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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KERSTENITE
1, t-crocoite, syn
PbSeO(4)
Monoclinic P 2(1)/n Z = 2
P2(1)/n
6 .4 .1994
Ref.Str.:
Effenberger H., Pertlik F. (1986)
* Z. Kristallogr., 176, 75-83
Ref.Composition & Lattice:
Povarennih A.S. (1966)
* Kristallohim. klassif. miner. vidov (in Russia)
Reserv:
The coordinates of atoms are from crocoite. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.15 alpha = 90.0
b = 7.4 beta = 103.27
c = 6.96 gamma = 90.0
Unit cell volume (cub. angs.) = 358.42
Molar volume ( cub.cm/mol.) = 107.95
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.2213 0.1454 0.3969 0.0 Pb = 1.00
2 0.2011 0.1636 0.8818 0.0 Se = 1.00
3 0.2538 0.0042 0.0574 0.0 O = 1.00
4 0.1245 0.3425 0.989 0.0 O = 1.00
5 0.0295 0.0999 0.6858 0.0 O = 1.00
6 0.3859 0.2141 0.7819 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.2213 0.1454 0.3969
2 2 0.2011 0.1636 0.8818
3 3 0.2538 0.0042 0.0574
4 4 0.1245 0.3425 0.989
5 5 0.0295 0.0999 0.6858
6 6 0.3859 0.2141 0.7819
7 1 0.7787 0.8546 0.6031
8 2 0.7989 0.8364 0.1182
9 3 0.7462 0.9958 0.9426
10 4 0.8755 0.6575 0.011
11 5 0.9705 0.9001 0.3142
12 6 0.6141 0.7859 0.2181
13 1 0.7213 0.3546 0.8969
14 2 0.7011 0.3364 0.3818
15 3 0.7538 0.4958 0.5574
16 4 0.6245 0.1575 0.489
17 5 0.5295 0.4001 0.1858
18 6 0.8859 0.2859 0.2819
19 1 0.2787 0.6454 0.1031
20 2 0.2989 0.6636 0.6182
21 3 0.2462 0.5042 0.4426
22 4 0.3755 0.8425 0.511
23 5 0.4705 0.5999 0.8142
24 6 0.1141 0.7141 0.7181
X-ray density (g/cm cub.) = 6.49
MU (1/cm) = 1037.871 Mass attenuation coefficient (cm**2/g) = 159.995
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Pb 3.144 9
2.6425 3
3.1247 4
2.7023 5
2.7157 6
2.5238 5
2.8074 4
2.5672 6
2.6748 3
2.5436 4
2 Se 2.46 4
1.678 3
1.6719 4
1.6795 5
1.6708 6
3 O 3.264 6
2.6733 4
2.8033 5
2.7952 6
3.0908 5
3.0289 6
3.1781 6
4 O 3.264 6
2.6733 3
2.7349 5
2.7768 6
2.9583 4
2.9364 5
2.9729 6
5 O 3.264 8
2.8033 3
2.7349 4
2.6216 6
3.0908 3
2.9244 5
2.9364 4
3.0864 6
2.9163 6
6 O 3.264 8
2.7952 3
2.7768 4
2.6216 5
3.0289 3
2.9729 4
3.0864 5
3.1781 3
2.9163 5
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 -1 8.007 16.014 0.09 100.13 2 69.7 756.8
2 1 1 0 8.74 17.479 0.099 83.69 4 57.4 858.5
3 0 1 1 8.868 17.736 0.1 81.22 4 92.1 2144.9
4 1 1 -1 10.014 20.028 0.113 63.23 4 94.4 1756.0
5 1 0 1 10.134 20.268 0.114 61.69 2 88.9 759.1
6 1 1 1 11.797 23.593 0.133 44.97 4 78.0 851.7
7 0 2 0 12.016 24.032 0.135 43.27 2 125.1 1054.4
8 2 0 0 12.79 25.579 0.144 37.95 2 351.2 7287.6
9 0 0 2 13.145 26.29 0.148 35.82 2 88.3 434.7
10 1 2 0 13.638 27.275 0.153 33.13 4 352.7 12836.8
11 0 2 1 13.722 27.444 0.154 32.7 4 61.2 381.7
12 2 1 0 14.16 28.319 0.159 30.59 4 133.4 1695.1
