Institute of Experimental Mineralogy
Russian Academy of Sciences
-------------------------------------------------
142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
***
*** W W W - X R A Y P O L ***
***********************
PARATIMROSEITE
1
Pb(2)Cu++(4)[Te++++++O(6)](2).2H(2)O
Orthorhombic P 2(1)2(1)2(1) Z = 2
R =0.039
29 .11 .10
Ref.Str.:
Kampf A.R., Mills S.J., Housley R.M., Marty J., Thorne B. (2010)
* Amer. Mineral., 95, 1554-1559
R: from Otto Mountain, Baker, California.
See U(ij) in the original. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.1943 alpha = 90.0
b = 9.6198 beta = 90.0
c = 11.6746 gamma = 90.0
Unit cell volume (cub. angs.) = 583.36
Molar volume ( cub.cm/mol.) = 175.69
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.4866 0.3765 0.7185 0.0 Pb = 1.00
2 0.3802 0.6442 0.5457 0.0 Cu = 1.00
3 0.4205 0.3513 0.4222 0.0 Cu = 1.00
4 0.8986 0.495 0.4903 0.0 Te = 1.00
5 0.608 0.5291 0.3914 0.0 O = 1.00
6 0.195 0.473 0.587 0.0 O = 1.00
7 0.544 0.8222 0.5322 0.0 O = 1.00
8 0.741 0.3179 0.5188 0.0 O = 1.00
9 0.415 0.5715 0.8624 0.0 O = 1.00
10 0.696 0.566 0.6193 0.0 O = 1.00
11 0.473 0.7477 0.2604 0.0 H(2)O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.4866 0.3765 0.7185
2 2 0.3802 0.6442 0.5457
3 3 0.4205 0.3513 0.4222
4 4 0.8986 0.495 0.4903
5 5 0.608 0.5291 0.3914
6 6 0.195 0.473 0.587
7 7 0.544 0.8222 0.5322
8 8 0.741 0.3179 0.5188
9 9 0.415 0.5715 0.8624
10 10 0.696 0.566 0.6193
11 11 0.473 0.7477 0.2604
12 1 0.0134 0.6235 0.2185
13 2 0.1198 0.3558 0.0457
14 3 0.0795 0.6487 0.9222
15 4 0.6014 0.505 0.9903
16 5 0.892 0.4709 0.8914
17 6 0.305 0.527 0.087
18 7 0.956 0.1778 0.0322
19 8 0.759 0.6821 0.0188
20 9 0.085 0.4285 0.3624
21 10 0.804 0.434 0.1193
22 11 0.027 0.2523 0.7604
23 1 0.5134 0.8765 0.7815
24 2 0.6198 0.1442 0.9543
25 3 0.5795 0.8513 0.0778
26 4 0.1014 0.995 0.0097
27 5 0.392 0.0291 0.1086
28 6 0.805 0.973 0.913
29 7 0.456 0.3222 0.9678
30 8 0.259 0.8179 0.9812
31 9 0.585 0.0715 0.6376
32 10 0.304 0.066 0.8807
33 11 0.527 0.2477 0.2396
34 1 0.9866 0.1235 0.2815
35 2 0.8802 0.8558 0.4543
36 3 0.9205 0.1487 0.5778
37 4 0.3986 0.005 0.5097
38 5 0.108 0.9709 0.6086
39 6 0.695 0.027 0.413
40 7 0.044 0.6778 0.4678
41 8 0.241 0.1821 0.4812
42 9 0.915 0.9285 0.1376
43 10 0.196 0.934 0.3807
44 11 0.973 0.7523 0.7396
X-ray density (g/cm cub.) = 6.56
MU (1/cm) = 1048.179 Mass attenuation coefficient (cm**2/g) = 159.902
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Pb 3.312 9
2.3479 6
2.7384 8
2.5458 9
2.4184 10
3.0553 5
3.0896 11
2.7138 11
2.9613 7
3.124 9
2 Cu 2.976 5
2.423 5
1.9673 6
1.9185 7
1.9987 10
1.9953 7
3 Cu 2.976 6
2.0008 5
2.5386 6
2.0363 8
2.0189 9
2.4174 11
1.9983 8
4 Te 2.868 6
1.9288 5
1.9206 6
1.919 8
1.9598 10
1.8914 9
1.9319 7
5 O 3.432 10
3.1793 6
3.2806 7
2.611 8
2.7229 10
2.6931 11
2.6814 9
2.9037 9
3.2628 11
2.8232 7
3.38 7
6 O 3.432 10
3.1793 5
3.302 8
2.9019 8
2.7775 10
2.7678 10
2.7176 9
3.0606 11
2.5364 7
3.0682 8
3.4238 11
7 O 3.432 11
3.2806 5
2.7806 10
3.2739 11
2.7039 9
3.38 5
2.8232 5
2.5364 6
3.0397 7
3.0397 7
2.7482 10
3.3586 11
8 O 3.432 10
2.611 5
2.9019 6
3.302 6
2.6697 10
2.7674 9
3.2497 11
2.8633 9
3.0682 6
2.9401 8
