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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CHESTERMANITE
1, s-orthopinakiolite
Mg(2.25)Al(0.16)Fe(0.43)Ti(0.02)Sb(0.13)O(2)BO(3)
Orthorhombic P bam Z = 8
R =0.043 NR =2539
5 .12 .1994
Ref.Str.:
Alfredsson V., Bovin J.-O., Norrestam R., Terasaki O. (1991)
* Acta Chem. Scand., 45, 8, 797-804
Reserv:
T.V.Ush.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 18.525 alpha = 90.0
b = 12.272 beta = 90.0
c = 3.0218 gamma = 90.0
Unit cell volume (cub. angs.) = 686.97
Molar volume ( cub.cm/mol.) = 51.72
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 0.56 Sb = 0.48, Mg = 0.52
2 0.0 0.5 0.0 0.87 Fe = 0.24, Mg = 0.75
3 0.1247 0.1708 0.5 0.81 Mg = 1.00
4 0.1275 0.3893 0.0 0.82 Fe = 0.19, Mg = 0.81
5 0.257 0.271 0.0 0.75 Fe = 0.46, Mg = 0.54
6 0.3746 0.1089 0.5 0.84 Mg = 1.00
7 0.3728 0.3885 0.5 0.86 Mg = 1.00
8 0.0686 0.0317 0.5 0.96 O = 1.00
9 0.0629 0.2472 0.0 0.86 O = 1.00
10 0.0702 0.4629 0.5 1.24 O = 1.00
11 0.1991 0.1266 0.0 0.92 O = 1.00
12 0.1834 0.3137 0.5 1.21 O = 1.00
13 0.3117 0.0313 0.0 0.88 O = 1.00
14 0.3208 0.2454 0.5 1.07 O = 1.00
15 0.3006 0.4321 0.0 0.85 O = 1.00
16 0.4507 0.1525 0.0 0.91 O = 1.00
17 0.45 0.3474 0.0 0.9 O = 1.00
18 0.9885 0.2513 0.0 0.82 B = 1.00
19 0.2373 0.0293 0.0 0.8 B = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.0 0.5 0.0
3 3 0.1247 0.1708 0.5
4 4 0.1275 0.3893 0.0
5 5 0.257 0.271 0.0
6 6 0.3746 0.1089 0.5
7 7 0.3728 0.3885 0.5
8 8 0.0686 0.0317 0.5
9 9 0.0629 0.2472 0.0
10 10 0.0702 0.4629 0.5
11 11 0.1991 0.1266 0.0
12 12 0.1834 0.3137 0.5
13 13 0.3117 0.0313 0.0
14 14 0.3208 0.2454 0.5
15 15 0.3006 0.4321 0.0
16 16 0.4507 0.1525 0.0
17 17 0.45 0.3474 0.0
18 18 0.9885 0.2513 0.0
19 19 0.2373 0.0293 0.0
20 3 0.8753 0.8292 0.5
21 4 0.8725 0.6107 0.0
22 5 0.743 0.729 0.0
23 6 0.6254 0.8911 0.5
24 7 0.6272 0.6115 0.5
25 8 0.9314 0.9683 0.5
26 9 0.9371 0.7528 0.0
27 10 0.9298 0.5371 0.5
28 11 0.8009 0.8734 0.0
29 12 0.8166 0.6863 0.5
30 13 0.6883 0.9687 0.0
31 14 0.6792 0.7546 0.5
32 15 0.6994 0.5679 0.0
33 16 0.5493 0.8475 0.0
34 17 0.55 0.6526 0.0
35 18 0.0115 0.7487 0.0
36 19 0.7627 0.9707 0.0
37 1 0.5 0.5 0.0
38 2 0.5 0.0 0.0
39 3 0.3753 0.6708 0.5
40 4 0.3725 0.8893 0.0
41 5 0.243 0.771 0.0
42 6 0.1254 0.6089 0.5
43 7 0.1272 0.8885 0.5
44 8 0.4314 0.5317 0.5
45 9 0.4371 0.7472 0.0
46 10 0.4298 0.9629 0.5
47 11 0.3009 0.6266 0.0
48 12 0.3166 0.8137 0.5
49 13 0.1883 0.5313 0.0
50 14 0.1792 0.7454 0.5
51 15 0.1994 0.9321 0.0
52 16 0.0493 0.6525 0.0
53 17 0.05 0.8474 0.0
54 18 0.5115 0.7513 0.0
55 19 0.2627 0.5293 0.0
56 3 0.6247 0.3292 0.5
57 4 0.6275 0.1107 0.0