13 2 1 -1 14.325 28.649 0.161 29.84 4 70.3 459.7
14 0 1 2 14.484 28.968 0.162 29.15 4 302.9 8325.2
15 1 2 -1 14.506 29.013 0.163 29.05 4 6.2 3.4
16 1 1 -2 14.566 29.132 0.163 28.8 4 202.4 3673.0
17 1 2 1 15.818 31.636 0.177 24.13 4 22.8 38.9
18 2 0 -2 16.176 32.352 0.181 22.99 2 251.8 2270.0
19 2 1 1 16.881 33.763 0.188 20.96 4 45.8 137.1
20 1 1 2 17.09 34.18 0.191 20.4 4 176.2 1972.0
21 2 1 -2 17.302 34.603 0.193 19.86 4 206.7 2641.7
22 2 2 0 17.691 35.382 0.197 18.92 4 82.7 402.8
23 2 2 -1 17.827 35.653 0.199 18.61 4 53.6 166.5
24 0 2 2 17.958 35.916 0.2 18.31 4 0.1 0.0
25 1 2 -2 18.026 36.051 0.201 18.16 4 102.9 599.2
26 3 0 -1 18.987 37.975 0.211 16.2 2 101.7 261.0
27 1 3 0 19.348 38.697 0.215 15.54 4 54.4 143.4
28 0 3 1 19.41 38.821 0.216 15.43 4 152.9 1123.3
29 1 0 -3 19.487 38.974 0.217 15.29 2 226.2 1218.0
30 3 1 -1 19.975 39.95 0.222 14.48 4 146.3 965.4
31 2 2 1 19.987 39.974 0.222 14.46 4 162.0 1181.8
32 1 3 -1 19.995 39.99 0.222 14.44 4 51.1 117.6
33 1 2 2 20.168 40.336 0.224 14.17 4 1.6 0.1
34 2 2 -2 20.352 40.704 0.226 13.89 4 45.3 88.8
35 3 1 0 20.365 40.729 0.226 13.87 4 93.5 377.4
36 1 1 -3 20.454 40.908 0.227 13.73 4 26.3 29.6
37 2 0 2 20.604 41.208 0.228 13.51 2 30.2 19.1
38 0 1 3 20.895 41.79 0.232 13.09 4 35.6 51.5
39 1 3 1 21.004 42.008 0.233 12.94 4 91.8 339.5
40 2 1 2 21.529 43.059 0.238 12.24 4 305.5 3559.2
41 3 1 -2 21.82 43.639 0.241 11.88 4 119.3 526.3
42 3 0 1 22.016 44.033 0.243 11.64 2 147.2 392.7
43 2 1 -3 22.1 44.199 0.244 11.54 4 4.5 0.7
44 1 0 3 22.46 44.92 0.248 11.13 2 138.8 333.7
45 2 3 0 22.506 45.012 0.248 11.08 4 61.7 131.5
46 2 3 -1 22.617 45.234 0.25 10.96 4 146.8 734.8
47 3 2 -1 22.722 45.445 0.251 10.84 4 22.3 16.9
48 0 3 2 22.725 45.45 0.251 10.84 4 76.7 198.5
49 1 3 -2 22.781 45.562 0.251 10.78 4 311.4 3255.4
50 3 1 1 22.896 45.791 0.253 10.66 4 72.9 176.4
51 3 2 0 23.074 46.149 0.254 10.47 4 248.6 2014.9
52 1 2 -3 23.155 46.31 0.255 10.39 4 16.6 8.9
53 1 1 3 23.326 46.652 0.257 10.22 4 29.1 27.0
54 0 2 3 23.555 47.111 0.259 9.99 4 167.2 869.9
55 2 2 2 24.134 48.268 0.265 9.46 4 38.4 43.4
56 3 2 -2 24.4 48.8 0.268 9.23 4 270.3 2098.3
57 2 3 1 24.427 48.854 0.268 9.2 4 101.1 293.1
58 1 3 2 24.581 49.163 0.27 9.07 4 312.8 2764.3
59 0 4 0 24.605 49.211 0.27 9.05 2 256.9 930.2
60 2 2 -3 24.657 49.314 0.271 9.01 4 134.3 506.3
61 3 0 -3 24.701 49.402 0.271 8.97 2 148.7 308.8
62 2 3 -2 24.739 49.478 0.272 8.94 4 103.7 299.6
63 3 2 1 25.391 50.783 0.278 8.43 4 14.2 5.3
64 3 1 -3 25.509 51.018 0.28 8.34 4 4.3 0.5
65 1 4 0 25.52 51.04 0.28 8.33 4 182.2 860.9
66 0 4 1 25.57 51.14 0.28 8.29 4 14.0 5.1
67 1 2 3 25.79 51.58 0.282 8.13 4 10.9 3.0
68 1 4 -1 26.043 52.087 0.285 7.95 4 72.3 129.3
69 4 0 0 26.279 52.559 0.287 7.79 2 200.6 488.3
70 4 1 -1 26.326 52.653 0.288 7.76 4 85.7 177.5
