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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ROOSEVELTITE
1, alpha
BiAsO(4)
Monoclinic P 2(1)/n Z = 4
R =0.027 NR =772
7 .9 .1992
Ref.Str.:
Bedlivy D., Mereiter K. (1982)
* Acta Cryst., B38, 1559-1561
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.879 alpha = 90.0
b = 7.159 beta = 104.84
c = 6.732 gamma = 90.0
Unit cell volume (cub. angs.) = 320.47
Molar volume ( cub.cm/mol.) = 48.26
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.2816 0.1337 0.0841 0.94 Bi = 1.00
2 0.2989 0.1625 0.6123 0.52 As = 1.00
3 0.2618 0.0011 0.4279 0.9 O = 1.00
4 0.387 0.3536 0.5191 1.1 O = 1.00
5 0.4731 0.1125 0.8318 0.9 O = 1.00
6 0.109 0.2074 0.7199 1.1 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.2816 0.1337 0.0841
2 2 0.2989 0.1625 0.6123
3 3 0.2618 0.0011 0.4279
4 4 0.387 0.3536 0.5191
5 5 0.4731 0.1125 0.8318
6 6 0.109 0.2074 0.7199
7 1 0.7184 0.8663 0.9159
8 2 0.7011 0.8375 0.3877
9 3 0.7382 0.9989 0.5721
10 4 0.613 0.6464 0.4809
11 5 0.5269 0.8875 0.1682
12 6 0.891 0.7926 0.2801
13 1 0.7816 0.3663 0.5841
14 2 0.7989 0.3375 0.1123
15 3 0.7618 0.4989 0.9279
16 4 0.887 0.1464 0.0191
17 5 0.9731 0.3875 0.3318
18 6 0.609 0.2926 0.2199
19 1 0.2184 0.6337 0.4159
20 2 0.2011 0.6625 0.8877
21 3 0.2382 0.5011 0.0721
22 4 0.113 0.8536 0.9809
23 5 0.0269 0.6125 0.6682
24 6 0.391 0.7074 0.7801
X-ray density (g/cm cub.) = 7.21
MU (1/cm) = 1183.905 Mass attenuation coefficient (cm**2/g) = 164.243
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Bi 3.072 8
2.5373 3
2.4061 5
2.4916 6
2.4052 5
2.6381 4
2.4794 6
2.646 3
2.3315 4
2 As 2.46 4
1.667 3
1.6815 4
1.6854 5
1.6791 6
3 O 3.264 8
2.6863 4
2.8491 5
2.8651 6
3.1706 3
2.9456 5
2.9024 6
3.1049 4
3.123 6
4 O 3.264 8
2.6863 3
2.6688 5
2.8114 6
2.6612 4
2.8136 5
2.8558 6
3.1049 3
3.0787 6
5 O 3.264 8
2.8491 3
2.6688 4
2.5171 6
2.9456 3
2.726 5
2.8136 4
2.848 6
2.958 6
6 O 3.264 9
2.8651 3
2.8114 4
2.5171 5
2.9024 3
2.8558 4
2.848 5
3.123 3
3.0787 4
2.958 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 8.213 16.426 0.093 95.07 2 43.0 342.9
2 1 1 0 9.097 18.193 0.103 77.08 4 61.5 1133.7
3 0 1 1 9.205 18.409 0.104 75.23 4 122.0 4361.4
4 1 1 -1 10.302 20.604 0.116 59.62 4 98.5 2251.1
5 1 0 1 10.697 21.394 0.12 55.15 2 76.4 626.2
6 1 1 1 12.389 24.778 0.139 40.58 4 86.6 1185.3
7 0 2 0 12.427 24.854 0.14 40.32 2 79.2 492.6
