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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WOLFRAMITE
1, s-wolframite
MnWO(4)
Monoclinic P 2/c Z = 2
R =0.038
26 .1 .1993
Ref.Str.:
Weitzel H. (1976)
* Z. Kristallogr., Bd.144, 238-258
Reserv:
Neutron data. D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.8238 alpha = 90.0
b = 5.7504 beta = 91.18
c = 4.9901 gamma = 90.0
Unit cell volume (cub. angs.) = 138.39
Molar volume ( cub.cm/mol.) = 41.68
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.5 0.6866 0.25 0.76 Mn = 1.00
2 0.0 0.1853 0.25 0.16 W = 1.00
3 0.2132 0.1026 0.9394 0.31 O = 1.00
4 0.2524 0.3707 0.3918 0.82 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.5 0.6866 0.25
2 2 0.0 0.1853 0.25
3 3 0.2132 0.1026 0.9394
4 4 0.2524 0.3707 0.3918
5 3 0.7868 0.1026 0.5606
6 4 0.7476 0.3707 0.1082
7 1 0.5 0.3134 0.75
8 2 0.0 0.8147 0.75
9 3 0.2132 0.8974 0.4394
10 4 0.2524 0.6293 0.8918
11 3 0.7868 0.8974 0.0606
12 4 0.7476 0.6293 0.6082
X-ray density (g/cm cub.) = 7.26
MU (1/cm) = 1151.9 Mass attenuation coefficient (cm**2/g) = 158.58
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Mn 2.724 6
2.2939 4
2.2939 4
2.081 3
2.1546 4
2.081 3
2.1546 4
2 W 2.448 6
1.9369 3
1.7562 4
1.9369 3
1.7562 4
2.1568 3
2.1568 3
3 O 3.264 11
2.737 4
3.1466 4
2.7647 3
3.1052 4
2.8651 4
2.76 3
2.76 3
3.0442 4
2.7389 4
3.057 3
2.4577 3
4 O 3.264 12
3.1466 3
2.737 3
3.1052 3
2.8651 3
2.8014 4
2.7911 4
3.0442 3
2.7389 3
2.9046 4
2.9046 4
2.9962 4
3.0684 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 0 1 0 7.698 15.396 0.087 108.51 2 37.1 1558.7
2 1 0 0 9.19 18.381 0.104 75.47 2 89.5 6313.6
3 0 1 1 11.795 23.589 0.133 44.99 4 80.8 6127.3
4 1 1 0 12.032 24.063 0.135 43.15 4 69.4 4341.1
5 1 1 -1 14.918 29.836 0.167 27.36 4 142.0 11529.4
6 1 1 1 15.15 30.301 0.17 26.47 4 140.8 10967.9
7 0 2 0 15.54 31.079 0.174 25.07 2 100.9 2666.9
8 0 0 2 17.986 35.973 0.2 18.25 2 127.3 3087.0
9 0 2 1 18.012 36.023 0.201 18.19 4 85.4 2769.1
10 1 2 0 18.174 36.348 0.202 17.84 4 50.5 948.5
11 2 0 0 18.629 37.257 0.207 16.89 2 105.5 1963.5
12 0 1 2 19.669 39.339 0.218 14.98 4 20.6 133.3
13 1 0 -2 20.164 40.329 0.224 14.18 2 104.9 1630.1
14 2 1 0 20.266 40.533 0.225 14.02 4 28.8 242.3
15 1 2 -1 20.277 40.554 0.225 14.0 4 19.3 109.5
16 1 2 1 20.455 40.911 0.227 13.73 4 86.3 2135.9
17 1 0 2 20.521 41.043 0.228 13.63 2 37.6 201.4
18 1 1 -2 21.705 43.41 0.24 12.02 4 49.9 624.7
19 1 1 2 22.042 44.083 0.244 11.61 4 54.1 711.0
20 2 1 -1 22.12 44.24 0.244 11.52 4 57.2 785.9
21 2 1 1 22.452 44.903 0.248 11.14 4 67.2 1051.7
22 0 3 0 23.694 47.389 0.261 9.86 2 60.8 380.6
23 0 2 2 24.13 48.26 0.265 9.46 4 95.7 1811.5
24 2 2 0 24.639 49.279 0.271 9.02 4 95.0 1701.3
25 0 3 1 25.499 50.998 0.279 8.35 4 22.8 90.9
26 1 3 0 25.622 51.244 0.281 8.25 4 123.8 2643.8
27 1 2 -2 25.886 51.772 0.283 8.06 4 46.4 363.2
28 2 0 -2 26.084 52.168 0.285 7.93 2 148.6 1826.5
29 1 2 2 26.181 52.362 0.286 7.86 4 50.9 425.1
30 2 2 -1 26.25 52.5 0.287 7.81 4 102.6 1718.5
31 2 2 1 26.542 53.084 0.29 7.62 4 114.6 2088.7
32 2 0 2 26.669 53.338 0.291 7.54 2 137.6 1490.7