71 4 0 -2 26.674 53.348 0.291 7.53 2 294.9 1020.1
72 3 3 -1 26.806 53.612 0.293 7.45 4 84.6 166.0
73 1 4 1 26.873 53.747 0.293 7.41 4 96.2 213.4
74 1 1 -4 27.052 54.105 0.295 7.29 4 106.3 256.5
75 4 1 0 27.053 54.107 0.295 7.29 4 190.5 823.8
76 0 0 4 27.054 54.109 0.295 7.29 2 255.2 739.6
77 3 1 2 27.098 54.195 0.296 7.27 4 162.8 599.4
78 3 3 0 27.118 54.237 0.296 7.25 4 160.1 578.7
79 1 3 -3 27.19 54.381 0.297 7.21 4 12.3 3.4
80 2 0 -4 27.251 54.501 0.297 7.17 2 179.4 359.5
81 2 1 3 27.336 54.673 0.298 7.12 4 45.2 45.4
82 4 1 -2 27.44 54.88 0.299 7.06 4 103.8 236.9
83 0 3 3 27.547 55.094 0.3 7.0 4 3.1 0.2
84 0 1 4 27.813 55.627 0.303 6.85 4 108.7 252.0
85 3 2 -3 27.831 55.663 0.303 6.84 4 7.6 1.2
86 2 1 -4 28.006 56.012 0.305 6.74 4 186.1 727.0
87 2 3 2 28.066 56.131 0.305 6.71 4 89.7 168.3
88 2 4 0 28.136 56.271 0.306 6.67 4 198.3 816.9
89 2 4 -1 28.23 56.46 0.307 6.62 4 2.2 0.1
90 3 3 -2 28.305 56.61 0.308 6.58 4 202.6 841.0
91 0 4 2 28.322 56.644 0.308 6.57 4 56.8 66.1
92 1 4 -2 28.37 56.739 0.308 6.55 4 62.8 80.4
93 2 3 -3 28.537 57.074 0.31 6.46 4 8.6 1.5
94 4 2 -1 28.603 57.205 0.311 6.43 4 20.7 8.6
95 3 3 1 29.202 58.405 0.317 6.13 4 23.6 10.6
96 1 2 -4 29.291 58.581 0.318 6.09 4 220.3 920.3
97 4 2 0 29.291 58.583 0.318 6.09 4 17.3 5.7
98 3 2 2 29.333 58.667 0.318 6.07 4 98.8 184.7
99 4 1 1 29.528 59.056 0.32 5.98 4 19.8 7.3
100 2 2 3 29.56 59.12 0.32 5.97 4 137.2 349.7
101 1 3 3 29.566 59.132 0.32 5.97 4 63.0 73.7
102 4 2 -2 29.659 59.318 0.321 5.92 4 82.0 124.0
103 2 4 1 29.791 59.583 0.323 5.86 4 27.4 13.8
104 1 4 2 29.926 59.853 0.324 5.81 4 22.3 9.0
105 0 2 4 30.014 60.028 0.325 5.77 4 74.0 98.3
106 2 4 -2 30.064 60.129 0.325 5.75 4 142.4 362.8
107 2 2 -4 30.198 60.396 0.326 5.69 4 57.3 58.1
108 1 1 4 30.203 60.406 0.327 5.69 4 18.6 6.1
109 4 1 -3 30.257 60.514 0.327 5.66 4 7.3 0.9
110 3 1 -4 30.568 61.136 0.33 5.54 4 147.2 373.6
111 3 3 -3 31.445 62.889 0.339 5.2 4 27.0 11.8
112 4 2 1 31.654 63.309 0.341 5.13 4 127.8 260.9
113 3 0 3 31.861 63.722 0.343 5.05 2 132.3 137.8
114 3 4 -1 31.898 63.797 0.343 5.04 4 35.0 19.3
115 1 5 0 32.147 64.295 0.345 4.96 4 21.5 7.2
116 4 3 -1 32.162 64.324 0.346 4.95 4 126.3 245.9
117 3 4 0 32.179 64.358 0.346 4.95 4 133.5 274.6
118 0 5 1 32.191 64.381 0.346 4.94 4 68.3 71.9
119 1 4 -3 32.244 64.488 0.346 4.92 4 134.8 278.5
120 1 2 4 32.303 64.606 0.347 4.9 4 287.4 1261.0
121 4 2 -3 32.355 64.71 0.347 4.89 4 119.7 218.1
122 3 1 3 32.549 65.098 0.349 4.82 4 46.2 32.1
123 0 4 3 32.566 65.131 0.349 4.82 4 50.3 37.9
124 1 5 -1 32.6 65.201 0.35 4.81 4 107.7 173.6
125 5 0 -1 32.603 65.207 0.35 4.81 2 5.4 0.2
126 3 2 -4 32.655 65.31 0.35 4.79 4 134.8 271.3
127 1 3 -4 32.805 65.61 0.352 4.74 4 191.7 543.1
128 4 3 0 32.806 65.612 0.352 4.74 4 47.2 32.9