8 2 0 0 13.396 26.792 0.15 34.41 2 331.8 7377.6
9 0 0 2 13.694 27.388 0.154 32.84 2 154.0 1516.7
10 1 2 0 14.146 28.292 0.159 30.65 4 349.5 14586.9
11 0 2 1 14.217 28.434 0.159 30.33 4 42.6 214.4
12 2 1 -1 14.796 29.591 0.166 27.85 4 93.4 946.4
13 2 1 0 14.8 29.6 0.166 27.83 4 129.7 1824.3
14 1 2 -1 14.969 29.937 0.168 27.17 4 30.5 98.1
15 1 1 -2 15.001 30.001 0.168 27.04 4 174.8 3218.0
16 0 1 2 15.073 30.145 0.169 26.77 4 259.3 7009.3
17 1 2 1 16.51 33.02 0.184 21.99 4 44.5 169.8
18 2 0 -2 16.601 33.201 0.185 21.73 2 288.9 3531.8
19 2 1 -2 17.776 35.551 0.198 18.73 4 151.7 1678.3
20 2 1 1 17.786 35.573 0.198 18.7 4 55.8 227.1
21 1 1 2 17.961 35.921 0.2 18.31 4 177.7 2251.7
22 2 2 -1 18.43 36.86 0.205 17.3 4 18.3 22.7
23 2 2 0 18.433 36.867 0.205 17.29 4 38.9 101.8
24 1 2 -2 18.599 37.198 0.207 16.95 4 155.6 1598.2
25 0 2 2 18.658 37.317 0.208 16.83 4 2.5 0.4
26 3 0 -1 19.707 39.414 0.219 14.92 2 63.1 115.6
27 1 3 0 20.056 40.113 0.223 14.35 4 51.2 146.7
28 0 3 1 20.109 40.218 0.223 14.26 4 137.5 1050.1
29 1 0 -3 20.131 40.261 0.223 14.23 2 214.9 1280.1
30 1 3 -1 20.67 41.34 0.229 13.41 4 98.0 501.6
31 3 1 -1 20.73 41.459 0.23 13.33 4 130.7 886.1
32 2 2 -2 20.958 41.915 0.232 13.01 4 37.5 71.2
33 2 2 1 20.967 41.934 0.232 12.99 4 150.1 1139.5
34 1 2 2 21.119 42.238 0.234 12.78 4 64.7 208.2
35 1 1 -3 21.136 42.273 0.234 12.76 4 30.2 45.5
36 3 1 0 21.333 42.667 0.236 12.5 4 110.5 594.2
37 0 1 3 21.78 43.561 0.241 11.93 4 17.6 14.4
38 2 0 2 21.792 43.584 0.241 11.91 2 18.6 8.0
39 1 3 1 21.861 43.721 0.242 11.83 4 120.9 673.4
40 3 1 -2 22.484 44.968 0.248 11.1 4 78.5 266.3
41 2 1 -3 22.723 45.446 0.251 10.84 4 64.4 175.2
42 2 1 2 22.738 45.475 0.251 10.83 4 275.9 3210.5
43 3 0 1 23.252 46.505 0.256 10.29 2 130.9 343.2
44 2 3 -1 23.408 46.816 0.258 10.14 4 115.6 527.3
45 2 3 0 23.411 46.822 0.258 10.13 4 79.1 247.2
46 1 3 -2 23.548 47.095 0.259 10.0 4 241.2 2267.0
47 3 2 -1 23.579 47.159 0.26 9.97 4 8.2 2.6
48 0 3 2 23.597 47.193 0.26 9.95 4 106.3 438.4
49 1 0 3 23.624 47.249 0.26 9.93 2 149.5 432.1
50 1 2 -3 23.948 47.895 0.263 9.63 4 18.5 12.8
51 3 2 0 24.126 48.253 0.265 9.47 4 231.5 1976.1
52 3 1 1 24.153 48.307 0.266 9.44 4 73.0 196.1
53 1 1 3 24.515 49.03 0.269 9.13 4 30.3 32.7
54 0 2 3 24.533 49.066 0.27 9.11 4 169.8 1023.8
55 3 2 -2 25.177 50.354 0.276 8.59 4 298.4 2979.7
56 3 0 -3 25.376 50.751 0.278 8.44 2 111.0 202.5