58 5 0.757 0.229 0.0
59 6 0.8746 0.3911 0.5
60 7 0.8728 0.1115 0.5
61 8 0.5686 0.4683 0.5
62 9 0.5629 0.2528 0.0
63 10 0.5702 0.0371 0.5
64 11 0.6991 0.3734 0.0
65 12 0.6834 0.1863 0.5
66 13 0.8117 0.4687 0.0
67 14 0.8208 0.2546 0.5
68 15 0.8006 0.0679 0.0
69 16 0.9507 0.3475 0.0
70 17 0.95 0.1526 0.0
71 18 0.4885 0.2487 0.0
72 19 0.7373 0.4707 0.0
X-ray density (g/cm cub.) = 3.62
MU (1/cm) = 230.34 Mass attenuation coefficient (cm**2/g) = 63.55
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Sb ,Mg 2.712 6
2.0122 8
2.0122 8
2.0122 8
2.0122 8
2.0893 17
2.0893 17
2 Fe ,Mg 2.592 6
2.0448 10
2.0448 10
2.0448 10
2.0448 10
2.0824 16
2.0824 16
3 Mg 2.52 6
1.9985 8
2.1148 9
2.1148 9
2.1158 11
2.1158 11
2.0635 12
4 Fe ,Mg 2.592 6
2.115 9
2.0556 10
2.0556 10
2.0533 12
2.0533 12
2.0749 13
5 Fe ,Mg 2.592 6
2.0714 11
2.1015 12
2.1015 12
1.9438 14
1.9438 14
2.1356 15
6 Mg 2.52 6
2.1325 13
2.1325 13
1.9492 14
2.1346 16
2.1346 16
2.063 10
7 Mg 2.52 6
2.003 14
2.0876 15
2.0876 15
2.1407 17
2.1407 17
2.0656 8
8 O 3.264 13
3.0218 8
3.0218 8
3.0476 9
3.0476 9
3.0795 11
3.0795 11
2.6581 8
3.1061 15
3.1061 15
2.7417 17
2.7417 17
3.0514 17
3.0514 17
9 O 3.264 11
3.0476 8
3.0476 8
3.0218 9
3.0218 9
3.0509 10
3.0509 10
2.9251 11
2.8163 12
2.8163 12
2.4156 16
2.3921 17
10 O 3.264 12
3.0509 9
3.0509 9
3.0218 10
3.0218 10
2.7839 12
2.7557 10
2.7882 13
2.7882 13
2.8012 16
2.8012 16
3.0313 16
3.0313 16
11 O 3.264 11
3.0795 8
3.0795 8
2.9251 9
3.0218 11
3.0218 11
2.764 12
2.764 12
2.3914 13
3.0808 14
3.0808 14
2.3869 15
12 O 3.264 12
2.8163 9
2.8163 9
2.7839 10
2.764 11
2.764 11
3.0218 12
3.0218 12
2.6798 14
3.0179 15
3.0179 15
3.0695 13
3.0695 13
13 O 3.264 11
2.3914 11
3.0218 13
3.0218 13
3.0356 14
3.0356 14
2.9737 16
2.7882 10
2.7882 10
3.0695 12
3.0695 12
2.4104 15
14 O 3.264 13
3.0808 11
3.0808 11
2.6798 12
3.0356 13
3.0356 13
3.0218 14
3.0218 14
2.7699 15
2.7699 15
3.0616 16
3.0616 16
3.0949 17
3.0949 17
15 O 3.264 11
3.0179 12
3.0179 12
2.7699 14
2.7699 14
3.0218 15
3.0218 15
2.9564 17
3.1061 8
3.1061 8
2.3869 11
2.4104 13
16 O 3.264 11
2.9737 13
3.0616 14
3.0616 14
3.0218 16
3.0218 16
2.3918 17
2.8012 10
2.8012 10
2.4156 9
3.0313 10
3.0313 10
17 O 3.264 11
3.0949 14
3.0949 14
2.9564 15
2.3918 16
3.0218 17
3.0218 17
2.7417 8
2.7417 8
3.0514 8
3.0514 8
2.3921 9
18 B 1.872 3
1.3792 9
1.3726 16
1.4056 17
19 B 1.872 3
1.388 11
1.3785 13
1.3841 15
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 1 0 5.016 10.031 0.049 258.67 4 16.6 60.8
2 2 0 0 5.542 11.083 0.054 211.49 2 14.8 19.7
3 2 1 0 6.949 13.898 0.068 133.67 4 10.3 12.1
4 0 2 0 8.382 16.764 0.081 91.18 2 20.7 16.6