2.9401 8
9 O 3.432 8
3.1919 10
2.6814 5
2.9037 5
2.7176 6
2.7674 8
2.7039 7
2.8633 8
3.2174 11
10 O 3.432 8
2.7229 5
2.7678 6
2.7775 6
2.7806 7
2.6697 8
3.1919 9
2.7482 7
2.6934 11
11 H(2)O 3.6 10
2.6931 5
3.2739 7
3.0606 6
3.2497 8
3.2628 5
3.5095 8
3.4238 6
3.3586 7
3.2174 9
2.6934 10
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 0 1 1 5.955 11.911 0.067 182.82 4 41.3 367.1
2 0 0 2 7.583 15.166 0.086 111.91 2 109.9 794.7
3 0 1 2 8.879 17.758 0.1 81.01 4 36.8 129.0
4 0 2 0 9.215 18.431 0.104 75.06 2 167.0 1229.5
5 1 0 1 9.341 18.682 0.105 72.99 4 255.2 5586.1
6 1 1 0 9.702 19.405 0.109 67.5 4 34.2 92.6
7 0 2 1 9.974 19.948 0.112 63.75 4 196.0 2877.2
8 1 1 1 10.427 20.854 0.117 58.15 8 31.7 137.5
9 1 0 2 11.449 22.899 0.129 47.87 4 10.0 5.7
10 0 2 2 11.976 23.953 0.135 43.57 4 149.2 1139.9
11 0 1 3 12.329 24.657 0.139 41.0 4 139.3 934.8
12 1 1 2 12.36 24.719 0.139 40.78 8 75.6 547.7
13 1 2 0 12.607 25.214 0.142 39.12 4 266.7 3270.3
14 1 2 1 13.18 26.36 0.148 35.61 8 45.4 172.5
15 1 0 3 14.319 28.639 0.161 29.87 4 199.3 1394.2
16 0 3 1 14.425 28.85 0.162 29.4 4 43.9 66.5
17 0 2 3 14.75 29.501 0.165 28.04 4 380.1 4761.7
18 1 2 2 14.777 29.553 0.166 27.93 8 252.7 4191.8
19 1 1 3 15.068 30.136 0.169 26.79 8 233.6 3435.5
20 0 0 4 15.303 30.605 0.171 25.91 2 337.3 1732.8
21 0 3 2 15.907 31.814 0.178 23.84 4 58.8 96.7
22 0 1 4 16.009 32.019 0.179 23.51 4 158.0 690.1
23 1 3 0 16.398 32.795 0.183 22.32 4 199.0 1039.2
24 1 3 1 16.853 33.705 0.188 21.04 8 273.5 3699.1
25 1 2 3 17.136 34.273 0.191 20.28 8 96.8 446.5
26 2 0 0 17.253 34.505 0.193 19.99 2 362.2 1541.0
27 1 0 4 17.621 35.243 0.197 19.09 4 34.9 27.4
28 2 0 1 17.688 35.376 0.197 18.93 4 258.7 1489.3
29 2 1 0 17.891 35.782 0.199 18.46 4 24.8 13.3
30 0 2 4 17.981 35.962 0.2 18.26 4 59.3 75.4
31 0 3 3 18.135 36.27 0.202 17.92 4 118.8 297.0
32 1 3 2 18.157 36.314 0.202 17.87 8 144.1 873.0
33 1 1 4 18.248 36.497 0.203 17.68 8 269.2 3011.8
34 2 1 1 18.313 36.626 0.204 17.54 8 43.6 78.4
35 0 4 0 18.68 37.361 0.208 16.79 2 212.3 444.9
36 2 0 2 18.942 37.885 0.211 16.28 4 186.5 665.6
37 0 4 1 19.088 38.175 0.212 16.01 4 21.6 8.7
38 2 1 2 19.533 39.066 0.217 15.21 8 33.8 40.8
39 2 2 0 19.698 39.396 0.219 14.93 4 1.8 0.1
40 0 1 5 19.845 39.69 0.22 14.69 4 89.6 138.7
41 1 2 4 20.028 40.055 0.222 14.39 8 157.8 842.6
42 2 2 1 20.088 40.175 0.223 14.3 8 234.9 1854.2
43 1 3 3 20.168 40.337 0.224 14.17 8 70.6 165.9
44 0 4 2 20.268 40.536 0.225 14.01 4 261.4 1125.5
45 1 4 0 20.668 41.336 0.229 13.42 4 79.6 100.0
46 2 0 3 20.89 41.78 0.231 13.1 4 212.9 697.6
47 0 3 4 20.908 41.816 0.232 13.07 4 103.2 163.7
48 1 4 1 21.043 42.086 0.233 12.89 8 261.8 2076.6
49 1 0 5 21.204 42.408 0.235 12.67 4 167.2 416.1
50 2 2 2 21.221 42.443 0.235 12.65 8 95.9 273.6
51 2 1 3 21.435 42.871 0.237 12.36 8 135.0 530.0
52 0 2 5 21.513 43.026 0.238 12.26 4 37.3 20.0
53 1 1 5 21.743 43.487 0.24 11.97 8 64.0 115.5
54 0 4 3 22.118 44.236 0.244 11.52 4 52.3 37.1
55 1 4 2 22.137 44.273 0.245 11.5 8 53.0 76.0
56 2 3 0 22.437 44.874 0.248 11.16 4 35.8 16.8
57 1 3 4 22.734 45.468 0.251 10.83 8 190.2 921.2
58 2 3 1 22.788 45.576 0.251 10.77 8 72.3 132.5
59 2 2 3 23.009 46.019 0.254 10.54 8 291.0 2098.5
