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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TANTALAESCHYNITE
4, t-aeschynite, Nd-analogue
Nd(TiTa)O6
Orthorhombic P nma Z = 4
Pnma
18 .4 .14
Ref.Str.:
Thorogood G.J., Avdeev M., Kennedy B.J. (2010)
* Solid State Sciences, 12, 1263-1269
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.9771 alpha = 90.0
b = 7.5051 beta = 90.0
c = 5.3602 gamma = 90.0
Unit cell volume (cub. angs.) = 441.6
Molar volume ( cub.cm/mol.) = 66.5
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.456 0.75 0.0434 0.0 Nd = 1.00
2 0.6432 0.5056 0.4581 0.0 Ta = 0.5 , Ti = 0.5
3 0.4745 0.4648 0.2657 0.0 O = 1.00
4 0.2884 0.9428 0.8693 0.0 O = 1.00
5 0.3582 0.75 0.4492 0.0 O = 1.00
6 0.6235 0.75 0.3383 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.456 0.75 0.0434
2 2 0.6432 0.5056 0.4581
3 3 0.4745 0.4648 0.2657
4 4 0.2884 0.9428 0.8693
5 5 0.3582 0.75 0.4492
6 6 0.6235 0.75 0.3383
7 1 0.044 0.25 0.5434
8 2 0.8568 0.4944 0.9581
9 3 0.0255 0.5352 0.7657
10 4 0.2116 0.0572 0.3693
11 5 0.1418 0.25 0.9492
12 6 0.8765 0.25 0.8383
13 2 0.8568 0.0056 0.9581
14 3 0.0255 0.9648 0.7657
15 4 0.2116 0.4428 0.3693
16 2 0.6432 0.9944 0.4581
17 3 0.4745 0.0352 0.2657
18 4 0.2884 0.5572 0.8693
19 1 0.956 0.75 0.4566
20 2 0.1432 0.5056 0.0419
21 3 0.9745 0.4648 0.2343
22 4 0.7884 0.9428 0.6307
23 5 0.8582 0.75 0.0508
24 6 0.1235 0.75 0.1617
25 1 0.544 0.25 0.9566
26 2 0.3568 0.4944 0.5419
27 3 0.5255 0.5352 0.7343
28 4 0.7116 0.0572 0.1307
29 5 0.6418 0.25 0.5508
30 6 0.3765 0.25 0.6617
31 2 0.3568 0.0056 0.5419
32 3 0.5255 0.9648 0.7343
33 4 0.7116 0.4428 0.1307
34 2 0.1432 0.9944 0.0419
35 3 0.9745 0.0352 0.2343
36 4 0.7884 0.5572 0.6307
X-ray density (g/cm cub.) = 7.05
MU (1/cm) = 1524.423 Mass attenuation coefficient (cm**2/g) = 216.129
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Nd 2.82 8
2.4582 3
2.5198 4
2.4257 5
2.4247 6
2.4582 3
2.5198 4
2.4343 3
2.4343 3
2 Ta ,Ti 2.568 6
2.1416 3
1.9554 6
1.9775 3
1.9817 5
1.9661 4
1.8832 4
3 O 3.264 10
2.6793 5
2.7218 6
2.9435 4
3.2242 3
3.028 4
2.6271 3
2.9506 3
2.8822 5
2.8743 6
2.7064 4
4 O 3.264 10
2.7842 5
2.9378 4
2.9378 4
2.8441 5
2.9435 3
3.028 3
2.894 4
2.7976 6
2.7366 6
2.7064 3
5 O 3.264 10
2.6793 3
2.7842 4
2.9723 6
2.8441 4
2.8441 4
2.6793 3
2.7842 4
3.0021 6
2.8822 3
2.8822 3
6 O 3.264 10
2.7218 3
2.9723 5
2.7218 3