5 1 2 0 8.833 17.667 0.086 81.88 4 25.0 43.5
6 3 1 0 9.332 18.664 0.091 73.13 4 39.7 97.9
7 2 2 0 10.07 20.141 0.098 62.5 4 110.0 641.5
8 4 0 0 11.136 22.272 0.108 50.72 2 18.3 7.2
9 3 2 0 11.859 23.718 0.115 44.48 4 0.3 0.0
10 4 1 0 11.913 23.827 0.115 44.05 4 1.4 0.1
11 1 3 0 12.94 25.879 0.125 37.03 4 15.8 7.8
12 2 3 0 13.83 27.659 0.134 32.16 4 24.2 16.0
13 4 2 0 14.003 28.006 0.135 31.32 4 15.8 6.6
14 5 1 0 14.607 29.213 0.141 28.63 4 55.7 75.2
15 3 3 0 15.206 30.411 0.147 26.27 4 43.8 42.7
16 5 2 0 16.381 32.761 0.158 22.37 4 7.6 1.1
17 6 0 0 16.84 33.68 0.162 21.07 2 25.9 6.0
18 0 4 0 16.95 33.901 0.163 20.77 2 52.1 23.9
19 4 3 0 16.962 33.924 0.163 20.74 4 11.1 2.2
20 1 4 0 17.188 34.377 0.165 20.15 4 14.0 3.4
21 0 0 1 17.218 34.435 0.165 20.08 2 141.7 170.8
22 6 1 0 17.381 34.763 0.167 19.67 4 43.8 31.9
23 2 4 0 17.886 35.772 0.172 18.47 4 31.1 15.1
24 1 1 1 17.978 35.955 0.173 18.27 8 0.6 0.0
25 2 0 1 18.141 36.282 0.174 17.91 4 15.9 3.8
26 2 1 1 18.649 37.298 0.179 16.85 8 25.8 19.0
27 6 2 0 18.924 37.848 0.181 16.32 4 77.3 82.6
28 3 4 0 18.999 37.997 0.182 16.18 4 69.1 65.5
29 5 3 0 19.009 38.019 0.182 16.16 4 29.4 11.8
30 0 2 1 19.266 38.531 0.184 15.68 4 25.1 8.4
31 1 2 1 19.479 38.958 0.186 15.31 8 33.5 29.0
32 3 1 1 19.725 39.45 0.189 14.89 8 39.6 39.6
33 2 2 1 20.108 40.216 0.192 14.26 8 1.6 0.1
34 7 1 0 20.228 40.456 0.193 14.08 4 13.6 2.2
35 4 4 0 20.47 40.94 0.195 13.71 4 223.7 581.5
36 4 0 1 20.698 41.396 0.198 13.37 4 243.7 673.4
37 3 2 1 21.121 42.243 0.201 12.78 8 47.2 48.2
38 4 1 1 21.154 42.308 0.202 12.74 8 21.8 10.3
39 6 3 0 21.282 42.564 0.203 12.57 4 22.6 5.4
40 1 5 0 21.569 43.137 0.205 12.19 4 52.6 28.6
41 7 2 0 21.597 43.195 0.206 12.16 4 12.4 1.6
42 1 3 1 21.787 43.574 0.207 11.92 8 43.1 37.5
43 2 5 0 22.149 44.297 0.211 11.49 4 10.2 1.0
44 5 4 0 22.242 44.485 0.212 11.38 4 47.3 21.6
45 2 3 1 22.363 44.725 0.213 11.24 8 40.4 31.0
46 4 2 1 22.477 44.955 0.214 11.11 8 4.5 0.4
47 8 0 0 22.723 45.445 0.216 10.84 2 86.4 34.3
48 5 1 1 22.884 45.767 0.217 10.67 8 80.6 117.4
49 3 5 0 23.089 46.178 0.219 10.46 4 28.8 7.3
50 8 1 0 23.147 46.294 0.22 10.4 4 19.2 3.3
51 3 3 1 23.296 46.593 0.221 10.25 8 27.6 13.2
52 7 3 0 23.738 47.475 0.225 9.82 4 27.5 6.3
53 5 2 1 24.132 48.264 0.229 9.46 8 29.5 14.0
54 6 4 0 24.268 48.536 0.23 9.34 4 11.0 1.0
55 4 5 0 24.359 48.717 0.231 9.26 4 164.3 212.0
56 8 2 0 24.385 48.77 0.231 9.24 4 19.6 3.0
57 6 0 1 24.468 48.935 0.232 9.17 4 19.1 2.8
58 0 4 1 24.549 49.098 0.232 9.1 4 98.2 74.3
59 4 3 1 24.558 49.115 0.232 9.09 8 35.1 19.0
60 1 4 1 24.725 49.45 0.234 8.95 8 19.4 5.7
61 6 1 1 24.869 49.738 0.235 8.84 8 73.2 80.4
