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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TUNGSTITE
1
WO(3).H(2)O
Orthorhombic P mnb Z = 4
R =0.043 NR =405
28 .8 .1990
Ref.Str.:
Szymanski J.T., Roberts A.C. (1984)
* Canad. Mineral., 22, 681-688
Reserv:
See U(ij) in the original
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.249 alpha = 90.0
b = 10.711 beta = 90.0
c = 5.133 gamma = 90.0
Unit cell volume (cub. angs.) = 288.59
Molar volume ( cub.cm/mol.) = 43.46
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.25 0.2209 0.9963 0.0 W = 1.00
2 0.25 0.436 0.075 0.0 O = 1.00
3 0.25 0.066 0.936 0.0 O = 1.00
4 0.495 0.227 0.249 0.0 O = 1.00
5 0.25 0.479 0.2 0.0 H = 1.00
6 0.25 0.478 0.945 0.0 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.25 0.2209 0.9963
2 2 0.25 0.436 0.075
3 3 0.25 0.066 0.936
4 4 0.495 0.227 0.249
5 5 0.25 0.479 0.2
6 6 0.25 0.478 0.945
7 1 0.75 0.7791 0.0037
8 2 0.75 0.564 0.925
9 3 0.75 0.934 0.064
10 4 0.505 0.773 0.751
11 5 0.75 0.521 0.8
12 6 0.75 0.522 0.055
13 4 0.005 0.227 0.249
14 4 0.995 0.773 0.751
15 1 0.75 0.2791 0.4963
16 2 0.75 0.064 0.575
17 3 0.75 0.434 0.436
18 4 0.995 0.273 0.749
19 5 0.75 0.021 0.7
20 6 0.75 0.022 0.445
21 1 0.25 0.7209 0.5037
22 2 0.25 0.936 0.425
23 3 0.25 0.566 0.564
24 4 0.005 0.727 0.251
25 5 0.25 0.979 0.3
26 6 0.25 0.978 0.555
27 4 0.505 0.273 0.749
28 4 0.495 0.727 0.251
X-ray density (g/cm cub.) = 5.75
MU (1/cm) = 744.536 Mass attenuation coefficient (cm**2/g) = 129.508
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 W 2.448 6
2.3391 2
1.6878 3
1.8277 4
1.8277 4
1.9273 4
1.9273 4
2 O 3.264 10
2.7318 4
3.0595 2
3.0595 2
2.7318 4
3.2128 3
3.2128 3
2.764 4
2.8704 3
2.9696 3
2.764 4
3 O 3.264 10
2.6849 4
3.0526 3
3.0526 3
2.6849 4
3.2128 2
3.2128 2
2.762 4
2.8704 2
2.9696 2
2.762 4
4 O 3.264 8
2.7318 2
2.6849 3
2.677 4
2.572 4
2.764 2
2.762 3
2.6139 4
2.6139 4
5 H 1.632 1
0.7898 2
6 H 1.632 1
0.8048 2
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 2 0 8.27 16.539 0.093 93.74 2 249.6 14021.1
2 0 1 1 9.579 19.158 0.108 69.3 4 42.6 602.8
3 1 2 0 11.858 23.715 0.133 44.49 4 87.1 1622.3
4 0 2 1 11.997 23.994 0.135 43.41 4 3.7 2.9
5 1 0 1 12.116 24.232 0.136 42.52 4 0.5 0.0
6 1 1 1 12.819 25.638 0.144 37.77 8 257.8 24118.1