129 4 0 2 32.833 65.665 0.352 4.74 2 175.2 226.3
130 3 3 2 32.845 65.69 0.352 4.73 4 252.8 941.4
131 2 4 2 33.036 66.071 0.354 4.67 4 45.0 29.5
132 2 3 3 33.058 66.116 0.354 4.67 4 39.0 22.1
133 4 3 -2 33.151 66.301 0.355 4.64 4 33.3 16.0
134 3 4 -2 33.253 66.506 0.356 4.61 4 137.0 269.3
135 5 1 -1 33.284 66.567 0.356 4.6 4 108.3 168.0
136 1 5 1 33.326 66.651 0.357 4.59 4 102.4 149.7
137 2 0 4 33.342 66.685 0.357 4.58 2 301.3 647.8
138 2 4 -3 33.465 66.929 0.358 4.55 4 29.4 12.3
139 0 3 4 33.485 66.97 0.358 4.54 4 64.4 58.6
140 4 1 2 33.51 67.021 0.358 4.53 4 169.5 405.4
141 1 0 -5 33.622 67.245 0.359 4.5 2 33.7 8.0
142 2 3 -4 33.658 67.316 0.36 4.49 4 44.5 27.7
143 4 0 -4 33.861 67.722 0.362 4.44 2 107.4 79.7
144 5 1 -2 33.899 67.798 0.362 4.43 4 35.0 16.9
145 2 1 4 34.015 68.03 0.363 4.39 4 3.5 0.2
146 3 4 1 34.074 68.147 0.364 4.38 4 105.7 152.4
147 5 1 0 34.273 68.546 0.366 4.33 4 155.6 326.1
148 1 1 -5 34.292 68.585 0.366 4.32 4 105.0 148.5
149 1 4 3 34.408 68.816 0.367 4.29 4 98.8 130.4
150 2 5 0 34.443 68.886 0.367 4.28 4 134.7 242.0
151 2 5 -1 34.527 69.054 0.368 4.26 4 53.1 37.4
152 4 1 -4 34.529 69.058 0.368 4.26 4 235.8 737.6
153 3 2 3 34.571 69.142 0.368 4.25 4 3.0 0.1
154 0 5 2 34.609 69.218 0.369 4.24 4 273.3 986.2
155 1 5 -2 34.652 69.304 0.369 4.23 4 14.7 2.8
156 2 1 -5 34.775 69.55 0.37 4.2 4 81.4 86.6
157 4 3 1 35.036 70.072 0.373 4.14 4 71.2 65.3
158 5 2 -1 35.285 70.57 0.375 4.08 4 18.1 4.2
159 0 1 5 35.309 70.619 0.375 4.07 4 73.8 69.0
160 5 0 -3 35.425 70.851 0.376 4.05 2 130.2 106.7
161 4 2 2 35.506 71.011 0.377 4.03 4 57.7 41.7
162 1 3 4 35.654 71.307 0.378 3.99 4 52.0 33.7
163 4 3 -3 35.703 71.406 0.379 3.98 4 9.7 1.2
164 5 2 -2 35.884 71.768 0.38 3.94 4 256.3 806.6
165 2 5 1 35.932 71.865 0.381 3.93 4 45.2 25.0
166 3 3 -4 35.99 71.979 0.381 3.92 4 268.1 877.5
167 2 2 4 35.997 71.994 0.382 3.92 4 95.5 111.3
168 1 5 2 36.055 72.11 0.382 3.91 4 13.8 2.3
169 5 1 -3 36.08 72.16 0.382 3.9 4 40.2 19.6
170 3 0 -5 36.081 72.162 0.382 3.9 2 91.7 51.0
171 3 4 -3 36.15 72.301 0.383 3.89 4 121.7 179.4
172 5 0 1 36.158 72.315 0.383 3.89 2 156.6 148.4
173 2 5 -2 36.181 72.361 0.383 3.88 4 212.5 545.6
174 5 2 0 36.249 72.498 0.384 3.87 4 141.3 240.5
175 1 2 -5 36.268 72.536 0.384 3.86 4 4.5 0.2
176 4 2 -4 36.499 72.997 0.386 3.82 4 36.3 15.7
177 3 1 -5 36.731 73.461 0.388 3.77 4 71.1 59.3
178 2 2 -5 36.739 73.478 0.388 3.77 4 25.0 7.3
179 5 1 1 36.807 73.614 0.389 3.76 4 72.4 61.4
180 4 4 -1 36.822 73.645 0.389 3.75 4 35.3 14.6
181 1 0 5 37.131 74.262 0.392 3.7 2 21.6 2.7
182 0 2 5 37.262 74.524 0.393 3.67 4 25.4 7.4
183 1 4 -4 37.428 74.856 0.395 3.64 4 136.9 212.4
184 4 4 0 37.429 74.857 0.395 3.64 4 140.8 224.8
185 3 4 2 37.466 74.931 0.395 3.64 4 56.4 35.9