62 2 4 1 25.249 50.497 0.238 8.54 8 17.1 4.2
63 5 5 0 25.922 51.843 0.244 8.04 4 57.2 22.3
64 0 6 0 25.933 51.866 0.244 8.03 2 13.8 0.7
65 6 2 1 26.045 52.091 0.245 7.95 8 182.3 448.1
66 1 6 0 26.102 52.205 0.246 7.91 4 18.1 2.2
67 3 4 1 26.104 52.207 0.246 7.91 8 9.6 1.2
68 5 3 1 26.112 52.224 0.246 7.91 8 49.3 32.6
69 9 1 0 26.144 52.288 0.246 7.88 4 39.5 10.4
70 8 3 0 26.351 52.702 0.248 7.74 4 16.3 1.8
71 7 4 0 26.51 53.02 0.25 7.64 4 13.9 1.3
72 2 6 0 26.606 53.212 0.25 7.58 4 114.0 83.5
73 7 1 1 27.075 54.15 0.254 7.28 8 33.9 14.2
74 4 4 1 27.269 54.538 0.256 7.16 8 77.1 72.2
75 9 2 0 27.281 54.562 0.256 7.16 4 22.9 3.2
76 3 6 0 27.431 54.862 0.258 7.07 4 65.4 25.6
77 6 5 0 27.746 55.492 0.26 6.89 4 18.8 2.1
78 6 3 1 27.928 55.855 0.262 6.79 8 116.9 157.3
79 1 5 1 28.162 56.325 0.264 6.66 8 31.3 11.0
80 7 2 1 28.186 56.372 0.264 6.64 8 71.5 57.5
81 4 6 0 28.559 57.118 0.267 6.45 4 51.5 14.5
82 2 5 1 28.641 57.283 0.268 6.41 8 9.2 0.9
83 5 4 1 28.719 57.439 0.269 6.37 8 22.5 5.5
84 10 0 0 28.871 57.742 0.27 6.29 2 11.1 0.3
85 8 4 0 28.943 57.887 0.271 6.26 4 17.2 1.6
86 9 3 0 29.109 58.217 0.272 6.18 4 2.7 0.0
87 8 0 1 29.12 58.241 0.272 6.17 4 39.9 8.3
88 10 1 0 29.23 58.459 0.273 6.12 4 26.9 3.8
89 3 5 1 29.428 58.857 0.275 6.03 8 12.9 1.7
90 8 1 1 29.477 58.954 0.275 6.01 8 3.2 0.1
91 7 5 0 29.804 59.608 0.278 5.86 4 67.9 22.9
92 5 6 0 29.969 59.938 0.279 5.79 4 53.5 14.0
93 7 3 1 29.978 59.956 0.279 5.78 8 77.0 58.1
94 10 2 0 30.289 60.578 0.282 5.65 4 110.4 58.3
95 6 4 1 30.431 60.862 0.283 5.59 8 24.2 5.5
96 4 5 1 30.509 61.018 0.284 5.56 8 38.7 14.1
97 8 2 1 30.531 61.063 0.284 5.55 8 32.1 9.7
98 1 7 0 30.829 61.659 0.286 5.43 4 29.3 3.9
99 2 7 0 31.283 62.566 0.29 5.26 4 61.4 16.8
100 9 4 0 31.553 63.107 0.293 5.16 4 7.1 0.2
101 6 6 0 31.639 63.279 0.293 5.13 4 67.1 19.6
102 5 5 1 31.866 63.732 0.295 5.05 8 9.6 0.8
103 0 6 1 31.876 63.751 0.295 5.05 4 7.6 0.2
104 10 3 0 32.008 64.017 0.296 5.0 4 6.1 0.2
105 1 6 1 32.024 64.049 0.296 5.0 8 9.3 0.7
106 3 7 0 32.03 64.061 0.296 5.0 4 19.8 1.7
107 9 1 1 32.061 64.122 0.297 4.99 8 14.4 1.7
108 8 5 0 32.077 64.153 0.297 4.98 4 20.4 1.7
109 8 3 1 32.243 64.486 0.298 4.92 8 5.9 0.3
110 7 4 1 32.384 64.767 0.299 4.88 8 48.0 19.0
111 11 1 0 32.419 64.837 0.3 4.87 4 12.3 0.6
112 2 6 1 32.468 64.937 0.3 4.85 8 86.4 61.3
113 4 7 0 33.061 66.123 0.305 4.67 4 3.6 0.1
114 9 2 1 33.067 66.135 0.305 4.66 8 66.4 34.9
115 3 6 1 33.201 66.403 0.306 4.62 8 47.7 17.9
116 11 2 0 33.419 66.839 0.308 4.56 4 13.5 0.7
117 6 5 1 33.483 66.965 0.308 4.54 8 1.8 0.0
118 7 6 0 33.553 67.105 0.309 4.52 4 3.9 0.1