7 1 2 1 14.741 29.481 0.165 28.08 8 6.5 11.3
8 0 3 1 15.236 30.473 0.171 26.15 4 125.9 1991.0
9 0 4 0 16.718 33.436 0.187 21.41 2 211.7 2303.8
10 2 0 0 17.067 34.135 0.191 20.46 2 233.5 2679.2
11 0 0 2 17.465 34.931 0.195 19.46 2 210.5 2070.9
12 1 3 1 17.518 35.035 0.195 19.33 8 153.5 4375.7
13 0 1 2 17.976 35.953 0.2 18.27 4 9.2 7.4
14 1 4 0 18.84 37.68 0.21 16.48 4 152.1 1830.9
15 0 4 1 18.932 37.864 0.211 16.3 4 39.7 123.7
16 2 2 0 19.077 38.155 0.212 16.03 4 131.8 1337.7
17 0 2 2 19.44 38.879 0.216 15.38 4 146.2 1578.3
18 2 1 1 19.718 39.436 0.219 14.9 8 38.0 206.3
19 1 1 2 19.983 39.965 0.222 14.46 8 31.6 138.4
20 1 4 1 20.86 41.721 0.231 13.14 8 1.3 0.2
21 2 2 1 21.079 42.157 0.233 12.84 8 26.4 85.6
22 1 2 2 21.329 42.659 0.236 12.5 8 78.5 739.7
23 0 3 2 21.693 43.385 0.24 12.04 4 9.5 5.2
24 0 5 1 22.932 45.863 0.253 10.62 4 164.4 1378.6
25 2 3 1 23.201 46.402 0.256 10.34 8 111.9 1244.0
26 1 3 2 23.434 46.868 0.258 10.11 8 4.7 2.1
27 2 4 0 24.265 48.53 0.267 9.34 4 123.9 689.0
28 0 4 2 24.565 49.13 0.27 9.09 4 121.4 642.7
29 1 5 1 24.604 49.209 0.27 9.05 8 156.5 2130.7
30 2 0 2 24.821 49.642 0.272 8.87 4 264.7 2986.8
31 2 1 2 25.207 50.415 0.276 8.57 8 9.3 7.2
32 0 6 0 25.562 51.124 0.28 8.3 2 140.9 395.7
33 2 4 1 25.945 51.889 0.284 8.02 8 7.0 3.8
34 1 4 2 26.159 52.318 0.286 7.87 8 132.4 1325.9
35 2 2 2 26.343 52.685 0.288 7.75 8 205.9 3156.0
36 1 6 0 27.114 54.228 0.296 7.26 4 175.3 1071.6
37 0 1 3 27.123 54.246 0.296 7.25 4 39.5 54.5
38 0 6 1 27.183 54.367 0.297 7.21 4 11.8 4.8
39 3 2 0 27.59 55.18 0.301 6.98 4 69.6 162.1
40 3 0 1 27.718 55.436 0.302 6.9 4 5.9 1.1
41 0 5 2 27.929 55.857 0.304 6.78 4 3.7 0.4
42 3 1 1 28.076 56.152 0.306 6.7 8 205.4 2718.0
43 2 3 2 28.163 56.325 0.306 6.66 8 9.3 5.6
44 0 2 3 28.204 56.408 0.307 6.64 4 36.3 42.1
45 1 0 3 28.262 56.524 0.307 6.6 4 15.7 7.8
46 1 1 3 28.616 57.232 0.311 6.42 8 194.9 2343.7
47 1 6 1 28.674 57.349 0.311 6.39 8 1.5 0.1
48 3 2 1 29.134 58.267 0.316 6.17 8 8.6 4.3
49 2 5 1 29.196 58.393 0.317 6.14 8 151.3 1348.7
50 1 5 2 29.395 58.789 0.319 6.04 8 3.7 0.8
51 1 2 3 29.661 59.322 0.321 5.92 8 12.7 9.1
52 0 3 3 29.948 59.897 0.324 5.8 4 98.4 269.5
53 2 4 2 30.59 61.179 0.33 5.53 8 165.4 1452.3
54 3 3 1 30.845 61.69 0.333 5.43 8 135.8 961.7