57 2 2 -3 25.397 50.793 0.278 8.42 4 119.7 469.9
58 2 2 2 25.41 50.82 0.279 8.41 4 22.4 16.4
59 0 4 0 25.492 50.984 0.279 8.35 2 271.0 1194.7
60 2 3 -2 25.535 51.07 0.28 8.32 4 101.9 336.4
61 2 3 1 25.543 51.086 0.28 8.31 4 85.8 238.1
62 1 3 2 25.674 51.348 0.281 8.22 4 258.6 2140.0
63 3 1 -3 26.222 52.444 0.287 7.83 4 61.5 115.4
64 1 4 0 26.468 52.936 0.289 7.67 4 113.5 384.4
65 0 4 1 26.511 53.021 0.29 7.64 4 29.1 25.2
66 3 2 1 26.719 53.439 0.292 7.5 4 9.6 2.7
67 1 4 -1 26.967 53.933 0.294 7.35 4 46.0 60.6
68 1 2 3 27.056 54.112 0.295 7.29 4 17.0 8.2
69 4 1 -1 27.429 54.857 0.299 7.07 4 89.1 218.6
70 4 0 -2 27.594 55.188 0.301 6.97 2 293.8 1172.5
71 4 0 0 27.604 55.208 0.301 6.97 2 174.8 414.4
72 3 3 -1 27.827 55.653 0.303 6.84 4 120.7 388.0
73 1 4 1 27.95 55.901 0.304 6.77 4 87.7 202.8
74 1 1 -4 28.047 56.093 0.305 6.72 4 153.8 619.2
75 2 0 -4 28.087 56.174 0.306 6.7 2 61.6 49.6
76 1 3 -3 28.154 56.309 0.306 6.66 4 20.5 10.9
77 0 0 4 28.26 56.52 0.307 6.61 2 173.0 384.8
78 3 3 0 28.314 56.628 0.308 6.58 4 138.4 490.7
79 4 1 -2 28.394 56.788 0.309 6.54 4 44.5 50.3
80 4 1 0 28.404 56.808 0.309 6.53 4 172.7 758.6
81 3 2 -3 28.656 57.311 0.311 6.4 4 31.1 24.1
82 0 3 3 28.678 57.356 0.312 6.39 4 53.1 70.2
83 3 1 2 28.694 57.389 0.312 6.38 4 167.0 693.5
84 2 1 -4 28.878 57.757 0.313 6.29 4 202.6 1005.4
85 2 1 3 28.895 57.791 0.314 6.28 4 12.8 4.0
86 0 1 4 29.048 58.097 0.315 6.21 4 157.3 598.1
87 3 3 -2 29.258 58.515 0.317 6.11 4 126.5 380.6
88 2 4 -1 29.258 58.516 0.317 6.11 4 10.3 2.5
89 2 4 0 29.26 58.521 0.317 6.11 4 196.3 916.6
90 1 4 -2 29.377 58.754 0.318 6.05 4 45.7 49.2
91 0 4 2 29.419 58.839 0.319 6.03 4 108.0 274.0
92 2 3 -3 29.456 58.912 0.319 6.02 4 58.0 78.9
93 2 3 2 29.468 58.937 0.319 6.01 4 128.3 385.4
94 4 2 -1 29.796 59.592 0.323 5.86 4 13.4 4.1
95 1 2 -4 30.383 60.766 0.328 5.61 4 119.1 310.0
96 3 3 1 30.66 61.32 0.331 5.5 4 46.1 45.4
97 4 2 -2 30.714 61.427 0.332 5.48 4 58.9 73.9
98 4 2 0 30.723 61.446 0.332 5.48 4 1.3 0.0
99 1 3 3 30.969 61.938 0.334 5.38 4 33.0 22.8
100 3 2 2 31.0 62.0 0.334 5.37 4 51.9 56.4
101 2 4 -2 31.103 62.206 0.335 5.33 4 183.4 698.3
102 2 4 1 31.11 62.22 0.335 5.33 4 20.0 8.3
103 2 2 -4 31.175 62.351 0.336 5.3 4 13.6 3.8
104 4 1 -3 31.183 62.367 0.336 5.3 4 52.0 55.9
105 2 2 3 31.192 62.384 0.336 5.29 4 154.9 495.1
106 4 1 1 31.202 62.404 0.336 5.29 4 26.9 14.9
107 1 4 2 31.225 62.45 0.337 5.28 4 5.8 0.7