2.7976 4
3.0021 5
2.8743 3
2.7366 4
2.8743 3
2.7366 4
2.7976 4
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 2 0 0 8.068 16.135 0.091 98.6 2 101.8 1048.3
2 1 0 1 9.202 18.405 0.104 75.27 4 28.9 128.6
3 2 1 0 10.013 20.026 0.113 63.24 4 101.1 1326.1
4 0 1 1 10.171 20.343 0.115 61.22 4 63.9 513.4
5 1 1 1 10.954 21.908 0.123 52.49 8 64.4 892.5
6 2 0 1 11.588 23.175 0.13 46.68 4 68.0 442.4
7 0 2 0 11.845 23.69 0.133 44.58 2 150.0 1028.3
8 2 1 1 13.036 26.072 0.146 36.45 8 44.0 289.5
9 2 2 0 14.398 28.796 0.161 29.52 4 217.0 2851.9
10 3 0 1 14.767 29.534 0.165 27.97 4 389.6 8708.0
11 1 2 1 15.083 30.165 0.169 26.73 8 329.1 11876.4
12 3 1 1 15.949 31.897 0.178 23.7 8 128.0 1592.5
13 4 0 0 16.301 32.602 0.182 22.61 2 160.2 594.8
14 2 2 1 16.69 33.38 0.186 21.48 8 85.9 649.8
15 0 0 2 16.703 33.406 0.187 21.45 2 369.4 3001.0
16 1 0 2 17.208 34.417 0.192 20.1 4 97.4 390.9
17 4 1 0 17.389 34.779 0.194 19.65 4 138.4 771.6
18 1 1 2 18.249 36.498 0.203 17.68 8 62.3 281.9
19 4 0 1 18.381 36.762 0.205 17.4 4 126.0 567.0
20 2 0 2 18.653 37.307 0.208 16.84 4 32.6 36.7
21 3 2 1 19.103 38.206 0.212 15.98 8 84.5 468.2
22 4 1 1 19.367 38.734 0.215 15.5 8 19.4 24.0
23 2 1 2 19.628 39.255 0.218 15.05 8 99.9 615.9
24 2 3 0 19.778 39.556 0.22 14.8 4 111.5 377.3
25 0 3 1 19.864 39.728 0.221 14.66 4 118.2 420.0
26 1 3 1 20.301 40.603 0.225 13.96 8 8.8 4.4
27 4 2 0 20.349 40.698 0.226 13.89 4 237.1 1601.9
28 0 2 2 20.682 41.364 0.229 13.4 4 42.2 48.9
29 3 0 2 20.871 41.741 0.231 13.13 4 160.2 690.7
30 1 2 2 21.105 42.211 0.234 12.8 8 48.5 123.5
31 2 3 1 21.569 43.139 0.239 12.19 8 40.3 81.4
32 3 1 2 21.762 43.523 0.241 11.95 8 97.9 469.8
33 4 2 1 22.102 44.204 0.244 11.54 8 32.4 49.7
34 5 0 1 22.281 44.562 0.246 11.33 4 120.3 336.2
35 2 2 2 22.336 44.673 0.247 11.27 8 203.1 1907.8
36 5 1 1 23.128 46.257 0.255 10.42 8 163.8 1146.0
37 3 3 1 23.56 47.121 0.259 9.99 8 121.3 603.1
38 4 0 2 23.686 47.373 0.261 9.87 4 176.8 633.1
39 0 4 0 24.239 48.477 0.266 9.37 2 487.1 2279.1
40 3 2 2 24.278 48.556 0.267 9.33 8 3.9 0.6
41 4 1 2 24.496 48.993 0.269 9.14 8 128.0 614.8
42 4 3 0 24.623 49.245 0.27 9.04 4 165.2 506.2
43 6 0 0 24.9 49.799 0.273 8.81 2 175.1 276.9
44 1 3 2 25.277 50.555 0.277 8.51 8 74.1 191.8
45 5 2 1 25.54 51.081 0.28 8.32 8 26.8 24.5
46 6 1 0 25.681 51.362 0.281 8.21 4 175.9 521.1
47 2 4 0 25.713 51.426 0.282 8.19 4 92.7 144.4