55 1 3 3 31.355 62.71 0.338 5.23 8 153.4 1182.7
56 2 6 0 31.456 62.912 0.339 5.2 4 88.0 193.4
57 0 7 1 31.688 63.376 0.341 5.11 4 181.3 807.4
58 0 6 2 31.709 63.418 0.341 5.11 4 81.1 161.3
59 3 4 0 31.728 63.457 0.341 5.1 4 124.8 381.8
60 0 4 3 32.293 64.586 0.347 4.91 4 2.4 0.1
61 3 1 2 32.524 65.047 0.349 4.83 8 21.5 21.4
62 2 1 3 32.834 65.668 0.352 4.74 8 36.4 60.4
63 2 6 1 32.888 65.775 0.352 4.72 8 33.2 50.0
64 1 7 1 33.053 66.105 0.354 4.67 8 44.8 90.0
65 1 6 2 33.073 66.146 0.354 4.66 8 163.5 1197.2
66 3 4 1 33.153 66.307 0.355 4.64 8 4.6 1.0
67 3 2 2 33.497 66.993 0.358 4.54 8 67.4 198.0
68 2 5 2 33.555 67.109 0.359 4.52 8 4.1 0.7
69 1 4 3 33.644 67.289 0.36 4.5 8 10.8 5.0
70 2 2 3 33.802 67.604 0.361 4.45 8 15.6 10.4
71 3 3 2 35.088 70.176 0.373 4.12 8 2.5 0.2
72 0 8 0 35.122 70.244 0.373 4.12 2 4.6 0.2
73 0 5 3 35.181 70.363 0.374 4.1 4 140.1 386.8
74 2 3 3 35.387 70.775 0.376 4.05 8 92.2 330.9
75 0 7 2 35.879 71.759 0.38 3.95 4 3.3 0.2
76 4 0 0 35.944 71.888 0.381 3.93 2 230.6 502.0
77 3 5 1 36.008 72.016 0.382 3.92 8 129.7 632.6
78 1 8 0 36.423 72.846 0.385 3.83 4 178.8 588.5
79 1 5 3 36.481 72.963 0.386 3.82 8 113.0 468.4
80 0 8 1 36.482 72.964 0.386 3.82 4 18.3 6.2
81 0 0 4 36.888 73.777 0.39 3.74 2 195.8 344.6
82 2 7 1 36.994 73.987 0.391 3.72 8 168.8 1018.7
83 2 6 2 37.013 74.026 0.391 3.72 8 108.5 420.3
84 1 7 2 37.17 74.339 0.392 3.69 8 26.1 24.2
85 4 2 0 37.183 74.365 0.392 3.69 4 168.4 501.9
86 0 1 4 37.196 74.393 0.392 3.68 4 17.2 5.2
87 3 4 2 37.265 74.531 0.393 3.67 8 116.5 478.2
88 2 4 3 37.558 75.115 0.396 3.62 8 28.6 28.4
89 4 1 1 37.598 75.197 0.396 3.61 8 31.0 33.3
90 1 8 1 37.764 75.528 0.398 3.58 8 0.7 0.0
91 3 6 0 38.057 76.113 0.4 3.53 4 150.3 383.4
92 0 2 4 38.115 76.231 0.401 3.53 4 186.6 589.5
93 1 1 4 38.47 76.94 0.404 3.47 8 23.2 17.9
94 4 2 1 38.514 77.028 0.404 3.46 8 2.1 0.2
95 0 6 3 38.578 77.157 0.405 3.45 4 43.1 30.8
96 3 0 3 39.026 78.052 0.409 3.39 4 10.0 1.6
97 3 1 3 39.329 78.657 0.411 3.34 8 169.4 921.4
98 3 6 1 39.379 78.757 0.412 3.34 8 3.2 0.3
99 1 2 4 39.379 78.759 0.412 3.34 8 63.0 127.1
100 0 3 4 39.632 79.264 0.414 3.3 4 12.8 2.6
101 1 6 3 39.838 79.676 0.416 3.28 8 5.2 0.9
102 3 5 2 40.001 80.001 0.417 3.25 8 1.9 0.1
103 4 3 1 40.026 80.052 0.417 3.25 8 89.1 247.7