108 0 2 4 31.338 62.676 0.338 5.24 4 29.3 17.5
109 3 1 -4 31.451 62.902 0.339 5.2 4 159.7 516.2
110 1 1 4 31.774 63.547 0.342 5.08 4 70.2 97.7
111 3 3 -3 32.447 64.893 0.348 4.86 4 75.1 106.8
112 3 4 -1 33.145 66.289 0.355 4.64 4 1.2 0.0
113 4 2 -3 33.387 66.774 0.357 4.57 4 69.1 84.9
114 1 5 0 33.388 66.777 0.357 4.57 4 28.1 14.1
115 4 2 1 33.405 66.811 0.357 4.56 4 109.6 213.7
116 0 5 1 33.425 66.85 0.358 4.56 4 122.6 267.0
117 1 4 -3 33.44 66.881 0.358 4.55 4 138.9 342.3
118 4 3 -1 33.511 67.022 0.358 4.53 4 86.9 133.4
119 3 4 0 33.585 67.17 0.359 4.51 4 68.0 81.2
120 3 2 -4 33.645 67.291 0.36 4.5 4 14.4 3.6
121 1 5 -1 33.823 67.645 0.361 4.45 4 79.0 108.1
122 3 0 3 33.838 67.677 0.361 4.44 2 154.6 206.9
123 0 4 3 33.916 67.831 0.362 4.42 4 0.1 0.0
124 1 2 4 33.957 67.914 0.363 4.41 4 207.1 736.4
125 1 3 -4 34.062 68.123 0.364 4.38 4 207.8 736.7
126 5 0 -1 34.103 68.206 0.364 4.37 2 37.4 11.9
127 4 3 -2 34.373 68.746 0.366 4.3 4 19.1 6.1
128 4 3 0 34.382 68.764 0.367 4.3 4 72.4 87.8
129 3 4 -2 34.444 68.888 0.367 4.28 4 95.7 152.8
130 3 1 3 34.552 69.104 0.368 4.25 4 5.4 0.5
131 2 4 -3 34.626 69.251 0.369 4.24 4 25.2 10.5
132 2 4 2 34.637 69.273 0.369 4.23 4 4.4 0.3
133 3 3 2 34.643 69.286 0.369 4.23 4 214.1 755.4
134 1 5 1 34.688 69.375 0.369 4.22 4 86.1 121.7
135 2 3 -4 34.809 69.617 0.371 4.19 4 93.7 143.4
136 5 1 -1 34.814 69.627 0.371 4.19 4 74.8 91.2
137 2 3 3 34.824 69.648 0.371 4.19 4 16.9 4.7
138 4 0 -4 34.848 69.696 0.371 4.18 2 5.7 0.3
139 4 0 2 34.875 69.749 0.371 4.17 2 118.3 113.8
140 0 3 4 34.962 69.925 0.372 4.15 4 110.1 196.0
141 1 0 -5 34.975 69.95 0.372 4.15 2 120.1 116.7
142 5 1 -2 35.235 70.47 0.374 4.09 4 13.7 3.0
143 2 0 4 35.308 70.615 0.375 4.07 2 233.0 430.6
144 4 1 -4 35.552 71.104 0.377 4.02 4 198.6 617.1
145 4 1 2 35.578 71.157 0.378 4.01 4 145.8 332.1
146 1 1 -5 35.678 71.356 0.379 3.99 4 45.5 32.1
147 3 4 1 35.734 71.468 0.379 3.98 4 106.8 176.6
148 2 5 -1 35.853 71.707 0.38 3.95 4 106.5 174.5
149 2 5 0 35.856 71.711 0.38 3.95 4 114.3 201.0
150 1 5 -2 35.961 71.921 0.381 3.93 4 62.1 59.0
151 2 1 -5 35.988 71.976 0.381 3.92 4 27.9 11.8
152 0 5 2 35.999 71.997 0.382 3.92 4 201.4 619.2
153 2 1 4 36.008 72.016 0.382 3.92 4 55.7 47.3
154 1 4 3 36.02 72.04 0.382 3.92 4 114.8 201.1
155 5 1 0 36.094 72.187 0.382 3.9 4 157.3 375.8
156 5 0 -3 36.644 73.287 0.387 3.79 2 64.2 30.4