60 1 2 5 23.301 46.602 0.257 10.24 8 73.7 130.8
61 0 0 6 23.321 46.641 0.257 10.22 2 69.1 28.7
62 2 0 4 23.391 46.783 0.258 10.15 4 216.6 559.7
63 2 3 2 23.818 47.636 0.262 9.75 8 56.4 72.8
64 0 1 6 23.822 47.643 0.262 9.74 4 155.2 275.9
65 1 4 3 23.87 47.741 0.263 9.7 8 238.1 1292.5
66 2 1 4 23.891 47.783 0.263 9.68 8 176.3 706.8
67 0 5 1 23.939 47.878 0.263 9.63 4 4.2 0.2
68 0 3 5 24.085 48.169 0.265 9.5 4 143.4 229.8
69 0 4 4 24.52 49.04 0.269 9.12 4 30.1 9.7
70 0 5 2 24.932 49.865 0.274 8.78 4 90.3 84.2
71 1 0 6 25.008 50.015 0.274 8.72 4 95.3 93.1
72 1 5 0 25.274 50.547 0.277 8.52 4 118.1 139.7
73 0 2 6 25.28 50.56 0.277 8.51 4 143.9 207.0
74 2 2 4 25.346 50.693 0.278 8.46 8 189.9 717.4
75 2 3 3 25.464 50.927 0.279 8.37 8 99.7 195.5
76 1 1 6 25.484 50.967 0.279 8.36 8 147.3 426.3
77 1 5 1 25.595 51.191 0.28 8.27 8 171.6 572.7
78 1 3 5 25.734 51.468 0.282 8.17 8 199.0 760.7
79 2 4 0 25.882 51.764 0.283 8.07 4 223.4 473.4
80 1 4 4 26.149 52.299 0.286 7.88 8 51.5 49.0
81 2 4 1 26.198 52.396 0.287 7.85 8 19.9 7.3
82 2 0 5 26.335 52.67 0.288 7.75 4 158.2 228.1
83 0 5 3 26.527 53.054 0.29 7.63 4 162.1 235.5
84 1 5 2 26.543 53.086 0.29 7.62 8 103.6 192.0
85 3 0 1 26.727 53.455 0.292 7.5 4 187.0 308.2
86 2 1 5 26.794 53.588 0.293 7.46 8 78.9 109.1
87 3 1 0 26.874 53.748 0.293 7.41 4 7.9 0.5
88 1 2 6 26.876 53.751 0.293 7.4 8 151.2 397.7
89 2 4 2 27.131 54.262 0.296 7.25 8 214.1 780.5
90 3 1 1 27.182 54.364 0.297 7.22 8 42.1 30.0
91 0 4 5 27.374 54.748 0.298 7.1 4 69.9 40.7
92 0 3 6 27.584 55.169 0.301 6.98 4 242.3 481.5
93 2 3 4 27.647 55.294 0.301 6.94 8 142.0 329.1
94 3 0 2 27.648 55.296 0.301 6.94 4 1.5 0.0
95 0 1 7 27.953 55.906 0.304 6.77 4 172.3 236.3
96 1 5 3 28.073 56.146 0.305 6.71 8 113.8 204.0
97 3 1 2 28.092 56.185 0.306 6.7 8 133.8 281.7
98 2 2 5 28.141 56.281 0.306 6.67 8 198.6 618.5
99 3 2 0 28.218 56.436 0.307 6.63 4 302.6 713.2
100 3 2 1 28.516 57.032 0.31 6.47 8 30.8 14.5
101 2 4 3 28.64 57.279 0.311 6.41 8 104.0 162.9
102 0 5 4 28.654 57.308 0.311 6.4 4 72.3 39.3
103 0 6 0 28.714 57.428 0.312 6.37 2 245.3 225.3
104 1 4 5 28.89 57.779 0.314 6.28 8 117.5 203.8
105 0 6 1 29.009 58.018 0.315 6.23 4 171.2 214.4
106 1 0 7 29.018 58.035 0.315 6.22 4 117.3 100.7
107 1 3 6 29.093 58.185 0.316 6.19 8 112.3 183.4
108 3 0 3 29.139 58.278 0.316 6.16 4 205.3 305.5
109 0 2 7 29.264 58.528 0.317 6.1 4 70.6 35.8
110 3 2 2 29.399 58.799 0.319 6.04 8 144.6 296.8
111 1 1 7 29.449 58.897 0.319 6.02 8 322.7 1473.1
112 3 1 3 29.569 59.137 0.32 5.96 8 151.5 321.6
113 2 0 6 29.647 59.294 0.321 5.93 4 92.5 59.6
114 0 6 2 29.883 59.766 0.323 5.82 4 273.8 513.3
115 2 5 0 29.884 59.769 0.323 5.82 4 0.3 0.0
116 2 1 6 30.072 60.144 0.325 5.74 8 146.5 289.8
117 1 5 4 30.128 60.255 0.326 5.72 8 250.4 842.8
118 2 5 1 30.172 60.344 0.326 5.7 8 54.3 39.5
119 1 6 0 30.185 60.371 0.326 5.69 4 258.9 448.6
120 2 3 5 30.297 60.594 0.327 5.65 8 161.6 346.6
121 3 3 0 30.371 60.741 0.328 5.62 4 337.7 753.0
122 1 6 1 30.472 60.943 0.329 5.58 8 24.1 7.6
123 0 4 6 30.612 61.223 0.331 5.52 4 248.9 401.8
124 3 3 1 30.656 61.311 0.331 5.5 8 71.8 66.6
125 2 4 4 30.67 61.341 0.331 5.5 8 103.2 137.7