119 4 6 1 34.214 68.428 0.314 4.34 8 42.3 13.1
120 10 4 0 34.335 68.67 0.315 4.31 4 33.6 4.1
121 5 7 0 34.363 68.727 0.316 4.3 4 9.1 0.3
122 10 0 1 34.496 68.992 0.317 4.27 4 16.3 1.0
123 9 5 0 34.551 69.102 0.317 4.26 4 70.5 17.9
124 8 4 1 34.562 69.123 0.317 4.25 8 165.2 196.7
125 9 3 1 34.712 69.423 0.318 4.21 8 61.0 26.5
126 10 1 1 34.821 69.643 0.319 4.19 8 3.4 0.1
127 11 3 0 35.056 70.111 0.321 4.13 4 31.2 3.4
128 7 5 1 35.345 70.69 0.323 4.06 8 39.3 10.6
129 12 0 0 35.409 70.818 0.324 4.05 2 30.1 1.6
130 5 6 1 35.496 70.992 0.325 4.03 8 45.3 14.0
131 0 8 0 35.668 71.336 0.326 3.99 2 142.3 34.2
132 8 6 0 35.696 71.392 0.326 3.99 4 0.2 0.0
133 12 1 0 35.731 71.461 0.326 3.98 4 9.0 0.3
134 10 2 1 35.789 71.579 0.327 3.96 8 134.2 121.1
135 1 8 0 35.809 71.618 0.327 3.96 4 83.0 23.1
136 6 7 0 35.924 71.849 0.328 3.94 4 45.5 6.9
137 2 8 0 36.23 72.461 0.33 3.87 4 49.9 8.2
138 1 7 1 36.287 72.573 0.331 3.86 8 0.8 0.0
139 0 0 2 36.299 72.599 0.331 3.86 2 350.8 201.1
140 12 2 0 36.688 73.377 0.334 3.78 4 19.2 1.2
141 2 7 1 36.706 73.411 0.334 3.78 8 171.7 188.7
142 1 1 2 36.757 73.514 0.335 3.77 8 13.3 1.1
143 2 0 2 36.858 73.715 0.335 3.75 4 11.6 0.4
144 3 8 0 36.928 73.856 0.336 3.73 4 24.0 1.8
145 9 4 1 36.957 73.913 0.336 3.73 8 41.3 10.8
146 6 6 1 37.036 74.073 0.337 3.71 8 84.5 44.9
147 2 1 2 37.174 74.349 0.338 3.69 8 6.1 0.2
148 10 5 0 37.224 74.448 0.338 3.68 4 33.5 3.5
149 11 4 0 37.292 74.584 0.339 3.67 4 47.9 7.1
150 10 3 1 37.38 74.759 0.339 3.65 8 132.2 108.1
151 3 7 1 37.4 74.8 0.34 3.65 8 46.3 13.3
152 8 5 1 37.443 74.886 0.34 3.64 8 42.4 11.1
153 0 2 2 37.567 75.134 0.341 3.62 4 15.3 0.7
154 1 2 2 37.705 75.41 0.342 3.59 8 15.4 1.5
155 7 7 0 37.734 75.468 0.342 3.59 4 34.9 3.7
156 11 1 1 37.763 75.525 0.342 3.58 8 44.8 12.2
157 3 1 2 37.866 75.731 0.343 3.57 8 27.4 4.5
158 4 8 0 37.897 75.794 0.343 3.56 4 36.6 4.0
159 9 6 0 38.062 76.123 0.345 3.53 4 18.3 1.0
160 2 2 2 38.118 76.237 0.345 3.52 8 74.6 33.3
161 12 3 0 38.265 76.529 0.346 3.5 4 16.7 0.8
162 4 7 1 38.365 76.73 0.347 3.49 8 2.0 0.0
163 4 0 2 38.514 77.029 0.348 3.46 4 6.0 0.1
164 11 2 1 38.702 77.404 0.35 3.43 8 21.4 2.7
165 3 2 2 38.804 77.608 0.35 3.42 8 1.6 0.0
166 4 1 2 38.826 77.653 0.35 3.41 8 2.7 0.0
167 7 6 1 38.827 77.655 0.35 3.41 8 11.6 0.8
168 5 8 0 39.131 78.261 0.353 3.37 4 8.8 0.2
169 13 1 0 39.191 78.382 0.353 3.36 4 33.4 3.2
170 1 3 2 39.267 78.535 0.354 3.35 8 12.5 0.9
171 10 4 1 39.567 79.135 0.356 3.31 8 29.1 4.7
172 5 7 1 39.594 79.188 0.356 3.31 8 16.7 1.6
173 2 3 2 39.676 79.351 0.357 3.3 8 15.7 1.4
174 4 2 2 39.758 79.516 0.358 3.29 8 12.9 0.9
175 9 5 1 39.772 79.545 0.358 3.28 8 27.3 4.2