157 3 2 3 36.654 73.309 0.388 3.79 4 8.6 1.1
158 5 2 -1 36.91 73.82 0.39 3.74 4 10.2 1.5
159 4 3 -3 36.912 73.824 0.39 3.74 4 41.3 24.8
160 4 3 1 36.929 73.859 0.39 3.73 4 65.8 62.9
161 0 1 5 36.981 73.961 0.39 3.72 4 56.0 45.5
162 3 3 -4 37.159 74.319 0.392 3.69 4 231.1 767.8
163 3 0 -5 37.209 74.418 0.393 3.68 2 140.8 142.1
164 5 2 -2 37.322 74.643 0.394 3.66 4 236.9 800.5
165 5 1 -3 37.334 74.668 0.394 3.66 4 67.2 64.3
166 3 4 -3 37.399 74.798 0.394 3.65 4 96.1 131.2
167 1 3 4 37.458 74.916 0.395 3.64 4 98.9 138.4
168 2 5 -2 37.527 75.054 0.395 3.62 4 136.8 264.2
169 2 5 1 37.534 75.067 0.395 3.62 4 76.3 82.1
170 4 2 -4 37.631 75.263 0.396 3.61 4 0.0 0.0
171 1 5 2 37.639 75.278 0.396 3.6 4 46.6 30.5
172 4 2 2 37.657 75.314 0.397 3.6 4 36.2 18.4
173 1 2 -5 37.755 75.509 0.397 3.59 4 0.4 0.0
174 3 1 -5 37.895 75.791 0.399 3.56 4 2.9 0.1
175 2 2 -5 38.058 76.116 0.4 3.53 4 99.5 136.3
176 2 2 4 38.077 76.155 0.4 3.53 4 53.4 39.3
177 5 2 0 38.162 76.323 0.401 3.52 4 107.4 158.1
178 5 0 1 38.328 76.656 0.403 3.49 2 128.4 112.1
179 4 4 -1 38.401 76.803 0.403 3.48 4 28.4 11.0
180 1 4 -4 38.923 77.846 0.408 3.4 4 55.6 41.0
181 5 1 1 39.008 78.015 0.409 3.39 4 60.4 48.1
182 0 2 5 39.032 78.064 0.409 3.38 4 115.8 176.6
183 1 0 5 39.162 78.325 0.41 3.37 2 102.1 68.3
184 4 4 -2 39.219 78.438 0.41 3.36 4 185.1 448.1
185 4 4 0 39.227 78.455 0.411 3.36 4 124.7 203.2
186 5 2 -3 39.379 78.758 0.412 3.34 4 25.7 8.6
187 3 5 -1 39.415 78.829 0.412 3.33 4 96.3 120.4
188 3 4 2 39.476 78.952 0.413 3.32 4 25.9 8.7
189 2 4 -4 39.634 79.268 0.414 3.3 4 36.5 17.1
190 2 4 3 39.649 79.298 0.414 3.3 4 11.5 1.7
191 1 5 -3 39.691 79.382 0.415 3.29 4 33.5 14.4
192 0 4 4 39.781 79.561 0.415 3.28 4 121.0 187.2
193 3 5 0 39.826 79.653 0.416 3.28 4 19.7 5.0
194 1 1 5 39.838 79.676 0.416 3.28 4 91.4 106.6
195 3 2 -5 39.932 79.863 0.417 3.26 4 1.7 0.0
196 3 3 3 40.064 80.128 0.418 3.25 4 42.8 23.2
197 0 5 3 40.137 80.273 0.418 3.24 4 25.5 8.2
198 0 6 0 40.209 80.418 0.419 3.23 2 132.5 110.4
199 5 3 -1 40.313 80.625 0.42 3.22 4 89.8 101.0
200 3 5 -2 40.634 81.268 0.423 3.18 4 40.9 20.7
201 5 3 -2 40.714 81.427 0.423 3.17 4 6.7 0.6
202 2 5 -3 40.806 81.611 0.424 3.16 4 50.2 31.0
203 2 5 2 40.816 81.632 0.424 3.16 4 208.3 533.6
204 1 6 0 40.987 81.974 0.426 3.14 4 154.9 293.5
205 4 3 -4 41.016 82.032 0.426 3.14 4 99.0 119.8
206 5 1 -4 41.019 82.039 0.426 3.14 4 127.1 197.2