48 1 0 3 25.899 51.798 0.284 8.06 4 3.4 0.2
49 1 4 1 26.141 52.282 0.286 7.89 8 21.4 14.8
50 4 3 1 26.15 52.3 0.286 7.88 8 35.5 40.7
51 0 1 3 26.306 52.611 0.288 7.77 4 137.4 301.2
52 2 3 2 26.357 52.714 0.288 7.74 8 109.2 378.6
53 6 0 1 26.416 52.831 0.289 7.7 4 106.6 179.4
54 1 1 3 26.659 53.318 0.291 7.54 8 5.4 0.9
55 4 2 2 26.817 53.633 0.293 7.44 8 274.5 2300.3
56 2 0 3 26.961 53.921 0.294 7.35 4 120.9 220.3
57 5 0 2 26.971 53.943 0.294 7.34 4 60.0 54.2
58 6 1 1 27.166 54.331 0.296 7.23 8 3.1 0.3
59 2 4 1 27.196 54.393 0.297 7.21 8 44.4 58.2
60 2 1 3 27.701 55.401 0.302 6.91 8 105.2 314.0
61 5 1 2 27.711 55.422 0.302 6.91 8 19.6 10.9
62 6 2 0 27.931 55.861 0.304 6.78 4 174.5 423.7
63 3 3 2 28.091 56.182 0.306 6.7 8 38.5 40.8
64 3 0 3 28.67 57.34 0.311 6.39 4 247.7 804.9
65 1 2 3 28.856 57.712 0.313 6.3 8 208.2 1120.4
66 3 4 1 28.896 57.793 0.314 6.28 8 324.6 2714.6
67 5 3 1 29.237 58.474 0.317 6.12 8 168.3 710.6
68 6 2 1 29.337 58.675 0.318 6.07 8 4.5 0.5
69 3 1 3 29.381 58.763 0.318 6.05 8 69.0 118.1
70 4 4 0 29.823 59.645 0.323 5.85 4 156.9 295.6
71 2 2 3 29.847 59.694 0.323 5.84 8 248.9 1484.2
72 5 2 2 29.857 59.714 0.323 5.84 8 205.6 1012.5
73 0 4 2 30.076 60.151 0.325 5.74 4 318.6 1195.4
74 1 4 2 30.4 60.8 0.328 5.61 8 111.7 286.8
75 4 3 2 30.408 60.816 0.329 5.6 8 87.1 174.4
76 6 0 2 30.649 61.297 0.331 5.5 4 109.4 135.2
77 7 0 1 30.783 61.566 0.332 5.45 4 319.9 1144.2
78 4 0 3 30.96 61.919 0.334 5.38 4 163.6 295.7
79 4 4 1 31.176 62.351 0.336 5.3 8 73.3 117.0
80 6 1 2 31.332 62.665 0.338 5.24 8 119.1 305.2
81 2 4 2 31.361 62.721 0.338 5.23 8 41.8 37.5
82 6 3 0 31.44 62.88 0.339 5.2 4 119.2 151.5
83 3 2 3 31.455 62.91 0.339 5.2 8 101.4 219.4
84 7 1 1 31.465 62.93 0.339 5.19 8 128.4 351.4
85 4 1 3 31.639 63.279 0.341 5.13 8 31.7 21.1
86 0 3 3 31.99 63.98 0.344 5.01 4 101.0 104.9
87 2 5 0 32.142 64.284 0.345 4.96 4 41.4 17.5
88 0 5 1 32.202 64.405 0.346 4.94 4 20.4 4.2
89 1 3 3 32.303 64.607 0.347 4.9 8 17.1 5.9
90 1 5 1 32.514 65.029 0.349 4.84 8 82.0 133.3
91 6 3 1 32.754 65.508 0.351 4.76 8 2.2 0.1
92 3 4 2 32.926 65.853 0.353 4.71 8 110.3 234.9
93 2 3 3 33.233 66.466 0.356 4.61 8 61.2 70.9
94 5 3 2 33.243 66.485 0.356 4.61 8 43.2 35.3
95 6 2 2 33.336 66.672 0.357 4.58 8 114.3 245.6
96 2 5 1 33.441 66.883 0.358 4.55 8 23.8 10.6
97 7 2 1 33.464 66.929 0.358 4.55 8 167.1 521.0