186 2 4 3 37.667 75.333 0.397 3.6 4 60.4 41.0
187 4 4 -2 37.754 75.509 0.397 3.59 4 163.6 298.8
188 1 1 5 37.774 75.548 0.398 3.58 4 128.0 182.7
189 3 3 3 37.829 75.658 0.398 3.57 4 46.6 24.1
190 3 5 -1 37.864 75.728 0.398 3.57 4 133.5 197.9
191 5 2 -3 38.017 76.034 0.4 3.54 4 4.7 0.2
192 0 4 4 38.071 76.141 0.4 3.53 4 191.1 401.8
193 3 5 0 38.124 76.248 0.401 3.52 4 12.5 1.7
194 1 5 -3 38.184 76.369 0.401 3.51 4 21.4 5.0
195 2 4 -4 38.235 76.469 0.402 3.51 4 138.2 208.5
196 0 5 3 38.484 76.967 0.404 3.47 4 44.6 21.5
197 5 3 -1 38.519 77.038 0.404 3.46 4 77.4 64.6
198 0 6 0 38.649 77.299 0.405 3.44 2 226.3 274.5
199 3 2 -5 38.656 77.312 0.405 3.44 4 0.4 0.0
200 5 2 1 38.731 77.461 0.406 3.43 4 25.7 7.1
201 4 3 2 38.733 77.465 0.406 3.43 4 75.8 61.3
202 4 1 3 38.796 77.592 0.407 3.42 4 87.4 81.3
203 2 5 2 38.922 77.844 0.408 3.4 4 264.4 740.0
204 3 1 4 39.074 78.148 0.409 3.38 4 45.1 21.4
205 5 3 -2 39.1 78.199 0.409 3.38 4 69.8 51.2
206 3 5 -2 39.126 78.252 0.41 3.37 4 13.7 2.0
207 2 3 4 39.209 78.419 0.41 3.36 4 8.5 0.8
208 2 5 -3 39.324 78.648 0.411 3.34 4 25.2 6.6
209 1 6 0 39.367 78.734 0.412 3.34 4 136.6 193.9
210 0 6 1 39.406 78.813 0.412 3.33 4 84.1 73.3
211 5 3 0 39.454 78.908 0.412 3.33 4 237.5 584.0
212 1 3 -5 39.472 78.944 0.413 3.32 4 65.9 45.0
213 4 4 1 39.549 79.097 0.413 3.31 4 50.4 26.2
214 1 2 5 39.682 79.365 0.414 3.3 4 2.4 0.1
215 4 3 -4 39.697 79.393 0.415 3.29 4 79.4 64.6
216 5 1 -4 39.724 79.448 0.415 3.29 4 150.6 232.4
217 1 6 -1 39.784 79.568 0.415 3.28 4 48.2 23.7
218 3 5 1 39.897 79.794 0.416 3.27 4 90.9 84.0
219 2 3 -5 39.931 79.861 0.417 3.26 4 94.6 90.9
220 4 1 -5 40.079 80.159 0.418 3.24 4 65.2 43.0
221 1 4 4 40.141 80.282 0.418 3.24 4 150.0 226.7
222 4 4 -3 40.189 80.377 0.419 3.23 4 29.0 8.5
223 1 5 3 40.212 80.425 0.419 3.23 4 55.3 30.8
224 0 3 5 40.44 80.881 0.421 3.2 4 110.2 121.0
225 1 6 1 40.456 80.912 0.421 3.2 4 30.3 9.1
226 3 4 -4 40.464 80.928 0.421 3.2 4 64.9 42.0
227 6 0 -2 40.596 81.192 0.422 3.18 2 265.2 348.4
228 4 2 3 40.691 81.381 0.423 3.17 4 111.9 123.7
229 5 1 2 40.781 81.561 0.424 3.16 4 85.6 72.1
230 3 2 4 40.965 81.931 0.426 3.14 4 222.3 483.6
231 6 1 -1 40.985 81.97 0.426 3.14 4 66.8 43.6
232 5 3 -3 41.179 82.357 0.427 3.12 4 25.6 6.4
233 6 1 -2 41.223 82.447 0.428 3.11 4 36.4 12.9
234 2 6 0 41.5 83.001 0.43 3.09 4 206.2 408.5
235 2 6 -1 41.58 83.159 0.431 3.08 4 39.1 14.7
236 2 1 5 41.604 83.207 0.431 3.08 4 100.2 96.2
237 5 2 -4 41.608 83.217 0.431 3.08 4 2.4 0.1
238 6 0 0 41.615 83.23 0.431 3.07 2 81.2 31.5
239 0 6 2 41.657 83.314 0.431 3.07 4 70.2 47.1
240 1 6 -2 41.697 83.394 0.432 3.07 4 64.0 39.1
241 3 3 -5 41.805 83.61 0.433 3.06 4 80.3 61.4
242 2 0 -6 41.85 83.7 0.433 3.05 2 256.7 313.2
243 3 5 -3 41.872 83.743 0.433 3.05 4 25.4 6.1