126 1 2 7 30.719 61.438 0.332 5.48 8 38.1 18.7
127 3 2 3 30.836 61.672 0.333 5.43 8 75.1 72.0
128 2 5 2 31.026 62.052 0.335 5.36 8 102.1 131.4
129 3 0 4 31.149 62.299 0.336 5.31 4 20.1 2.5
130 0 5 5 31.25 62.499 0.337 5.27 4 29.3 5.3
131 0 6 3 31.306 62.612 0.337 5.25 4 289.2 516.4
132 1 6 2 31.321 62.641 0.337 5.25 8 196.9 478.1
133 2 2 6 31.328 62.655 0.337 5.24 8 109.2 147.0
134 0 3 7 31.372 62.744 0.338 5.23 4 162.9 163.1
135 3 3 2 31.502 63.004 0.339 5.18 8 224.2 612.1
136 3 1 4 31.563 63.126 0.34 5.16 8 124.1 186.8
137 0 0 8 31.859 63.718 0.343 5.05 2 57.6 9.9
138 1 4 6 32.031 64.061 0.344 5.0 8 40.7 19.5
139 0 1 8 32.267 64.535 0.347 4.92 4 162.4 152.4
140 2 5 3 32.42 64.841 0.348 4.87 8 91.8 96.4
141 1 5 5 32.653 65.306 0.35 4.79 8 254.6 730.4
142 1 6 3 32.708 65.416 0.351 4.77 8 17.8 3.6
143 1 3 7 32.772 65.544 0.351 4.75 8 136.4 208.0
144 3 2 4 32.785 65.571 0.351 4.75 8 160.1 286.1
145 3 3 3 32.885 65.77 0.352 4.72 8 189.7 399.2
146 2 4 5 33.172 66.344 0.355 4.63 8 140.2 214.1
147 0 6 4 33.24 66.48 0.356 4.61 4 134.9 98.6
148 3 4 0 33.242 66.485 0.356 4.61 4 4.8 0.1
149 1 0 8 33.248 66.497 0.356 4.61 4 51.5 14.4
150 2 0 7 33.29 66.581 0.356 4.6 4 30.2 4.9
151 2 3 6 33.36 66.72 0.357 4.58 8 118.5 151.2
152 0 2 8 33.476 66.953 0.358 4.54 4 148.5 117.8
153 3 4 1 33.514 67.028 0.358 4.53 8 194.2 401.9
154 3 0 5 33.632 67.263 0.36 4.5 4 52.1 14.3
155 1 1 8 33.648 67.295 0.36 4.5 8 201.1 427.4
156 2 1 7 33.69 67.379 0.36 4.48 8 170.8 307.6
157 3 1 5 34.029 68.057 0.363 4.39 8 161.6 269.6
158 0 4 7 34.197 68.395 0.365 4.35 4 9.7 0.5
159 0 5 6 34.266 68.532 0.365 4.33 4 200.9 205.4
160 2 5 4 34.321 68.642 0.366 4.31 8 94.2 90.0
161 3 4 2 34.322 68.644 0.366 4.31 8 34.3 11.9
162 0 7 1 34.359 68.718 0.366 4.3 4 9.6 0.5
163 2 6 0 34.375 68.75 0.366 4.3 4 46.7 11.0
164 1 6 4 34.601 69.202 0.369 4.24 8 113.2 127.7
165 2 6 1 34.642 69.284 0.369 4.23 8 281.6 789.0
166 3 3 4 34.773 69.546 0.37 4.2 8 168.5 280.3
167 1 2 8 34.832 69.665 0.371 4.19 8 33.0 10.7
168 2 2 7 34.874 69.747 0.371 4.18 8 141.0 195.2
169 0 7 2 35.158 70.316 0.374 4.11 4 18.3 1.6
170 3 2 5 35.207 70.415 0.374 4.1 8 29.5 8.4
171 1 7 0 35.436 70.872 0.376 4.04 4 33.0 5.2
172 2 6 2 35.438 70.876 0.376 4.04 8 87.0 71.9
173 0 3 8 35.445 70.89 0.376 4.04 4 22.1 2.3
174 1 4 7 35.541 71.081 0.377 4.02 8 42.8 17.3
175 1 5 6 35.608 71.216 0.378 4.0 8 95.0 85.0
176 0 6 5 35.647 71.295 0.378 4.0 4 13.2 0.8
177 3 4 3 35.649 71.299 0.378 4.0 8 218.2 447.4
178 1 7 1 35.699 71.399 0.379 3.98 8 43.4 17.6
179 2 4 6 36.107 72.214 0.383 3.9 8 142.5 186.1
180 4 0 0 36.383 72.765 0.385 3.84 2 2.9 0.0
181 0 7 3 36.472 72.944 0.386 3.82 4 117.7 62.3
182 1 7 2 36.485 72.971 0.386 3.82 8 75.0 50.5
183 3 0 6 36.549 73.098 0.387 3.81 4 124.9 69.8
184 4 0 1 36.643 73.287 0.387 3.79 4 154.0 105.6
185 2 5 5 36.696 73.391 0.388 3.78 8 91.4 74.1
186 2 6 3 36.748 73.496 0.388 3.77 8 235.1 489.4
187 3 5 0 36.763 73.526 0.388 3.76 4 172.9 132.2
188 4 1 0 36.766 73.533 0.389 3.76 4 94.4 39.4
189 1 3 8 36.769 73.537 0.389 3.76 8 130.9 151.7
190 2 3 7 36.809 73.618 0.389 3.76 8 193.1 329.3
191 0 1 9 36.812 73.623 0.389 3.76 4 169.3 126.5
192 3 1 6 36.932 73.865 0.39 3.73 8 216.7 412.2