98 4 2 3 33.633 67.266 0.36 4.5 8 20.8 8.0
99 5 0 3 33.769 67.537 0.361 4.46 4 29.5 8.0
100 5 4 1 33.975 67.95 0.363 4.41 8 81.0 118.6
101 8 0 0 34.151 68.302 0.364 4.36 2 73.5 24.1
102 5 1 3 34.419 68.837 0.367 4.29 8 101.8 182.2
103 7 0 2 34.688 69.376 0.369 4.22 4 53.2 24.5
104 3 3 3 34.755 69.51 0.37 4.2 8 39.0 26.2
105 8 1 0 34.797 69.595 0.37 4.19 4 102.7 90.7
106 3 5 1 34.959 69.917 0.372 4.15 8 102.6 179.6
107 4 4 2 35.057 70.114 0.373 4.13 8 134.2 305.4
108 0 0 4 35.087 70.173 0.373 4.12 2 168.4 120.0
109 7 1 2 35.33 70.66 0.375 4.07 8 35.6 21.1
110 1 0 4 35.386 70.772 0.376 4.05 4 172.3 246.9
111 8 0 1 35.414 70.827 0.376 4.05 4 31.3 8.1
112 4 5 0 35.797 71.594 0.38 3.96 4 100.1 81.5
113 6 4 0 36.019 72.038 0.382 3.92 4 141.2 160.2
114 1 1 4 36.023 72.046 0.382 3.91 8 111.2 198.5
115 8 1 1 36.05 72.1 0.382 3.91 8 6.6 0.7
116 2 0 4 36.278 72.555 0.384 3.86 4 73.4 42.7
117 1 5 2 36.324 72.647 0.384 3.85 8 42.1 28.0
118 5 2 3 36.337 72.674 0.385 3.85 8 13.1 2.7
119 6 3 2 36.551 73.103 0.387 3.81 8 76.4 91.0
120 7 3 1 36.675 73.349 0.388 3.78 8 115.0 205.1
121 8 2 0 36.707 73.414 0.388 3.78 4 192.6 287.2
122 1 4 3 36.829 73.659 0.389 3.75 8 4.1 0.3
123 4 3 3 36.837 73.674 0.389 3.75 8 44.6 30.6
124 2 1 4 36.908 73.816 0.39 3.74 8 34.9 18.6
125 4 5 1 37.036 74.071 0.391 3.71 8 34.7 18.4
126 6 0 3 37.056 74.112 0.391 3.71 4 175.2 233.6
127 2 5 2 37.206 74.412 0.393 3.68 8 50.6 38.7
128 7 2 2 37.228 74.457 0.393 3.68 8 62.3 58.5
129 6 4 1 37.255 74.509 0.393 3.67 8 97.3 142.6
130 0 2 4 37.616 75.232 0.396 3.61 4 49.6 18.2
131 6 1 3 37.682 75.363 0.397 3.6 8 4.3 0.3
132 2 4 3 37.708 75.415 0.397 3.59 8 92.0 124.7
133 5 4 2 37.717 75.433 0.397 3.59 8 39.1 22.6
134 3 0 4 37.745 75.49 0.397 3.59 4 157.1 181.5
135 1 2 4 37.907 75.815 0.399 3.56 8 132.4 255.9
136 8 2 1 37.934 75.868 0.399 3.55 8 42.8 26.7
137 0 6 0 38.01 76.021 0.4 3.54 2 42.2 6.5
138 3 1 4 38.367 76.734 0.403 3.48 8 87.1 108.4
139 3 5 2 38.661 77.322 0.406 3.44 8 96.6 131.6
140 2 2 4 38.777 77.554 0.407 3.42 8 40.2 22.7
141 8 0 2 39.099 78.199 0.409 3.38 4 38.1 10.1
142 3 4 3 39.156 78.313 0.41 3.37 8 197.0 536.1
143 2 6 0 39.168 78.336 0.41 3.37 4 139.9 135.1
144 5 3 3 39.451 78.903 0.412 3.33 8 127.1 220.5
145 1 6 1 39.511 79.023 0.413 3.32 8 236.1 759.1
146 6 2 3 39.539 79.077 0.413 3.31 8 2.3 0.1
147 5 5 1 39.646 79.292 0.414 3.3 8 103.7 145.7