207 0 6 1 41.021 82.042 0.426 3.14 4 74.9 68.5
208 5 2 1 41.029 82.057 0.426 3.14 4 2.4 0.1
209 4 3 2 41.041 82.083 0.426 3.13 4 95.2 110.5
210 1 3 -5 41.136 82.273 0.427 3.12 4 64.1 49.9
211 4 1 -5 41.328 82.655 0.429 3.1 4 4.3 0.2
212 4 1 3 41.361 82.723 0.429 3.1 4 63.0 48.0
213 1 6 -1 41.391 82.782 0.429 3.1 4 4.1 0.2
214 2 3 -5 41.433 82.867 0.43 3.09 4 20.2 4.9
215 2 3 4 41.452 82.904 0.43 3.09 4 53.3 34.2
216 5 3 0 41.534 83.069 0.43 3.08 4 190.8 437.1
217 3 1 4 41.601 83.201 0.431 3.08 4 17.3 3.6
218 4 4 -3 41.655 83.309 0.431 3.07 4 22.0 5.8
219 4 4 1 41.671 83.343 0.432 3.07 4 6.8 0.6
220 1 2 5 41.85 83.699 0.433 3.05 4 15.0 2.7
221 3 5 1 41.858 83.716 0.433 3.05 4 70.5 59.1
222 3 4 -4 41.894 83.788 0.433 3.05 4 13.6 2.2
223 1 5 3 42.131 84.262 0.435 3.03 4 9.0 0.9
224 1 4 4 42.184 84.367 0.436 3.02 4 74.6 65.5
225 1 6 1 42.201 84.402 0.436 3.02 4 22.5 6.0
226 0 3 5 42.388 84.776 0.438 3.0 4 58.3 39.8
227 6 0 -2 42.409 84.817 0.438 3.0 2 216.4 273.8
228 5 3 -3 42.729 85.458 0.44 2.98 4 66.2 50.8
229 5 2 -4 43.021 86.041 0.443 2.95 4 90.0 93.1
230 6 1 -2 43.074 86.148 0.443 2.95 4 18.3 3.8
231 6 1 -1 43.08 86.161 0.443 2.95 4 57.4 37.8
232 3 3 -5 43.273 86.547 0.445 2.93 4 50.6 29.3
233 2 6 -1 43.303 86.607 0.445 2.93 4 17.9 3.6
234 2 6 0 43.306 86.611 0.445 2.93 4 110.1 138.4
235 4 2 -5 43.327 86.654 0.445 2.93 4 121.0 167.0
236 4 2 3 43.36 86.72 0.446 2.93 4 119.1 161.6
237 1 6 -2 43.405 86.811 0.446 2.92 4 98.0 109.4
238 0 6 2 43.442 86.883 0.446 2.92 4 48.6 26.9
239 3 5 -3 43.457 86.914 0.446 2.92 4 63.4 45.8
240 5 1 2 43.471 86.942 0.447 2.92 4 92.1 96.5
241 2 0 -6 43.498 86.996 0.447 2.92 2 223.9 284.8
242 3 2 4 43.598 87.196 0.448 2.91 4 176.4 352.8
243 6 0 0 44.03 88.06 0.451 2.88 2 53.6 16.1
244 2 1 -6 44.162 88.323 0.452 2.87 4 5.6 0.4
245 2 1 5 44.185 88.369 0.452 2.87 4 92.1 94.8
246 1 1 -6 44.27 88.54 0.453 2.87 4 13.6 2.1
247 5 3 1 44.358 88.715 0.454 2.86 4 9.5 1.0
248 4 5 -1 44.429 88.859 0.454 2.86 4 109.3 133.1
249 6 1 -3 44.675 89.35 0.456 2.85 4 73.5 59.9
250 6 1 0 44.694 89.387 0.457 2.84 4 163.9 297.5
251 3 4 3 44.731 89.463 0.457 2.84 4 122.7 166.7
252 2 6 -2 44.908 89.816 0.458 2.83 4 85.9 81.4
253 2 6 1 44.914 89.828 0.458 2.83 4 118.1 153.8
254 1 5 -4 44.938 89.877 0.458 2.83 4 70.3 54.5
255 5 4 -1 44.977 89.953 0.459 2.83 4 63.7 44.7
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 8.213 16.426 5.39222 342.9 2.4 2.4 5.6