193 1 6 5 36.968 73.935 0.39 3.73 8 68.8 41.4
194 3 5 1 37.023 74.045 0.391 3.72 8 20.1 3.5
195 4 1 1 37.026 74.052 0.391 3.71 8 79.9 55.7
196 3 3 5 37.135 74.271 0.392 3.69 8 59.2 30.5
197 2 0 8 37.261 74.523 0.393 3.67 4 0.9 0.0
198 4 0 2 37.421 74.843 0.394 3.64 4 350.1 524.8
199 3 4 4 37.474 74.948 0.395 3.63 8 77.5 51.3
200 2 1 8 37.642 75.284 0.396 3.6 8 138.6 162.8
201 0 5 7 37.678 75.357 0.397 3.6 4 189.2 151.5
202 1 0 9 37.738 75.476 0.397 3.59 4 119.7 60.4
203 1 7 3 37.781 75.562 0.398 3.58 8 137.2 158.4
204 3 5 2 37.798 75.596 0.398 3.58 8 96.0 77.6
205 4 1 2 37.801 75.603 0.398 3.58 8 76.7 49.4
206 4 2 0 37.909 75.818 0.399 3.56 4 104.8 46.0
207 0 2 9 37.954 75.908 0.399 3.55 4 17.6 1.3
208 3 2 6 38.073 76.147 0.4 3.53 8 91.9 70.1
209 1 1 9 38.117 76.233 0.401 3.52 8 26.9 6.0
210 0 4 8 38.127 76.254 0.401 3.52 4 207.6 178.4
211 4 2 1 38.166 76.332 0.401 3.52 8 230.2 438.0
212 0 7 4 38.282 76.564 0.402 3.5 4 126.6 65.9
213 0 6 6 38.501 77.001 0.404 3.46 4 65.2 17.3
214 2 6 4 38.553 77.107 0.405 3.46 8 90.8 67.0
215 4 0 3 38.706 77.412 0.406 3.43 4 39.0 6.1
216 2 2 8 38.776 77.551 0.407 3.42 8 59.1 28.1
217 4 2 2 38.934 77.868 0.408 3.4 8 93.1 69.3
218 1 5 7 38.973 77.947 0.408 3.39 8 76.0 46.1
219 3 5 3 39.079 78.157 0.409 3.38 8 161.0 205.8
220 4 1 3 39.082 78.164 0.409 3.38 8 62.6 31.1
221 1 2 9 39.246 78.492 0.411 3.35 8 64.8 33.1
222 2 7 0 39.356 78.712 0.412 3.34 4 26.5 2.8
223 1 4 8 39.418 78.835 0.412 3.33 8 19.3 2.9
224 2 4 7 39.457 78.914 0.413 3.33 8 218.8 374.1
225 2 5 6 39.522 79.044 0.413 3.32 8 180.5 253.9
226 1 7 4 39.571 79.142 0.414 3.31 8 105.0 85.8
227 2 7 1 39.61 79.22 0.414 3.31 8 40.9 13.0
228 3 4 5 39.776 79.553 0.415 3.28 8 84.7 55.4
229 1 6 6 39.787 79.575 0.415 3.28 8 101.1 78.8
230 4 3 0 39.789 79.579 0.415 3.28 4 63.5 15.5
231 0 3 9 39.834 79.667 0.416 3.28 4 157.2 95.1
232 0 8 0 39.835 79.67 0.416 3.28 2 352.5 239.3
233 3 0 7 39.887 79.773 0.416 3.27 4 78.7 23.8
234 3 3 6 39.951 79.903 0.417 3.26 8 136.9 143.6
235 4 3 1 40.043 80.086 0.418 3.25 8 36.0 9.9
236 0 8 1 40.088 80.177 0.418 3.24 4 44.9 7.7
237 4 2 3 40.204 80.407 0.419 3.23 8 97.3 71.9
238 3 1 7 40.259 80.519 0.419 3.22 8 101.1 77.5
239 2 7 2 40.37 80.74 0.42 3.21 8 59.3 26.5
240 4 0 4 40.484 80.968 0.421 3.2 4 48.3 8.8
241 0 7 5 40.571 81.141 0.422 3.19 4 101.4 38.5
242 2 3 8 40.645 81.289 0.423 3.18 8 116.5 101.3
243 4 3 2 40.801 81.602 0.424 3.16 8 36.4 9.9
244 2 6 5 40.838 81.676 0.424 3.16 8 117.0 101.6
245 0 8 2 40.846 81.692 0.425 3.15 4 43.9 7.1
246 3 5 4 40.852 81.704 0.425 3.15 8 122.0 110.4
247 4 1 4 40.856 81.711 0.425 3.15 8 89.5 59.4
248 3 6 0 40.903 81.806 0.425 3.15 4 196.5 142.9
249 1 3 9 41.11 82.219 0.427 3.13 8 149.7 164.8
250 1 8 0 41.111 82.222 0.427 3.13 4 24.1 2.1
251 3 6 1 41.155 82.309 0.427 3.12 8 24.5 4.4
252 0 0 10 41.284 82.568 0.428 3.11 2 123.7 28.0
253 1 8 1 41.363 82.725 0.429 3.1 8 169.4 209.2
254 3 2 7 41.373 82.747 0.429 3.1 8 86.7 54.7
255 0 5 8 41.49 82.981 0.43 3.09 4 79.2 22.8
256 2 0 9 41.587 83.174 0.431 3.08 4 35.5 4.6
257 2 7 3 41.63 83.259 0.431 3.07 8 79.7 45.9
258 0 1 10 41.654 83.308 0.431 3.07 4 98.9 35.3
259 0 6 7 41.792 83.584 0.433 3.06 4 60.4 13.1