104 2 8 0 40.23 80.46 0.419 3.23 4 13.6 2.8
105 3 2 3 40.233 80.465 0.419 3.23 8 8.6 2.3
106 2 5 3 40.287 80.573 0.42 3.22 8 132.2 540.2
107 0 8 2 40.459 80.917 0.421 3.2 4 5.9 0.5
108 4 4 0 40.82 81.64 0.424 3.16 4 143.1 310.6
109 1 3 4 40.883 81.766 0.425 3.15 8 1.7 0.1
110 2 7 2 40.955 81.91 0.425 3.14 8 3.4 0.3
111 4 0 2 41.244 82.488 0.428 3.11 4 158.2 373.9
112 2 8 1 41.534 83.068 0.43 3.08 8 25.3 18.9
113 4 1 2 41.543 83.086 0.43 3.08 8 7.0 1.5
114 0 9 1 41.637 83.273 0.431 3.07 4 165.3 403.0
115 1 8 2 41.704 83.408 0.432 3.07 8 164.5 797.1
116 3 3 3 41.729 83.458 0.432 3.06 8 135.5 540.0
117 0 4 4 41.73 83.461 0.432 3.06 4 141.8 295.8
118 2 0 4 41.926 83.852 0.434 3.05 4 138.4 280.3
119 4 4 1 42.12 84.241 0.435 3.03 8 19.1 10.6
120 2 1 4 42.224 84.447 0.436 3.02 8 15.0 6.5
121 4 2 2 42.437 84.874 0.438 3.0 8 122.4 431.4
122 0 7 3 42.481 84.962 0.438 3.0 4 158.4 361.1
123 1 9 1 42.876 85.752 0.442 2.96 8 21.6 13.3
124 1 4 4 42.97 85.939 0.442 2.96 8 106.0 319.0
125 2 2 4 43.116 86.231 0.444 2.95 8 132.9 499.4
126 3 7 1 43.266 86.531 0.445 2.93 8 40.5 46.3
127 3 6 2 43.284 86.569 0.445 2.93 8 146.3 603.0
128 2 6 3 43.567 87.134 0.447 2.91 8 6.3 1.1
129 1 7 3 43.718 87.435 0.449 2.9 8 44.9 56.3
130 3 4 3 43.81 87.62 0.449 2.9 8 6.9 1.3
131 4 3 2 43.922 87.843 0.45 2.89 8 6.9 1.3
132 0 5 4 44.404 88.808 0.454 2.86 4 10.3 1.5
133 2 3 4 44.599 89.197 0.456 2.85 8 11.2 3.4
134 4 5 1 44.792 89.584 0.457 2.84 8 125.4 428.9
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 2 0 8.27 16.539 5.3555 14021.1 58.1 58.5 5.6
2 0 1 1 9.579 19.158 4.62891 602.8 2.5 2.5 5.6
3 1 2 0 11.858 23.715 3.74869 1622.3 6.7 6.7 5.6
4 1 1 1 12.819 25.638 3.47177 24118.1 100.0 100.0 5.6
5 0 3 1 15.236 30.473 2.93103 1991.0 8.3 8.2 5.6
6 0 4 0 16.718 33.436 2.67775 2303.8 9.6 9.5 5.7
7 2 0 0 17.067 34.135 2.6245 2679.2 11.1 11.0 5.7
8 0 0 2 17.465 34.931 2.5665 2070.9 8.6 8.5 5.7
9 1 3 1 17.518 35.035 2.55908 4375.7 18.1 18.0 5.7
10 1 4 0 18.84 37.68 2.38529 1830.9 7.6 7.5 5.7
11 2 2 0 19.077 38.155 2.35672 1337.7 5.5 5.5 5.7
12 0 2 2 19.44 38.879 2.31446 1578.3 6.5 6.5 5.7
13 1 2 2 21.329 42.659 2.11773 739.7 3.1 3.0 5.7
14 0 5 1 22.932 45.863 1.97694 1378.6 5.7 5.6 5.7
15 2 3 1 23.201 46.402 1.95522 1244.0 5.2 5.1 5.7