176 8 7 0 39.787 79.574 0.358 3.28 4 10.0 0.3
177 5 1 2 40.052 80.103 0.36 3.25 8 35.4 6.9
178 11 5 0 40.1 80.201 0.36 3.24 4 49.8 6.8
179 13 2 0 40.12 80.241 0.36 3.24 4 0.7 0.0
180 11 3 1 40.253 80.505 0.361 3.22 8 29.0 4.6
181 3 3 2 40.354 80.708 0.362 3.21 8 30.6 5.1
182 12 4 0 40.438 80.876 0.363 3.2 4 206.0 115.2
183 12 0 1 40.59 81.179 0.364 3.18 4 72.9 14.3
184 6 8 0 40.624 81.248 0.364 3.18 4 36.2 3.5
185 10 6 0 40.651 81.301 0.364 3.18 4 53.3 7.6
186 0 8 1 40.838 81.676 0.366 3.16 4 98.9 26.2
187 8 6 1 40.864 81.729 0.366 3.15 8 11.4 0.7
188 12 1 1 40.898 81.795 0.366 3.15 8 8.8 0.4
189 1 8 1 40.973 81.946 0.367 3.14 8 58.5 18.2
190 5 2 2 40.976 81.952 0.367 3.14 8 3.4 0.1
191 6 7 1 41.083 82.167 0.367 3.13 8 51.3 14.0
192 1 9 0 41.129 82.257 0.368 3.12 4 10.1 0.3
193 6 0 2 41.23 82.461 0.368 3.11 4 19.0 1.0
194 0 4 2 41.292 82.585 0.369 3.11 4 27.1 1.9
195 4 3 2 41.299 82.598 0.369 3.11 8 7.1 0.3
196 2 8 1 41.377 82.754 0.37 3.1 8 50.3 13.3
197 1 4 2 41.427 82.854 0.37 3.09 8 5.9 0.2
198 2 9 0 41.533 83.065 0.371 3.08 4 4.6 0.1
199 6 1 2 41.537 83.074 0.371 3.08 8 26.1 3.6
200 13 3 0 41.658 83.317 0.372 3.07 4 29.9 2.3
201 12 2 1 41.818 83.636 0.373 3.06 8 7.4 0.3
202 2 4 2 41.83 83.661 0.373 3.05 8 21.9 2.5
203 3 8 1 42.049 84.099 0.374 3.03 8 45.5 10.6
204 9 7 0 42.081 84.162 0.375 3.03 4 9.5 0.2
205 3 9 0 42.205 84.409 0.376 3.02 4 50.0 6.4
206 10 5 1 42.335 84.671 0.376 3.01 8 15.0 1.2
207 7 8 0 42.374 84.748 0.377 3.0 4 47.3 5.7
208 11 4 1 42.401 84.803 0.377 3.0 8 20.4 2.1
209 6 2 2 42.455 84.911 0.377 3.0 8 60.2 18.4
210 3 4 2 42.502 85.003 0.378 2.99 8 43.5 9.6
211 5 3 2 42.508 85.016 0.378 2.99 8 22.3 2.5
212 14 0 0 42.53 85.06 0.378 2.99 2 30.2 1.2
213 7 7 1 42.83 85.66 0.38 2.97 8 24.4 3.0
214 14 1 0 42.835 85.671 0.38 2.97 4 30.2 2.3
215 4 8 1 42.988 85.976 0.381 2.95 8 71.2 25.4
216 4 9 0 43.143 86.285 0.382 2.94 4 29.8 2.2
217 9 6 1 43.148 86.296 0.382 2.94 8 3.8 0.1
218 12 5 0 43.195 86.391 0.383 2.94 4 67.7 11.4
219 7 1 2 43.281 86.562 0.383 2.93 8 3.2 0.1
220 12 3 1 43.346 86.691 0.384 2.93 8 10.5 0.5
221 4 4 2 43.439 86.878 0.384 2.92 8 152.7 115.4
222 11 6 0 43.472 86.943 0.385 2.92 4 20.6 1.1
223 14 2 0 43.75 87.5 0.387 2.9 4 98.6 23.9
224 13 4 0 43.796 87.592 0.387 2.9 4 53.5 7.0
225 6 3 2 43.98 87.961 0.388 2.89 8 17.8 1.6
226 1 5 2 44.175 88.351 0.39 2.87 8 40.4 7.9
227 5 8 1 44.192 88.383 0.39 2.87 8 24.0 2.8
228 7 2 2 44.195 88.39 0.39 2.87 8 8.7 0.4
229 13 1 1 44.251 88.502 0.39 2.87 8 37.0 6.7
230 5 9 0 44.346 88.692 0.391 2.86 4 60.1 8.8
231 8 8 0 44.381 88.762 0.391 2.86 4 97.0 22.8
232 2 5 2 44.576 89.153 0.392 2.85 8 8.8 0.4