260 1 7 5 41.842 83.683 0.433 3.05 8 26.7 5.1
261 3 6 2 41.909 83.817 0.434 3.05 8 157.0 176.6
262 2 1 9 41.957 83.914 0.434 3.04 8 118.3 100.1
263 4 2 4 41.966 83.933 0.434 3.04 8 151.3 163.6
264 4 3 3 42.058 84.115 0.435 3.03 8 108.9 84.5
265 0 8 3 42.103 84.206 0.435 3.03 4 70.9 17.9
266 1 8 2 42.116 84.231 0.435 3.03 8 42.8 13.1
267 4 4 0 42.386 84.772 0.438 3.0 4 191.9 130.0
268 0 4 9 42.43 84.859 0.438 3.0 4 73.1 18.8
269 3 4 6 42.546 85.092 0.439 2.99 8 48.2 16.3
270 1 0 10 42.551 85.103 0.439 2.99 4 68.1 16.3
271 4 4 1 42.636 85.273 0.44 2.98 8 14.6 1.5
272 4 0 5 42.745 85.49 0.441 2.97 4 57.0 11.3
273 1 5 8 42.757 85.514 0.441 2.97 8 147.8 152.7
274 0 2 10 42.762 85.523 0.441 2.97 4 132.7 61.5
275 2 5 7 42.796 85.591 0.441 2.97 8 192.9 259.7
276 1 1 10 42.92 85.84 0.442 2.96 8 182.9 232.9
277 1 6 7 43.057 86.114 0.443 2.95 8 92.8 59.7
278 2 2 9 43.063 86.126 0.443 2.95 8 97.3 65.6
279 3 5 5 43.11 86.22 0.444 2.95 8 125.4 108.8
280 4 1 5 43.113 86.227 0.444 2.95 8 130.6 118.1
281 3 6 3 43.16 86.321 0.444 2.94 8 30.4 6.4
282 3 3 7 43.219 86.438 0.445 2.94 8 141.5 138.2
283 2 4 8 43.232 86.463 0.445 2.94 8 71.2 35.0
284 0 7 6 43.331 86.662 0.445 2.93 4 130.4 58.6
285 1 8 3 43.367 86.734 0.446 2.93 8 149.8 154.4
286 2 7 4 43.382 86.765 0.446 2.93 8 127.6 112.0
287 4 4 2 43.386 86.773 0.446 2.93 8 125.6 108.5
288 2 6 6 43.596 87.191 0.448 2.91 8 22.8 3.5
289 3 0 8 43.655 87.309 0.448 2.91 4 83.8 24.0
290 1 4 9 43.693 87.385 0.448 2.9 8 7.6 0.4
291 4 3 4 43.809 87.617 0.449 2.9 8 151.7 156.8
292 0 8 4 43.853 87.707 0.45 2.89 4 259.3 228.7
293 3 1 8 44.022 88.044 0.451 2.88 8 178.3 215.5
294 1 2 10 44.024 88.047 0.451 2.88 8 125.7 107.1
295 4 2 5 44.217 88.434 0.453 2.87 8 197.8 264.0
296 1 7 6 44.592 89.184 0.456 2.85 8 182.9 224.2
297 0 3 10 44.601 89.201 0.456 2.85 4 271.5 246.8
298 4 4 3 44.634 89.269 0.456 2.85 8 101.1 68.4
299 2 3 9 44.902 89.803 0.458 2.83 8 195.4 254.2
300 2 8 0 44.903 89.806 0.458 2.83 4 245.5 200.6
301 3 6 4 44.908 89.815 0.458 2.83 8 144.8 139.6
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 0 1 1 5.955 11.911 7.42412 367.1 4.1 4.2 5.6
2 0 0 2 7.583 15.166 5.8373 794.7 8.9 9.0 5.6
3 0 1 2 8.879 17.758 4.99041 129.0 1.4 1.5 5.6
4 0 2 0 9.215 18.431 4.8099 1229.5 13.7 13.8 5.6
5 1 0 1 9.341 18.682 4.74577 5586.1 62.4 62.9 5.6
6 1 1 0 9.702 19.405 4.57057 92.6 1.0 1.0 5.6
7 0 2 1 9.974 19.948 4.44725 2877.2 32.1 32.4 5.6
8 1 1 1 10.427 20.854 4.25603 137.5 1.5 1.5 5.6
9 0 2 2 11.976 23.953 3.71206 1139.9 12.7 12.8 5.6
10 0 1 3 12.329 24.657 3.60753 934.8 10.4 10.5 5.6
11 1 1 2 12.36 24.719 3.59867 547.7 6.1 6.1 5.6
12 1 2 0 12.607 25.214 3.52919 3270.3 36.5 36.6 5.6
13 1 2 1 13.18 26.36 3.37821 172.5 1.9 1.9 5.6
14 1 0 3 14.319 28.639 3.11443 1394.2 15.6 15.6 5.6
15 0 2 3 14.75 29.501 3.02535 8953.4 100.0 100.0 5.6
16 1 1 3 15.068 30.136 2.96302 3435.5 38.4 38.4 5.6
17 0 0 4 15.303 30.605 2.91865 1732.8 19.4 19.3 5.6
18 0 3 2 15.907 31.814 2.81047 96.7 1.1 1.1 5.6
19 0 1 4 16.009 32.019 2.79293 690.1 7.7 7.7 5.6
20 1 3 0 16.398 32.795 2.72855 1039.2 11.6 11.6 5.6
21 1 3 1 16.853 33.705 2.65695 3699.1 41.3 41.2 5.7
22 1 2 3 17.136 34.273 2.61425 446.5 5.0 5.0 5.7