148 8 1 2 39.715 79.429 0.415 3.29 8 97.2 127.5
149 4 0 4 39.768 79.537 0.415 3.28 4 57.2 22.1
150 8 3 0 39.812 79.624 0.416 3.28 4 165.5 184.3
151 3 2 4 40.214 80.429 0.419 3.23 8 5.0 0.3
152 7 3 2 40.32 80.64 0.42 3.22 8 48.3 30.8
153 9 0 1 40.367 80.735 0.42 3.21 4 41.7 11.5
154 2 6 1 40.371 80.742 0.42 3.21 8 57.3 43.3
155 4 1 4 40.381 80.762 0.421 3.21 8 58.2 44.5
156 4 5 2 40.671 81.342 0.423 3.17 8 122.9 196.7
157 7 0 3 40.81 81.62 0.424 3.16 4 154.9 155.4
158 6 4 2 40.884 81.768 0.425 3.15 8 99.3 127.5
159 9 1 1 40.978 81.956 0.426 3.14 8 73.2 69.0
160 1 3 4 40.984 81.968 0.426 3.14 8 126.5 206.1
161 7 4 1 41.003 82.006 0.426 3.14 8 258.0 857.0
162 8 3 1 41.01 82.021 0.426 3.14 8 13.4 2.3
163 4 4 3 41.16 82.32 0.427 3.12 8 137.4 241.7
164 7 1 3 41.419 82.839 0.429 3.09 8 89.1 100.9
165 8 2 2 41.547 83.094 0.431 3.08 8 166.7 351.3
166 6 5 0 41.589 83.178 0.431 3.08 4 163.2 168.0
167 3 6 1 41.795 83.591 0.433 3.06 8 81.4 83.2
168 2 3 4 41.837 83.675 0.433 3.05 8 64.4 52.0
169 0 5 3 42.084 84.169 0.435 3.03 4 134.1 111.8
170 4 2 4 42.207 84.414 0.436 3.02 8 114.3 161.8
171 5 0 4 42.333 84.665 0.437 3.01 4 36.8 8.4
172 1 5 3 42.368 84.736 0.437 3.01 8 13.3 2.2
173 6 3 3 42.586 85.173 0.439 2.99 8 21.3 5.6
174 4 6 0 42.591 85.182 0.439 2.99 4 215.1 283.4
175 6 5 1 42.778 85.556 0.441 2.97 8 5.0 0.3
176 9 2 1 42.8 85.599 0.441 2.97 8 155.4 294.2
177 0 6 2 42.81 85.621 0.441 2.97 4 52.9 17.0
178 5 1 4 42.938 85.876 0.442 2.96 8 18.3 4.1
179 1 6 2 43.093 86.186 0.443 2.95 8 68.7 57.1
180 2 5 3 43.217 86.434 0.444 2.94 8 100.4 121.4
181 5 5 2 43.225 86.451 0.445 2.94 8 7.8 0.7
182 7 2 3 43.238 86.476 0.445 2.94 8 95.1 109.0
183 3 3 4 43.253 86.506 0.445 2.94 8 68.8 57.0
184 5 4 3 43.71 87.421 0.449 2.9 8 39.8 18.8
185 4 6 1 43.776 87.553 0.449 2.9 8 10.3 1.3
186 9 0 2 43.937 87.874 0.45 2.89 4 143.8 122.5
187 2 6 2 43.941 87.881 0.45 2.89 8 132.7 208.7
188 8 4 0 44.065 88.129 0.451 2.88 4 65.1 25.1
189 9 1 2 44.541 89.081 0.455 2.85 8 62.6 45.9
190 10 0 0 44.565 89.13 0.455 2.85 2 287.5 241.8
191 7 4 2 44.566 89.132 0.456 2.85 8 52.2 31.9
192 8 3 2 44.573 89.146 0.456 2.85 8 91.9 98.8
193 3 5 3 44.629 89.257 0.456 2.85 8 72.1 60.8
194 5 2 4 44.751 89.501 0.457 2.84 8 283.6 937.1
195 0 4 4 44.94 89.88 0.459 2.83 4 159.3 147.3
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 2 0 0 8.068 16.135 5.48855 1048.3 8.8 8.9 5.6