2 1 1 0 9.097 18.193 4.8721 1133.7 7.8 7.8 5.6
3 0 1 1 9.205 18.409 4.81537 4361.4 29.9 30.1 5.6
4 1 1 -1 10.302 20.604 4.30713 2251.1 15.4 15.5 5.6
5 1 0 1 10.697 21.394 4.14983 626.2 4.3 4.3 5.6
6 1 1 1 12.389 24.778 3.59025 1185.3 8.1 8.1 5.6
7 0 2 0 12.427 24.854 3.5795 492.6 3.4 3.4 5.6
8 2 0 0 13.396 26.792 3.32478 7377.6 50.6 50.6 5.6
9 0 0 2 13.694 27.388 3.25373 1516.7 10.4 10.4 5.6
10 1 2 0 14.146 28.292 3.15185 14586.9 100.0 100.0 5.6
11 0 2 1 14.217 28.434 3.13633 214.4 1.5 1.5 5.6
12 2 1 0 14.8 29.6 3.01545 2770.7 19.0 19.0 5.6
13 1 1 -2 15.001 30.001 2.97601 3218.0 22.1 22.0 5.6
14 0 1 2 15.073 30.145 2.96214 7009.3 48.1 48.0 5.6
15 1 2 1 16.51 33.02 2.71048 169.8 1.2 1.2 5.6
16 2 0 -2 16.601 33.201 2.69611 3531.8 24.2 24.1 5.6
17 2 1 -2 17.776 35.551 2.52311 1905.3 13.1 13.0 5.7
18 1 1 2 17.961 35.921 2.49796 2251.7 15.4 15.3 5.7
19 1 2 -2 18.599 37.198 2.41511 1598.2 11.0 10.9 5.7
20 1 3 0 20.056 40.113 2.24608 146.7 1.0 1.0 5.7
21 1 0 -3 20.131 40.261 2.23812 2330.2 16.0 15.8 5.7
22 1 3 -1 20.67 41.34 2.18219 501.6 3.4 3.4 5.7
23 3 1 -1 20.73 41.459 2.17619 886.1 6.1 6.0 5.7
24 2 2 1 20.967 41.934 2.15265 1210.7 8.3 8.2 5.7
25 1 2 2 21.119 42.238 2.13786 253.7 1.7 1.7 5.7
26 3 1 0 21.333 42.667 2.11735 594.2 4.1 4.0 5.7
27 1 3 1 21.861 43.721 2.06869 673.4 4.6 4.6 5.7
28 3 1 -2 22.484 44.968 2.0142 266.3 1.8 1.8 5.7
29 2 1 2 22.738 45.475 1.9929 3385.6 23.2 22.8 5.7
30 3 0 1 23.252 46.505 1.95116 343.2 2.4 2.3 5.7
31 2 3 -1 23.408 46.816 1.93889 774.5 5.3 5.2 5.7
32 1 3 -2 23.548 47.095 1.92806 2267.0 15.5 15.3 5.7
33 0 3 2 23.597 47.193 1.92428 873.1 6.0 5.9 5.7
34 3 2 0 24.126 48.253 1.88448 2172.1 14.9 14.6 5.7
35 0 2 3 24.533 49.066 1.85511 1056.4 7.2 7.1 5.7
36 3 2 -2 25.177 50.354 1.81065 2979.7 20.4 20.0 5.8
37 2 2 -3 25.397 50.793 1.79601 688.8 4.7 4.6 5.8
38 0 4 0 25.492 50.984 1.78975 1194.7 8.2 8.0 5.8
39 2 3 -2 25.535 51.07 1.78692 574.5 3.9 3.8 5.8
40 1 3 2 25.674 51.348 1.77792 2140.0 14.7 14.3 5.8
41 1 4 0 26.468 52.936 1.72824 384.4 2.6 2.6 5.8
42 4 1 -1 27.429 54.857 1.67218 218.6 1.5 1.5 5.8
43 4 0 -2 27.594 55.188 1.66295 1586.9 10.9 10.6 5.8
44 3 3 -1 27.827 55.653 1.65013 388.0 2.7 2.6 5.8
45 1 4 1 27.95 55.901 1.64342 202.8 1.4 1.4 5.8
46 1 1 -4 28.047 56.093 1.63823 619.2 4.2 4.1 5.8
47 0 0 4 28.26 56.52 1.62686 384.8 2.6 2.6 5.8
48 3 3 0 28.314 56.628 1.62403 490.7 3.4 3.3 5.8