244 5 3 1 41.878 83.757 0.433 3.05 4 5.6 0.3
245 4 2 -5 41.96 83.921 0.434 3.04 4 79.1 59.2
246 6 1 0 42.239 84.479 0.436 3.02 4 201.2 380.1
247 3 4 3 42.245 84.491 0.436 3.02 4 100.3 94.5
248 1 1 -6 42.354 84.708 0.437 3.01 4 108.5 110.3
249 2 1 -6 42.474 84.948 0.438 3.0 4 108.9 110.6
250 4 5 -1 42.517 85.034 0.439 2.99 4 78.1 56.8
251 5 2 2 42.656 85.311 0.44 2.98 4 167.3 259.7
252 1 3 5 42.815 85.63 0.441 2.97 4 63.6 37.4
253 6 2 -1 42.859 85.717 0.442 2.97 4 9.7 0.9
254 2 6 1 42.91 85.82 0.442 2.96 4 113.0 117.7
255 5 4 -1 42.918 85.836 0.442 2.96 4 32.3 9.6
256 6 1 -3 42.95 85.9 0.442 2.96 4 41.7 16.1
257 0 0 6 43.02 86.04 0.443 2.95 2 150.1 103.5
258 1 6 2 43.027 86.054 0.443 2.95 4 14.6 2.0
259 6 2 -2 43.095 86.19 0.443 2.95 4 70.5 45.6
260 1 5 -4 43.102 86.203 0.444 2.95 4 15.4 2.2
261 4 5 0 43.102 86.205 0.444 2.95 4 185.4 315.4
262 4 4 2 43.127 86.254 0.444 2.94 4 137.6 173.6
263 3 5 2 43.138 86.276 0.444 2.94 4 23.7 5.1
264 2 6 -2 43.147 86.293 0.444 2.94 4 132.3 160.3
265 2 5 3 43.333 86.666 0.445 2.93 4 41.0 15.4
266 4 5 -2 43.418 86.835 0.446 2.92 4 118.4 127.7
267 2 2 5 43.473 86.947 0.447 2.92 4 7.6 0.5
268 5 4 -2 43.486 86.972 0.447 2.92 4 163.7 243.5
269 2 4 4 43.594 87.188 0.448 2.91 4 198.7 358.0
270 0 1 6 43.642 87.283 0.448 2.91 4 152.3 210.1
271 0 5 4 43.725 87.45 0.449 2.9 4 116.4 122.5
272 4 3 3 43.81 87.621 0.449 2.9 4 98.0 86.7
273 5 4 0 43.834 87.668 0.45 2.89 4 55.1 27.3
274 1 4 -5 43.852 87.703 0.45 2.89 4 16.6 2.5
275 2 5 -4 43.884 87.769 0.45 2.89 4 181.6 296.9
276 3 1 -6 44.001 88.001 0.451 2.88 4 35.0 11.0
277 4 4 -4 44.072 88.145 0.452 2.88 4 64.7 37.6
278 3 3 4 44.083 88.165 0.452 2.88 4 42.1 15.9
279 6 2 0 44.106 88.212 0.452 2.88 4 8.1 0.6
280 5 0 -5 44.145 88.29 0.452 2.88 2 90.1 36.4
281 1 2 -6 44.22 88.44 0.453 2.87 4 206.3 380.6
282 2 4 -5 44.303 88.605 0.453 2.87 4 11.2 1.1
283 2 2 -6 44.34 88.679 0.454 2.86 4 68.0 41.2
284 5 3 -4 44.72 89.441 0.457 2.84 4 247.1 540.4
285 4 0 4 44.733 89.467 0.457 2.84 2 227.0 228.0
286 5 1 -5 44.766 89.532 0.457 2.84 4 54.7 26.5
287 3 6 -1 44.766 89.533 0.457 2.84 4 28.3 7.1
288 0 4 5 44.805 89.611 0.457 2.84 4 17.5 2.7
289 6 2 -3 44.814 89.629 0.458 2.84 4 128.9 146.9
290 6 1 1 44.971 89.942 0.459 2.83 4 12.2 1.3
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 -1 8.007 16.014 5.52983 756.8 5.9 5.9 5.6
2 1 1 0 8.74 17.479 5.06953 858.5 6.7 6.7 5.6
3 0 1 1 8.868 17.736 4.99669 2144.9 16.7 16.8 5.6
4 1 1 -1 10.014 20.028 4.42965 1756.0 13.7 13.8 5.6
5 1 0 1 10.134 20.268 4.37778 759.1 5.9 5.9 5.6
6 1 1 1 11.797 23.593 3.76782 851.7 6.6 6.7 5.6
7 0 2 0 12.016 24.032 3.7 1054.4 8.2 8.2 5.6
8 2 0 0 12.79 25.579 3.47954 7287.6 56.8 56.8 5.6
9 0 0 2 13.145 26.29 3.38708 434.7 3.4 3.4 5.6
10 1 2 0 13.638 27.275 3.26695 12836.8 100.0 100.0 5.6
