1
222 4 3 4 43.718 87.435 0.386 2.9 12 87.1 22.3
223 7 1 -3 44.218 88.436 0.39 2.87 12 13.3 0.5
224 7 1 3 44.218 88.436 0.39 2.87 12 13.0 0.5
225 9 0 0 44.27 88.541 0.39 2.87 6 111.7 18.2
226 5 2 -4 44.407 88.815 0.391 2.86 12 45.9 6.1
227 5 2 4 44.407 88.815 0.391 2.86 12 26.2 2.0
228 7 3 -1 44.494 88.989 0.392 2.86 12 25.9 1.9
229 7 3 1 44.494 88.989 0.392 2.86 12 20.7 1.2
230 4 0 -5 44.7 89.4 0.393 2.84 6 75.1 8.1
231 4 0 5 44.7 89.4 0.393 2.84 6 285.4 117.4
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 4.448 8.897 11.53243 248.6 11.0 11.2 5.6
2 0 0 1 7.253 14.507 7.0845 1651.4 73.0 74.4 5.6
3 1 1 0 7.72 15.441 6.65825 108.5 4.8 4.9 5.6
4 1 0 1 8.521 17.042 6.03646 220.1 9.7 9.9 5.6
5 2 0 0 8.924 17.848 5.76621 53.8 2.4 2.4 5.6
6 1 1 1 10.624 21.247 4.85179 69.1 3.1 3.1 5.6
7 2 0 1 11.537 23.075 4.47213 119.2 5.3 5.3 5.6
8 2 1 0 11.842 23.683 4.35885 76.3 3.4 3.4 5.6
9 2 1 1 13.942 27.884 3.71245 134.8 6.0 6.0 5.6
10 0 0 2 14.626 29.252 3.54225 557.1 24.6 24.8 5.6
11 1 0 2 15.317 30.633 3.38612 307.5 13.6 13.7 5.6
12 3 0 1 15.351 30.702 3.37878 28.2 1.2 1.3 5.6
13 2 2 0 15.586 31.171 3.32913 62.1 2.7 2.8 5.6
14 2 0 2 17.239 34.477 3.01823 51.9 2.3 2.3 5.7
15 2 2 1 17.269 34.539 3.01303 70.1 3.1 3.1 5.7
16 4 0 0 18.074 36.148 2.88311 234.8 10.4 10.4 5.7
17 2 1 2 18.989 37.977 2.74898 102.2 4.5 4.5 5.7
18 4 0 1 19.569 39.139 2.67044 2262.3 100.0 100.0 5.7
19 3 0 2 20.082 40.165 2.60495 22.7 1.0 1.0 5.7
20 4 1 1 22.159 44.319 2.37141 59.2 2.6 2.6 5.7
21 0 0 3 22.257 44.515 2.3615 59.4 2.6 2.6 5.7
22 4 0 2 23.579 47.158 2.23607 1236.4 54.7 54.2 5.7
23 2 1 3 25.517 51.035 2.07636 57.0 2.5 2.5 5.8
24 3 1 3 28.087 56.175 1.89981 58.1 2.6 2.5 5.8
25 4 0 3 29.315 58.629 1.82689 576.4 25.5 24.9 5.8
26 1 0 4 30.727 61.454 1.7506 45.0 2.0 1.9 5.8
27 4 4 0 32.504 65.007 1.66456 578.1 25.6 24.7 5.9
28 5 0 3 32.826 65.651 1.65004 49.6 2.2 2.1 5.9
29 4 4 1 33.503 67.007 1.62043 386.5 17.1 16.5 5.9
30 3 3 3 33.578 67.156 1.61726 26.0 1.1 1.1 5.9
31 4 0 4 36.349 72.698 1.50912 365.3 16.1 15.4 6.0
32 4 4 2 36.422 72.844 1.50652 114.6 5.1 4.8 6.0
33 5 3 2 36.782 73.564 1.49382 30.4 1.3 1.3 6.0
34 4 1 4 38.138 76.276 1.44838 49.2 2.2 2.1 6.0
35 8 0 0 38.351 76.703 1.44155 32.1 1.4 1.3 6.0
36 0 0 5 39.145 78.289 1.4169 45.3 2.0 1.9 6.0
37 8 0 1 39.286 78.573 1.41261 258.4 11.4 10.8 6.0
38 5 4 2 41.017 82.035 1.36291 38.7 1.7 1.6 6.1
39 4 4 3 41.104 82.208 1.36054 120.4 5.3 5.0 6.1
40 8 0 2 42.059 84.118 1.33522 198.3 8.8 8.2 6.1
41 4 0 5 44.7 89.4 1.27163 125.6 5.6 5.1 6.2
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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