233 10 7 0 44.624 89.248 0.393 2.85 4 32.3 2.5
234 5 4 2 44.642 89.284 0.393 2.85 8 33.9 5.5
235 8 7 1 44.836 89.671 0.394 2.84 8 12.3 0.7
236 8 0 2 44.981 89.963 0.395 2.83 4 87.9 18.5
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 1 0 5.016 10.031 10.23076 60.8 9.0 9.2 5.6
2 2 0 0 5.542 11.083 9.2625 19.7 2.9 3.0 5.6
3 2 1 0 6.949 13.898 7.39305 12.1 1.8 1.8 5.6
4 0 2 0 8.382 16.764 6.136 16.6 2.5 2.5 5.6
5 1 2 0 8.833 17.667 5.82479 43.5 6.5 6.6 5.6
6 3 1 0 9.332 18.664 5.51606 97.9 14.5 14.8 5.6
7 2 2 0 10.07 20.141 5.11538 641.5 95.3 97.0 5.6
8 4 0 0 11.136 22.272 4.63125 7.2 1.1 1.1 5.6
9 1 3 0 12.94 25.879 3.99444 7.8 1.2 1.2 5.6
10 2 3 0 13.83 27.659 3.74199 16.0 2.4 2.4 5.6
11 5 1 0 14.607 29.213 3.54688 75.2 11.2 11.3 5.6
12 3 3 0 15.206 30.411 3.41025 42.7 6.3 6.4 5.6
13 0 4 0 16.95 33.901 3.068 26.1 3.9 3.9 5.7
14 0 0 1 17.218 34.435 3.0218 170.8 25.4 25.5 5.7
15 6 1 0 17.381 34.763 2.99419 31.9 4.7 4.8 5.7
16 2 4 0 17.886 35.772 2.91239 15.1 2.2 2.3 5.7
17 2 1 1 18.649 37.298 2.79717 19.0 2.8 2.8 5.7
18 6 2 0 18.924 37.848 2.75803 82.6 12.3 12.3 5.7
19 3 4 0 18.999 37.997 2.74756 77.3 11.5 11.5 5.7
20 0 2 1 19.266 38.531 2.7109 8.4 1.2 1.2 5.7
21 1 2 1 19.479 38.958 2.68233 29.0 4.3 4.3 5.7
22 3 1 1 19.725 39.45 2.65019 39.6 5.9 5.9 5.7
23 4 4 0 20.47 40.94 2.55769 581.5 86.3 86.4 5.7
24 4 0 1 20.698 41.396 2.53074 673.4 100.0 100.0 5.7
25 3 2 1 21.121 42.243 2.48223 48.2 7.2 7.1 5.7
26 4 1 1 21.154 42.308 2.47858 10.3 1.5 1.5 5.7
27 1 5 0 21.569 43.137 2.43314 28.6 4.2 4.2 5.7
28 1 3 1 21.787 43.574 2.4099 37.5 5.6 5.6 5.7
29 5 4 0 22.242 44.485 2.36301 21.6 3.2 3.2 5.7
30 2 3 1 22.363 44.725 2.35096 31.0 4.6 4.6 5.7
31 8 0 0 22.723 45.445 2.31562 34.3 5.1 5.1 5.7
32 5 1 1 22.884 45.767 2.3002 117.4 17.4 17.3 5.7
33 3 5 0 23.089 46.178 2.28083 7.3 1.1 1.1 5.7
34 3 3 1 23.296 46.593 2.26166 13.2 2.0 2.0 5.7
35 5 2 1 24.132 48.264 2.1878 14.0 2.1 2.1 5.7
36 4 5 0 24.359 48.717 2.16867 215.0 31.9 31.7 5.7
37 0 4 1 24.549 49.098 2.15288 93.3 13.9 13.7 5.7
38 6 1 1 24.869 49.738 2.12691 80.4 11.9 11.8 5.7
39 5 5 0 25.922 51.843 2.04615 22.9 3.4 3.4 5.8
40 6 2 1 26.045 52.091 2.0371 448.1 66.5 65.7 5.8
41 5 3 1 26.112 52.224 2.03227 36.0 5.3 5.3 5.8
42 9 1 0 26.144 52.288 2.02998 10.4 1.5 1.5 5.8
43 2 6 0 26.606 53.212 1.99722 83.5 12.4 12.2 5.8
44 7 1 1 27.075 54.15 1.96518 14.2 2.1 2.1 5.8
45 4 4 1 27.269 54.538 1.95226 75.4 11.2 11.0 5.8
46 3 6 0 27.431 54.862 1.9416 25.6 3.8 3.7 5.8
47 6 3 1 27.928 55.855 1.90979 157.3 23.4 23.0 5.8
48 7 2 1 28.186 56.372 1.89369 68.6 10.2 10.0 5.8
49 4 6 0 28.559 57.118 1.87099 14.5 2.2 2.1 5.8