11 0 2 1 13.722 27.444 3.24721 381.7 3.0 3.0 5.6
12 2 1 0 14.16 28.319 3.14882 1695.1 13.2 13.2 5.6
13 2 1 -1 14.325 28.649 3.11329 459.7 3.6 3.6 5.6
14 0 1 2 14.484 28.968 3.0798 8328.6 64.9 64.8 5.6
15 1 1 -2 14.566 29.132 3.06282 3673.0 28.6 28.6 5.6
16 2 0 -2 16.176 32.352 2.76492 2270.0 17.7 17.6 5.6
17 2 1 1 16.881 33.763 2.65256 137.1 1.1 1.1 5.7
18 1 1 2 17.09 34.18 2.62113 1972.0 15.4 15.3 5.7
19 2 1 -2 17.302 34.603 2.59003 2641.7 20.6 20.5 5.7
20 2 2 0 17.691 35.382 2.53476 402.8 3.1 3.1 5.7
21 2 2 -1 17.827 35.653 2.51612 166.5 1.3 1.3 5.7
22 1 2 -2 18.026 36.051 2.48925 599.2 4.7 4.6 5.7
23 3 0 -1 18.987 37.975 2.36746 261.0 2.0 2.0 5.7
24 1 3 0 19.348 38.697 2.32494 143.4 1.1 1.1 5.7
25 0 3 1 19.41 38.821 2.31779 1123.3 8.8 8.7 5.7
26 1 0 -3 19.487 38.974 2.30904 1218.0 9.5 9.4 5.7
27 2 2 1 19.987 39.974 2.25355 2264.8 17.6 17.4 5.7
28 3 1 0 20.365 40.729 2.21349 466.2 3.6 3.6 5.7
29 1 3 1 21.004 42.008 2.14901 339.5 2.6 2.6 5.7
30 2 1 2 21.529 43.059 2.09899 3559.2 27.7 27.3 5.7
31 3 1 -2 21.82 43.639 2.0724 526.3 4.1 4.0 5.7
32 3 0 1 22.016 44.033 2.05479 392.7 3.1 3.0 5.7
33 1 0 3 22.46 44.92 2.01624 333.7 2.6 2.6 5.7
34 2 3 0 22.506 45.012 2.01232 131.5 1.0 1.0 5.7
35 2 3 -1 22.617 45.234 2.00295 734.8 5.7 5.6 5.7
36 0 3 2 22.725 45.45 1.99395 215.3 1.7 1.6 5.7
37 1 3 -2 22.781 45.562 1.98932 3255.4 25.4 24.9 5.7
38 3 1 1 22.896 45.791 1.97988 176.4 1.4 1.4 5.7
39 3 2 0 23.074 46.149 1.96538 2014.9 15.7 15.4 5.7
40 0 2 3 23.555 47.111 1.92746 869.9 6.8 6.6 5.7
41 3 2 -2 24.4 48.8 1.86461 2391.4 18.6 18.2 5.7
42 1 3 2 24.581 49.163 1.85171 3694.5 28.8 28.2 5.7
43 2 2 -3 24.657 49.314 1.84636 506.3 3.9 3.9 5.7
44 3 0 -3 24.701 49.402 1.84328 308.8 2.4 2.4 5.7
45 2 3 -2 24.739 49.478 1.84064 299.6 2.3 2.3 5.7
46 1 4 0 25.52 51.04 1.7879 860.9 6.7 6.5 5.8
47 1 4 -1 26.043 52.087 1.75442 129.3 1.0 1.0 5.8
48 4 0 0 26.279 52.559 1.73977 488.3 3.8 3.7 5.8
49 4 1 -1 26.326 52.653 1.73688 177.5 1.4 1.3 5.8
50 4 0 -2 26.674 53.348 1.71589 1020.1 7.9 7.7 5.8
51 3 3 -1 26.806 53.612 1.70804 166.0 1.3 1.3 5.8
52 1 4 1 26.873 53.747 1.70409 213.4 1.7 1.6 5.8
53 0 0 4 27.054 54.109 1.69354 1819.9 14.2 13.8 5.8
54 3 1 2 27.098 54.195 1.69104 1178.1 9.2 8.9 5.8
55 2 0 -4 27.251 54.501 1.68227 359.5 2.8 2.7 5.8
56 4 1 -2 27.44 54.88 1.67154 236.9 1.8 1.8 5.8
57 0 1 4 27.813 55.627 1.65086 253.2 2.0 1.9 5.8
58 2 1 -4 28.006 56.012 1.64041 727.0 5.7 5.5 5.8
59 2 3 2 28.066 56.131 1.63722 168.3 1.3 1.3 5.8
60 2 4 0 28.136 56.271 1.63347 816.9 6.4 6.2 5.8
61 3 3 -2 28.305 56.61 1.6245 907.2 7.1 6.9 5.8
62 1 2 -4 29.291 58.581 1.57445 925.9 7.2 7.0 5.8
63 3 2 2 29.333 58.667 1.57236 184.7 1.4 1.4 5.8
64 2 2 3 29.56 59.12 1.56137 423.4 3.3 3.2 5.8
65 2 4 -2 30.064 60.129 1.53757 362.8 2.8 2.7 5.8