2 1 0 1 9.202 18.405 4.81662 128.6 1.1 1.1 5.6
3 2 1 0 10.013 20.026 4.43027 1326.1 11.2 11.3 5.6
4 0 1 1 10.171 20.343 4.36194 513.4 4.3 4.4 5.6
5 1 1 1 10.954 21.908 4.05363 892.5 7.5 7.6 5.6
6 2 0 1 11.588 23.175 3.83481 442.4 3.7 3.7 5.6
7 0 2 0 11.845 23.69 3.75255 1028.3 8.7 8.7 5.6
8 2 1 1 13.036 26.072 3.41485 289.5 2.4 2.4 5.6
9 2 2 0 14.398 28.796 3.09774 2851.9 24.0 24.0 5.6
10 3 0 1 14.767 29.534 3.02205 8708.0 73.3 73.4 5.6
11 1 2 1 15.083 30.165 2.96021 11876.4 100.0 100.0 5.6
12 3 1 1 15.949 31.897 2.80332 1592.5 13.4 13.4 5.6
13 4 0 0 16.301 32.602 2.74428 594.8 5.0 5.0 5.6
14 0 0 2 16.703 33.406 2.6801 3650.8 30.7 30.7 5.7
15 1 0 2 17.208 34.417 2.60362 390.9 3.3 3.3 5.7
16 4 1 0 17.389 34.779 2.57738 771.6 6.5 6.5 5.7
17 1 1 2 18.249 36.498 2.45981 281.9 2.4 2.4 5.7
18 4 0 1 18.381 36.762 2.44274 567.0 4.8 4.7 5.7
19 3 2 1 19.103 38.206 2.35369 468.2 3.9 3.9 5.7
20 2 1 2 19.628 39.255 2.29314 615.9 5.2 5.1 5.7
21 2 3 0 19.778 39.556 2.27638 377.3 3.2 3.1 5.7
22 0 3 1 19.864 39.728 2.26695 420.0 3.5 3.5 5.7
23 4 2 0 20.349 40.698 2.21513 1601.9 13.5 13.4 5.7
24 3 0 2 20.871 41.741 2.16215 690.7 5.8 5.8 5.7
25 1 2 2 21.105 42.211 2.13915 123.5 1.0 1.0 5.7
26 3 1 2 21.762 43.523 2.07765 469.8 4.0 3.9 5.7
27 5 0 1 22.281 44.562 2.03162 336.2 2.8 2.8 5.7
28 2 2 2 22.336 44.673 2.02681 1907.8 16.1 15.8 5.7
29 5 1 1 23.128 46.257 1.96104 1146.0 9.6 9.5 5.7
30 3 3 1 23.56 47.121 1.92708 603.1 5.1 5.0 5.7
31 4 0 2 23.686 47.373 1.9174 633.1 5.3 5.2 5.7
32 0 4 0 24.239 48.477 1.87628 2279.1 19.2 18.8 5.7
33 4 1 2 24.496 48.993 1.85773 614.8 5.2 5.1 5.7
34 4 3 0 24.623 49.245 1.84879 506.2 4.3 4.2 5.7
35 6 0 0 24.9 49.799 1.82952 276.9 2.3 2.3 5.7
36 1 3 2 25.277 50.555 1.80392 191.8 1.6 1.6 5.8
37 6 1 0 25.681 51.362 1.77747 521.1 4.4 4.3 5.8
38 2 4 0 25.713 51.426 1.7754 144.4 1.2 1.2 5.8
39 0 1 3 26.306 52.611 1.73816 301.2 2.5 2.5 5.8
40 2 3 2 26.357 52.714 1.73501 378.6 3.2 3.1 5.8
41 6 0 1 26.416 52.831 1.73144 179.4 1.5 1.5 5.8
42 4 2 2 26.817 53.633 1.70743 2300.3 19.4 18.9 5.8
43 2 0 3 26.961 53.921 1.69898 274.5 2.3 2.3 5.8
44 2 1 3 27.701 55.401 1.65705 324.9 2.7 2.7 5.8
45 6 2 0 27.931 55.861 1.64448 423.7 3.6 3.5 5.8
46 3 0 3 28.67 57.34 1.60554 804.9 6.8 6.6 5.8
47 1 2 3 28.856 57.712 1.59606 1120.4 9.4 9.2 5.8
48 3 4 1 28.896 57.793 1.59404 2714.6 22.9 22.2 5.8
49 5 3 1 29.237 58.474 1.57708 710.6 6.0 5.8 5.8