16 2 4 0 24.265 48.53 1.87434 689.0 2.9 2.8 5.7
17 0 4 2 24.565 49.13 1.85287 642.7 2.7 2.6 5.7
18 1 5 1 24.604 49.209 1.85007 2130.7 8.8 8.6 5.7
19 2 0 2 24.821 49.642 1.83495 2986.8 12.4 12.1 5.7
20 0 6 0 25.562 51.124 1.78517 395.7 1.6 1.6 5.8
21 1 4 2 26.159 52.318 1.74721 1325.9 5.5 5.4 5.8
22 2 2 2 26.343 52.685 1.73589 3156.0 13.1 12.7 5.8
23 1 6 0 27.114 54.228 1.6901 1126.0 4.7 4.5 5.8
24 3 1 1 28.076 56.152 1.63665 2718.0 11.3 10.9 5.8
25 1 1 3 28.616 57.232 1.60831 2343.7 9.7 9.4 5.8
26 2 5 1 29.196 58.393 1.57908 1348.7 5.6 5.4 5.8
27 0 3 3 29.948 59.897 1.54297 269.5 1.1 1.1 5.8
28 2 4 2 30.59 61.179 1.51366 1452.3 6.0 5.8 5.8
29 3 3 1 30.845 61.69 1.50235 961.7 4.0 3.8 5.8
30 1 3 3 31.355 62.71 1.48034 1182.7 4.9 4.7 5.8
31 0 7 1 31.688 63.376 1.46638 968.6 4.0 3.9 5.9
32 3 4 0 31.728 63.457 1.46471 381.8 1.6 1.5 5.9
33 1 6 2 33.073 66.146 1.41153 1287.3 5.3 5.1 5.9
34 0 5 3 35.181 70.363 1.33691 386.8 1.6 1.5 5.9
35 2 3 3 35.387 70.775 1.33013 330.9 1.4 1.3 5.9
36 4 0 0 35.944 71.888 1.31225 502.0 2.1 2.0 5.9
37 3 5 1 36.008 72.016 1.31022 632.6 2.6 2.5 5.9
38 1 8 0 36.423 72.846 1.29734 588.5 2.4 2.3 6.0
39 1 5 3 36.481 72.963 1.29555 474.6 2.0 1.9 6.0
40 0 0 4 36.888 73.777 1.28325 344.6 1.4 1.3 6.0
41 2 7 1 36.994 73.987 1.28012 1438.9 6.0 5.6 6.0
42 4 2 0 37.183 74.365 1.27455 531.2 2.2 2.1 6.0
43 3 4 2 37.265 74.531 1.27212 478.2 2.0 1.9 6.0
44 3 6 0 38.057 76.113 1.24956 383.4 1.6 1.5 6.0
45 0 2 4 38.115 76.231 1.24793 589.5 2.4 2.3 6.0
46 3 1 3 39.329 78.657 1.2154 921.4 3.8 3.6 6.0
47 4 3 1 40.026 80.052 1.19769 247.7 1.0 1.0 6.0
48 2 5 3 40.287 80.573 1.19126 540.2 2.2 2.1 6.1
49 4 4 0 40.82 81.64 1.17836 310.6 1.3 1.2 6.1
50 4 0 2 41.244 82.488 1.16838 373.9 1.6 1.4 6.1
51 0 9 1 41.637 83.273 1.15936 403.0 1.7 1.5 6.1
52 1 8 2 41.704 83.408 1.15782 1633.0 6.8 6.2 6.1
53 2 0 4 41.926 83.852 1.15282 280.3 1.2 1.1 6.1
54 4 2 2 42.437 84.874 1.14153 431.4 1.8 1.6 6.1
55 0 7 3 42.481 84.962 1.14057 361.1 1.5 1.4 6.1
56 1 4 4 42.97 85.939 1.13009 319.0 1.3 1.2 6.1
57 2 2 4 43.116 86.231 1.12701 499.4 2.1 1.9 6.1
58 3 6 2 43.284 86.569 1.12348 649.3 2.7 2.5 6.1
59 4 5 1 44.792 89.584 1.09331 428.9 1.8 1.6 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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