66 3 1 -4 30.568 61.136 1.51462 373.6 2.9 2.8 5.8
67 4 2 1 31.654 63.309 1.46778 260.9 2.0 2.0 5.9
68 3 0 3 31.861 63.722 1.45926 137.8 1.1 1.0 5.9
69 3 4 0 32.179 64.358 1.44636 599.6 4.7 4.5 5.9
70 1 4 -3 32.244 64.488 1.44376 278.5 2.2 2.1 5.9
71 1 2 4 32.303 64.606 1.44141 1261.0 9.8 9.4 5.9
72 4 2 -3 32.355 64.71 1.43934 218.1 1.7 1.6 5.9
73 1 5 -1 32.6 65.201 1.42968 173.8 1.4 1.3 5.9
74 3 2 -4 32.655 65.31 1.42756 271.3 2.1 2.0 5.9
75 1 3 -4 32.805 65.61 1.42175 802.2 6.2 6.0 5.9
76 3 3 2 32.845 65.69 1.42021 941.4 7.3 7.0 5.9
77 3 4 -2 33.253 66.506 1.40475 269.3 2.1 2.0 5.9
78 5 1 -1 33.284 66.567 1.40361 168.0 1.3 1.2 5.9
79 2 0 4 33.342 66.685 1.40143 797.5 6.2 5.9 5.9
80 4 1 2 33.51 67.021 1.39521 476.3 3.7 3.5 5.9
81 3 4 1 34.074 68.147 1.37486 152.4 1.2 1.1 5.9
82 5 1 0 34.273 68.546 1.36783 474.5 3.7 3.5 5.9
83 1 4 3 34.408 68.816 1.36314 130.4 1.0 1.0 5.9
84 2 5 0 34.443 68.886 1.36192 242.0 1.9 1.8 5.9
85 4 1 -4 34.529 69.058 1.35895 775.0 6.0 5.7 5.9
86 0 5 2 34.609 69.218 1.35618 986.2 7.7 7.3 5.9
87 5 2 -2 35.884 71.768 1.31414 806.6 6.3 5.9 5.9
88 3 3 -4 35.99 71.979 1.31081 988.7 7.7 7.3 5.9
89 3 4 -3 36.15 72.301 1.30576 327.8 2.6 2.4 5.9
90 2 5 -2 36.181 72.361 1.30483 545.6 4.3 4.0 5.9
91 5 2 0 36.249 72.498 1.3027 240.7 1.9 1.8 5.9
92 4 4 0 37.429 74.857 1.26738 437.2 3.4 3.2 6.0
93 4 4 -2 37.754 75.509 1.25806 481.6 3.8 3.5 6.0
94 3 5 -1 37.864 75.728 1.25496 197.9 1.5 1.4 6.0
95 0 4 4 38.071 76.141 1.24917 401.8 3.1 2.9 6.0
96 2 4 -4 38.235 76.469 1.24463 208.5 1.6 1.5 6.0
97 0 6 0 38.649 77.299 1.23333 274.5 2.1 2.0 6.0
98 2 5 2 38.922 77.844 1.22605 740.0 5.8 5.4 6.0
99 1 6 0 39.367 78.734 1.21441 193.9 1.5 1.4 6.0
100 5 3 0 39.454 78.908 1.21217 629.0 4.9 4.6 6.0
101 5 1 -4 39.724 79.448 1.20527 297.0 2.3 2.2 6.0
102 1 4 4 40.141 80.282 1.19484 226.7 1.8 1.6 6.0
103 0 3 5 40.44 80.881 1.1875 172.1 1.3 1.2 6.1
104 6 0 -2 40.596 81.192 1.18373 348.4 2.7 2.5 6.1
105 3 2 4 40.965 81.931 1.17492 527.1 4.1 3.8 6.1
106 2 6 0 41.5 83.001 1.16247 408.5 3.2 2.9 6.1
107 2 1 5 41.604 83.207 1.1601 142.5 1.1 1.0 6.1
108 2 0 -6 41.85 83.7 1.15452 319.6 2.5 2.3 6.1
109 6 1 0 42.239 84.479 1.14586 474.6 3.7 3.4 6.1
110 5 2 2 42.656 85.311 1.13679 259.7 2.0 1.9 6.1
111 4 5 0 43.102 86.205 1.12729 702.2 5.5 5.0 6.1
112 5 4 -2 43.486 86.972 1.1193 243.5 1.9 1.7 6.1
113 2 4 4 43.594 87.188 1.11709 358.0 2.8 2.5 6.2
114 0 1 6 43.642 87.283 1.11611 210.1 1.6 1.5 6.2
115 2 5 -4 43.884 87.769 1.11119 296.9 2.3 2.1 6.2
116 1 2 -6 44.22 88.44 1.10448 380.6 3.0 2.7 6.2
117 5 3 -4 44.72 89.441 1.0947 768.4 6.0 5.4 6.2
118 6 2 -3 44.814 89.629 1.09289 149.6 1.2 1.1 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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