49 4 1 0 28.404 56.808 1.6193 808.9 5.5 5.4 5.8
50 3 1 2 28.694 57.389 1.60429 787.8 5.4 5.2 5.8
51 2 1 -4 28.878 57.757 1.59495 1009.3 6.9 6.7 5.8
52 0 1 4 29.048 58.097 1.58642 598.1 4.1 4.0 5.8
53 2 4 0 29.26 58.521 1.57592 1299.7 8.9 8.6 5.8
54 0 4 2 29.419 58.839 1.56817 274.0 1.9 1.8 5.8
55 2 3 2 29.468 58.937 1.56579 464.3 3.2 3.1 5.8
56 1 2 -4 30.383 60.766 1.52296 310.0 2.1 2.0 5.8
57 2 4 -2 31.103 62.206 1.49111 706.6 4.8 4.7 5.8
58 4 1 1 31.202 62.404 1.48686 569.7 3.9 3.8 5.8
59 3 1 -4 31.451 62.902 1.47629 516.2 3.5 3.4 5.9
60 4 2 1 33.405 66.811 1.39909 312.7 2.1 2.0 5.9
61 1 4 -3 33.44 66.881 1.39779 609.3 4.2 4.0 5.9
62 3 0 3 33.838 67.677 1.38328 315.0 2.2 2.1 5.9
63 1 2 4 33.957 67.914 1.37902 736.4 5.0 4.8 5.9
64 1 3 -4 34.062 68.123 1.37529 736.7 5.1 4.8 5.9
65 3 4 -2 34.444 68.888 1.36188 152.8 1.0 1.0 5.9
66 3 3 2 34.643 69.286 1.35503 766.2 5.3 5.0 5.9
67 2 3 -4 34.809 69.617 1.34938 239.3 1.6 1.6 5.9
68 0 3 4 34.962 69.925 1.34421 312.7 2.1 2.0 5.9
69 2 0 4 35.308 70.615 1.33274 430.6 3.0 2.8 5.9
70 4 1 -4 35.552 71.104 1.32477 949.1 6.5 6.2 5.9
71 3 4 1 35.734 71.468 1.31892 176.6 1.2 1.1 5.9
72 2 5 0 35.856 71.711 1.31504 375.5 2.6 2.4 5.9
73 0 5 2 35.999 71.997 1.31052 867.5 5.9 5.6 5.9
74 5 1 0 36.094 72.187 1.30754 375.8 2.6 2.4 5.9
75 3 3 -4 37.159 74.319 1.27523 767.8 5.3 5.0 6.0
76 5 2 -2 37.322 74.643 1.27049 864.8 5.9 5.6 6.0
77 2 5 -2 37.527 75.054 1.26454 346.3 2.4 2.2 6.0
78 2 2 -5 38.058 76.116 1.24952 175.6 1.2 1.1 6.0
79 5 2 0 38.162 76.323 1.24665 158.1 1.1 1.0 6.0
80 0 2 5 39.032 78.064 1.22315 224.7 1.5 1.4 6.0
81 4 4 -2 39.219 78.438 1.21825 651.4 4.5 4.2 6.0
82 0 4 4 39.781 79.561 1.20384 187.2 1.3 1.2 6.0
83 2 5 2 40.816 81.632 1.17846 564.5 3.9 3.6 6.1
84 1 6 0 40.987 81.974 1.17441 413.3 2.8 2.6 6.1
85 5 1 -4 41.019 82.039 1.17364 376.2 2.6 2.4 6.1
86 5 3 0 41.534 83.069 1.16169 437.1 3.0 2.8 6.1
87 6 0 -2 42.409 84.817 1.14215 313.6 2.1 2.0 6.1
88 4 2 -5 43.327 86.654 1.1226 305.4 2.1 1.9 6.1
89 4 2 3 43.36 86.72 1.12191 161.6 1.1 1.0 6.1
90 2 0 -6 43.498 86.996 1.11906 454.0 3.1 2.8 6.1
91 3 2 4 43.598 87.196 1.117 352.8 2.4 2.2 6.2
92 6 1 0 44.694 89.387 1.09521 357.4 2.5 2.2 6.2
93 3 4 3 44.731 89.463 1.09448 166.7 1.1 1.0 6.2
94 2 6 1 44.914 89.828 1.09098 289.7 2.0 1.8 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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