50 2 2 3 29.847 59.694 1.54773 2792.2 23.5 22.7 5.8
51 0 4 2 30.076 60.151 1.53705 1195.4 10.1 9.7 5.8
52 1 4 2 30.4 60.8 1.5222 461.2 3.9 3.8 5.8
53 6 0 2 30.649 61.297 1.51103 135.2 1.1 1.1 5.8
54 7 0 1 30.783 61.566 1.50507 1144.2 9.6 9.3 5.8
55 4 0 3 30.96 61.919 1.49734 295.7 2.5 2.4 5.8
56 6 1 2 31.332 62.665 1.4813 342.7 2.9 2.8 5.8
57 7 1 1 31.465 62.93 1.47569 722.3 6.1 5.9 5.9
58 1 5 1 32.514 65.029 1.43305 133.3 1.1 1.1 5.9
59 3 4 2 32.926 65.853 1.4171 234.9 2.0 1.9 5.9
60 6 2 2 33.336 66.672 1.40166 245.6 2.1 2.0 5.9
61 7 2 1 33.464 66.929 1.3969 531.6 4.5 4.3 5.9
62 5 1 3 34.419 68.837 1.36276 182.2 1.5 1.5 5.9
63 3 5 1 34.959 69.917 1.34433 179.6 1.5 1.4 5.9
64 4 4 2 35.057 70.114 1.34103 425.4 3.6 3.4 5.9
65 1 0 4 35.386 70.772 1.33017 255.0 2.1 2.0 5.9
66 1 1 4 36.023 72.046 1.30976 358.6 3.0 2.9 5.9
67 7 3 1 36.675 73.349 1.28967 205.1 1.7 1.6 6.0
68 8 2 0 36.707 73.414 1.28869 287.2 2.4 2.3 6.0
69 6 0 3 37.056 74.112 1.27827 252.0 2.1 2.0 6.0
70 6 4 1 37.255 74.509 1.27244 239.8 2.0 1.9 6.0
71 2 4 3 37.708 75.415 1.25939 147.2 1.2 1.2 6.0
72 3 0 4 37.745 75.49 1.25832 181.5 1.5 1.4 6.0
73 1 2 4 37.907 75.815 1.25374 282.6 2.4 2.2 6.0
74 3 5 2 38.661 77.322 1.23302 131.6 1.1 1.0 6.0
75 3 4 3 39.156 78.313 1.21988 671.2 5.7 5.3 6.0
76 5 3 3 39.451 78.903 1.21223 220.5 1.9 1.7 6.0
77 1 6 1 39.511 79.023 1.21069 759.1 6.4 6.0 6.0
78 5 5 1 39.646 79.292 1.20726 145.7 1.2 1.1 6.0
79 8 1 2 39.715 79.429 1.20551 127.5 1.1 1.0 6.0
80 8 3 0 39.812 79.624 1.20306 184.3 1.6 1.4 6.0
81 4 5 2 40.671 81.342 1.18193 196.7 1.7 1.5 6.1
82 7 0 3 40.81 81.62 1.1786 155.4 1.3 1.2 6.1
83 6 4 2 40.884 81.768 1.17685 127.5 1.1 1.0 6.1
84 7 4 1 41.003 82.006 1.17403 1134.5 9.6 8.9 6.1
85 4 4 3 41.16 82.32 1.17034 241.7 2.0 1.9 6.1
86 8 2 2 41.547 83.094 1.1614 351.3 3.0 2.7 6.1
87 6 5 0 41.589 83.178 1.16044 168.0 1.4 1.3 6.1
88 4 2 4 42.207 84.414 1.14657 161.8 1.4 1.3 6.1
89 4 6 0 42.591 85.182 1.13819 289.0 2.4 2.2 6.1
90 9 2 1 42.8 85.599 1.1337 311.2 2.6 2.4 6.1
91 2 5 3 43.217 86.434 1.12489 231.1 1.9 1.8 6.1
92 2 6 2 43.941 87.881 1.11005 331.3 2.8 2.6 6.2
93 10 0 0 44.565 89.13 1.09771 418.4 3.5 3.2 6.2
94 5 2 4 44.751 89.501 1.09411 937.1 7.9 7.2 6.2
95 0 4 4 44.94 89.88 1.09048 147.3 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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