23 2 0 0 17.253 34.505 2.59715 1541.0 17.2 17.1 5.7
24 2 0 1 17.688 35.376 2.53518 1489.3 16.6 16.5 5.7
25 1 3 2 18.157 36.314 2.47184 1170.0 13.1 13.0 5.7
26 1 1 4 18.248 36.497 2.45989 3011.8 33.6 33.4 5.7
27 0 4 0 18.68 37.361 2.40495 444.9 5.0 4.9 5.7
28 2 0 2 18.942 37.885 2.37288 665.6 7.4 7.4 5.7
29 0 1 5 19.845 39.69 2.26904 138.7 1.5 1.5 5.7
30 1 2 4 20.028 40.055 2.24916 842.6 9.4 9.3 5.7
31 2 2 1 20.088 40.175 2.24272 1854.2 20.7 20.5 5.7
32 1 3 3 20.168 40.337 2.23411 165.9 1.9 1.8 5.7
33 0 4 2 20.268 40.536 2.22362 1125.5 12.6 12.4 5.7
34 1 4 0 20.668 41.336 2.18238 100.0 1.1 1.1 5.7
35 2 0 3 20.89 41.78 2.16024 861.3 9.6 9.5 5.7
36 1 4 1 21.043 42.086 2.14522 2076.6 23.2 22.9 5.7
37 1 0 5 21.204 42.408 2.12965 689.8 7.7 7.6 5.7
38 2 1 3 21.435 42.871 2.10775 530.0 5.9 5.8 5.7
39 1 1 5 21.743 43.487 2.07931 115.5 1.3 1.3 5.7
40 1 4 2 22.137 44.273 2.04419 113.0 1.3 1.2 5.7
41 1 3 4 22.734 45.468 1.9932 921.2 10.3 10.1 5.7
42 2 3 1 22.788 45.576 1.98871 132.5 1.5 1.5 5.7
43 2 2 3 23.009 46.019 1.97062 2098.5 23.4 23.1 5.7
44 1 2 5 23.301 46.602 1.94731 159.5 1.8 1.8 5.7
45 2 0 4 23.391 46.783 1.94021 559.7 6.3 6.1 5.7
46 0 1 6 23.822 47.643 1.90715 348.7 3.9 3.8 5.7
47 1 4 3 23.87 47.741 1.90349 1999.4 22.3 21.9 5.7
48 0 3 5 24.085 48.169 1.88754 229.8 2.6 2.5 5.7
49 1 0 6 25.008 50.015 1.82212 93.1 1.0 1.0 5.7
50 0 2 6 25.28 50.56 1.80377 346.7 3.9 3.8 5.8
51 2 2 4 25.346 50.693 1.79934 717.4 8.0 7.8 5.8
52 1 1 6 25.484 50.967 1.79029 621.8 6.9 6.8 5.8
53 1 5 1 25.595 51.191 1.78301 572.7 6.4 6.3 5.8
54 1 3 5 25.734 51.468 1.77404 760.7 8.5 8.3 5.8
55 2 4 0 25.882 51.764 1.7646 473.4 5.3 5.2 5.8
56 2 0 5 26.335 52.67 1.73637 228.1 2.5 2.5 5.8
57 0 5 3 26.527 53.054 1.72469 427.5 4.8 4.7 5.8
58 3 0 1 26.727 53.455 1.7127 308.2 3.4 3.4 5.8
59 2 1 5 26.794 53.588 1.70876 109.1 1.2 1.2 5.8
60 1 2 6 26.876 53.751 1.70395 397.7 4.4 4.3 5.8
61 2 4 2 27.131 54.262 1.68911 780.5 8.7 8.5 5.8
62 0 3 6 27.584 55.169 1.66347 481.5 5.4 5.2 5.8
63 2 3 4 27.647 55.294 1.65999 329.1 3.7 3.6 5.8
64 0 1 7 27.953 55.906 1.64329 236.3 2.6 2.6 5.8
65 3 1 2 28.092 56.185 1.63578 485.7 5.4 5.3 5.8
66 2 2 5 28.141 56.281 1.63321 618.5 6.9 6.7 5.8
67 3 2 0 28.218 56.436 1.6291 713.2 8.0 7.7 5.8
68 2 4 3 28.64 57.279 1.60709 202.3 2.3 2.2 5.8
69 0 6 0 28.714 57.428 1.6033 225.3 2.5 2.4 5.8
70 1 4 5 28.89 57.779 1.59438 203.8 2.3 2.2 5.8
71 0 6 1 29.009 58.018 1.58839 315.1 3.5 3.4 5.8
72 1 3 6 29.093 58.185 1.58421 183.4 2.0 2.0 5.8
73 3 0 3 29.139 58.278 1.58192 305.5 3.4 3.3 5.8
74 3 2 2 29.399 58.799 1.56914 296.8 3.3 3.2 5.8
75 1 1 7 29.449 58.897 1.56675 1473.1 16.5 15.9 5.8
76 3 1 3 29.569 59.137 1.56096 321.6 3.6 3.5 5.8
77 0 6 2 29.883 59.766 1.54604 513.3 5.7 5.5 5.8
78 2 1 6 30.072 60.144 1.53721 289.8 3.2 3.1 5.8
79 1 5 4 30.128 60.255 1.53464 842.8 9.4 9.1 5.8
80 1 6 0 30.185 60.371 1.53198 488.1 5.5 5.3 5.8
81 2 3 5 30.297 60.594 1.52688 346.6 3.9 3.7 5.8
82 3 3 0 30.371 60.741 1.52352 753.0 8.4 8.1 5.8
83 0 4 6 30.612 61.223 1.51267 401.8 4.5 4.3 5.8
84 2 4 4 30.67 61.341 1.51006 204.3 2.3 2.2 5.8
85 2 5 2 31.026 62.052 1.49445 131.4 1.5 1.4 5.8
86 0 6 3 31.306 62.612 1.48242 1141.4 12.7 12.3 5.8