50 8 0 1 29.12 58.241 1.83801 8.3 1.2 1.2 5.8
51 7 5 0 29.804 59.608 1.79958 22.9 3.4 3.3 5.8
52 7 3 1 29.978 59.956 1.79012 72.2 10.7 10.5 5.8
53 10 2 0 30.289 60.578 1.77344 58.3 8.7 8.5 5.8
54 4 5 1 30.509 61.018 1.76189 23.8 3.5 3.5 5.8
55 2 7 0 31.283 62.566 1.72256 16.8 2.5 2.4 5.8
56 6 6 0 31.639 63.279 1.70513 19.6 2.9 2.8 5.9
57 7 4 1 32.384 64.767 1.67006 19.0 2.8 2.7 5.9
58 2 6 1 32.468 64.937 1.66618 61.3 9.1 8.8 5.9
59 9 2 1 33.067 66.135 1.63933 34.9 5.2 5.0 5.9
60 3 6 1 33.201 66.403 1.63347 17.9 2.7 2.6 5.9
61 4 6 1 34.214 68.428 1.59076 13.1 2.0 1.9 5.9
62 8 4 1 34.562 69.123 1.57672 214.6 31.9 30.7 5.9
63 9 3 1 34.712 69.423 1.57076 26.5 3.9 3.8 5.9
64 7 5 1 35.345 70.69 1.54617 10.6 1.6 1.5 5.9
65 5 6 1 35.496 70.992 1.54046 14.0 2.1 2.0 5.9
66 0 8 0 35.668 71.336 1.534 34.2 5.1 4.9 5.9
67 10 2 1 35.789 71.579 1.52949 144.2 21.4 20.5 5.9
68 6 7 0 35.924 71.849 1.52452 6.9 1.0 1.0 5.9
69 2 8 0 36.23 72.461 1.51339 8.2 1.2 1.2 5.9
70 0 0 2 36.299 72.599 1.5109 201.1 29.9 28.6 6.0
71 2 7 1 36.706 73.411 1.49649 189.9 28.2 26.9 6.0
72 9 4 1 36.957 73.913 1.48776 12.6 1.9 1.8 6.0
73 6 6 1 37.036 74.073 1.48502 44.9 6.7 6.4 6.0
74 11 4 0 37.292 74.584 1.4763 7.1 1.1 1.0 6.0
75 10 3 1 37.38 74.759 1.47335 121.4 18.0 17.2 6.0
76 8 5 1 37.443 74.886 1.47121 11.1 1.6 1.6 6.0
77 11 1 1 37.763 75.525 1.4606 17.3 2.6 2.4 6.0
78 2 2 2 38.118 76.237 1.44902 33.3 4.9 4.7 6.0
79 5 1 2 40.052 80.103 1.39004 6.9 1.0 1.0 6.0
80 11 5 0 40.1 80.201 1.38863 6.8 1.0 1.0 6.0
81 12 4 0 40.438 80.876 1.37901 115.2 17.1 16.1 6.1
82 12 0 1 40.59 81.179 1.37474 14.3 2.1 2.0 6.1
83 10 6 0 40.651 81.301 1.37304 11.2 1.7 1.6 6.1
84 0 8 1 40.838 81.676 1.36784 26.9 4.0 3.7 6.1
85 1 8 1 40.973 81.946 1.36413 18.3 2.7 2.5 6.1
86 6 7 1 41.083 82.167 1.36111 14.0 2.1 1.9 6.1
87 2 8 1 41.377 82.754 1.35317 13.3 2.0 1.9 6.1
88 3 8 1 42.049 84.099 1.33547 10.6 1.6 1.5 6.1
89 7 8 0 42.374 84.748 1.32716 7.8 1.2 1.1 6.1
90 6 2 2 42.455 84.911 1.32509 18.4 2.7 2.6 6.1
91 3 4 2 42.502 85.003 1.32393 13.3 2.0 1.8 6.1
92 4 8 1 42.988 85.976 1.31182 25.4 3.8 3.5 6.1
93 12 5 0 43.195 86.391 1.30676 11.4 1.7 1.6 6.1
94 4 4 2 43.439 86.878 1.30088 115.4 17.1 15.9 6.1
95 14 2 0 43.75 87.5 1.29348 23.9 3.5 3.3 6.2
96 13 4 0 43.796 87.592 1.2924 7.0 1.0 1.0 6.2
97 1 5 2 44.175 88.351 1.28356 11.1 1.7 1.5 6.2
98 5 9 0 44.346 88.692 1.27964 8.8 1.3 1.2 6.2
99 8 8 0 44.381 88.762 1.27884 22.8 3.4 3.1 6.2
100 5 4 2 44.642 89.284 1.27294 8.1 1.2 1.1 6.2
101 8 0 2 44.981 89.963 1.26537 18.5 2.8 2.5 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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