87 0 3 7 31.372 62.744 1.47963 163.1 1.8 1.8 5.9
88 3 3 2 31.502 63.004 1.47414 612.1 6.8 6.6 5.9
89 3 1 4 31.563 63.126 1.47159 186.8 2.1 2.0 5.9
90 0 1 8 32.267 64.535 1.44282 152.4 1.7 1.6 5.9
91 2 5 3 32.42 64.841 1.43675 96.4 1.1 1.0 5.9
92 1 5 5 32.653 65.306 1.42764 730.4 8.2 7.8 5.9
93 3 2 4 32.785 65.571 1.42251 494.1 5.5 5.3 5.9
94 3 3 3 32.885 65.77 1.41868 399.2 4.5 4.3 5.9
95 2 4 5 33.172 66.344 1.40779 214.1 2.4 2.3 5.9
96 0 6 4 33.24 66.48 1.40523 113.1 1.3 1.2 5.9
97 2 3 6 33.36 66.72 1.40078 151.2 1.7 1.6 5.9
98 0 2 8 33.476 66.953 1.39647 117.8 1.3 1.3 5.9
99 3 4 1 33.514 67.028 1.39509 401.9 4.5 4.3 5.9
100 1 1 8 33.648 67.295 1.39018 441.7 4.9 4.7 5.9
101 2 1 7 33.69 67.379 1.38866 307.6 3.4 3.3 5.9
102 3 1 5 34.029 68.057 1.37646 269.6 3.0 2.9 5.9
103 0 5 6 34.266 68.532 1.36809 205.4 2.3 2.2 5.9
104 2 5 4 34.321 68.642 1.36615 101.9 1.1 1.1 5.9
105 1 6 4 34.601 69.202 1.35647 127.7 1.4 1.4 5.9
106 2 6 1 34.642 69.284 1.35506 789.0 8.8 8.4 5.9
107 3 3 4 34.773 69.546 1.35059 280.3 3.1 3.0 5.9
108 2 2 7 34.874 69.747 1.34719 195.2 2.2 2.1 5.9
109 3 4 3 35.649 71.299 1.32164 447.4 5.0 4.7 5.9
110 2 4 6 36.107 72.214 1.30713 186.1 2.1 2.0 5.9
111 0 7 3 36.472 72.944 1.29583 112.8 1.3 1.2 6.0
112 4 0 1 36.643 73.287 1.29062 105.6 1.2 1.1 6.0
113 2 6 3 36.748 73.496 1.28745 812.7 9.1 8.6 6.0
114 2 3 7 36.809 73.618 1.28563 455.8 5.1 4.8 6.0
115 3 1 6 36.932 73.865 1.28194 412.2 4.6 4.3 6.0
116 4 0 2 37.421 74.843 1.26759 524.8 5.9 5.5 6.0
117 2 1 8 37.642 75.284 1.26126 162.8 1.8 1.7 6.0
118 0 5 7 37.678 75.357 1.26022 151.5 1.7 1.6 6.0
119 1 7 3 37.781 75.562 1.2573 285.4 3.2 3.0 6.0
120 0 4 8 38.127 76.254 1.2476 184.5 2.1 1.9 6.0
121 4 2 1 38.166 76.332 1.24652 438.0 4.9 4.6 6.0
122 3 5 3 39.079 78.157 1.22192 236.9 2.6 2.5 6.0
123 2 4 7 39.457 78.914 1.21209 374.1 4.2 3.9 6.0
124 2 5 6 39.522 79.044 1.21042 253.9 2.8 2.6 6.0
125 1 6 6 39.787 79.575 1.20367 149.8 1.7 1.6 6.0
126 0 8 0 39.835 79.67 1.20247 334.4 3.7 3.5 6.0
127 3 3 6 39.951 79.903 1.19956 143.6 1.6 1.5 6.0
128 2 3 8 40.645 81.289 1.18256 101.3 1.1 1.1 6.1
129 3 5 4 40.852 81.704 1.1776 278.5 3.1 2.9 6.1
130 3 6 0 40.903 81.806 1.1764 142.9 1.6 1.5 6.1
131 1 3 9 41.11 82.219 1.17153 166.9 1.9 1.7 6.1
132 1 8 1 41.363 82.725 1.16564 264.0 2.9 2.7 6.1
133 3 6 2 41.909 83.817 1.15321 176.6 2.0 1.8 6.1
134 4 2 4 41.966 83.933 1.15192 263.7 2.9 2.7 6.1
135 4 4 0 42.386 84.772 1.14264 130.0 1.5 1.3 6.1
136 0 2 10 42.762 85.523 1.13452 225.5 2.5 2.3 6.1
137 2 5 7 42.796 85.591 1.13379 259.7 2.9 2.7 6.1
138 1 1 10 42.92 85.84 1.13114 232.9 2.6 2.4 6.1
139 2 2 9 43.063 86.126 1.12811 125.3 1.4 1.3 6.1
140 4 1 5 43.113 86.227 1.12705 227.0 2.5 2.3 6.1
141 3 3 7 43.219 86.438 1.12485 173.2 1.9 1.8 6.1
142 1 8 3 43.367 86.734 1.12177 374.9 4.2 3.8 6.1
143 4 3 4 43.809 87.617 1.11272 156.8 1.8 1.6 6.2
144 0 8 4 43.853 87.707 1.11181 228.7 2.6 2.3 6.2
145 3 1 8 44.022 88.044 1.10842 322.5 3.6 3.3 6.2
146 4 2 5 44.217 88.434 1.10454 264.0 2.9 2.7 6.2
147 0 3 10 44.601 89.201 1.09701 471.0 5.3 4.8 6.2
148 2 3 9 44.902 89.803 1.09122 594.5 6.6 6.0 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)
|