33 1 3 -1 27.262 54.524 0.297 7.17 4 51.6 399.0
34 2 1 -2 27.364 54.728 0.298 7.11 4 38.0 214.9
35 1 3 1 27.405 54.81 0.299 7.08 4 39.7 233.5
36 2 1 2 27.93 55.86 0.304 6.78 4 29.3 121.3
37 3 0 0 28.63 57.26 0.311 6.41 2 59.1 233.8
38 0 1 3 28.827 57.654 0.313 6.32 4 61.5 498.5
39 3 1 0 29.836 59.673 0.323 5.84 4 39.8 193.6
40 1 1 -3 30.326 60.652 0.328 5.64 4 121.0 1722.6
41 0 3 2 30.45 60.901 0.329 5.58 4 61.6 443.2
42 1 1 3 30.725 61.45 0.332 5.47 4 104.1 1238.7
43 2 3 0 30.887 61.774 0.333 5.41 4 68.7 533.2
44 2 2 -2 30.989 61.979 0.334 5.37 4 78.6 693.6
45 3 1 -1 31.198 62.396 0.336 5.29 4 110.1 1340.7
46 2 2 2 31.514 63.028 0.339 5.18 4 80.4 699.5
47 3 1 1 31.591 63.181 0.34 5.15 4 112.3 1356.6
48 1 3 -2 31.968 63.937 0.344 5.02 4 102.7 1105.4
49 1 3 2 32.227 64.454 0.346 4.93 4 115.1 1363.6
50 2 3 -1 32.287 64.575 0.347 4.91 4 28.6 83.7
51 0 2 3 32.349 64.699 0.347 4.89 4 108.0 1191.1
52 0 4 0 32.399 64.798 0.348 4.87 2 30.1 46.0
53 2 3 1 32.545 65.089 0.349 4.83 4 17.5 30.8
54 3 2 0 33.296 66.592 0.356 4.6 4 46.8 210.7
55 1 2 -3 33.757 67.514 0.361 4.47 4 49.4 227.3
56 0 4 1 33.891 67.781 0.362 4.43 4 115.4 1231.7
57 1 4 0 33.994 67.988 0.363 4.4 4 6.7 4.2
58 1 2 3 34.134 68.268 0.364 4.36 4 50.0 228.0
59 3 0 -2 34.379 68.758 0.367 4.3 2 51.6 119.5
60 3 2 -1 34.582 69.164 0.368 4.25 4 67.6 405.8
61 3 2 1 34.954 69.909 0.372 4.16 4 31.4 85.7
62 2 1 -3 34.966 69.931 0.372 4.15 4 61.4 327.4
63 3 0 2 35.124 70.249 0.373 4.12 2 87.8 331.5
64 1 4 -1 35.391 70.783 0.376 4.05 4 69.2 405.7
65 3 1 -2 35.474 70.948 0.377 4.03 4 50.9 218.3
66 1 4 1 35.514 71.029 0.377 4.03 4 59.0 292.8
67 2 1 3 35.706 71.411 0.379 3.98 4 58.4 283.4
68 3 1 2 36.21 72.419 0.383 3.88 4 45.3 166.4
69 2 3 -2 36.56 73.12 0.387 3.8 4 61.9 304.2
70 2 3 2 37.045 74.09 0.391 3.71 4 58.4 264.7
71 0 3 3 37.822 75.644 0.398 3.57 4 17.1 21.9
72 0 0 4 38.139 76.279 0.401 3.52 2 97.2 347.1
73 2 2 -3 38.19 76.38 0.401 3.51 4 60.6 269.3
74 0 4 2 38.201 76.402 0.401 3.51 4 4.2 1.3
75 2 4 0 38.594 77.189 0.405 3.45 4 14.0 14.2
76 3 2 -2 38.682 77.363 0.406 3.44 4 41.7 125.0
77 3 3 0 38.709 77.417 0.406 3.43 4 95.8 658.6
78 2 2 3 38.906 77.812 0.408 3.4 4 55.7 220.8
79 1 3 -3 39.143 78.286 0.41 3.37 4 26.9 51.0
80 0 1 4 39.193 78.386 0.41 3.36 4 31.3 68.9
81 3 2 2 39.395 78.791 0.412 3.33 4 39.2 107.1
82 1 0 -4 39.398 78.796 0.412 3.33 2 46.3 74.6
83 1 3 3 39.499 78.999 0.413 3.32 4 41.3 118.3
84 1 4 -2 39.577 79.155 0.414 3.31 4 18.8 24.5
85 4 0 0 39.707 79.415 0.415 3.29 2 120.7 501.2
86 1 4 2 39.814 79.628 0.416 3.28 4 13.7 12.8
87 2 4 -1 39.87 79.739 0.416 3.27 4 104.7 748.3
88 1 0 4 39.872 79.744 0.416 3.27 2 76.1 197.7
89 3 3 -1 39.924 79.848 0.417 3.26 4 31.2 66.2
90 2 4 1 40.106 80.212 0.418 3.24 4 99.4 668.3
91 3 3 1 40.278 80.556 0.42 3.22 4 35.6 85.1
92 1 1 -4 40.443 80.885 0.421 3.2 4 34.8 80.8
93 4 1 0 40.75 81.5 0.424 3.17 4 22.4 33.3
94 1 1 4 40.913 81.827 0.425 3.15 4 45.8 137.8
95 4 1 -1 41.893 83.785 0.433 3.05 4 62.7 250.4
96 0 5 0 42.049 84.097 0.435 3.03 2 48.3 73.9
97 3 1 -3 42.299 84.598 0.437 3.01 4 82.8 431.3
98 0 2 4 42.313 84.626 0.437 3.01 4 68.3 293.3
99 4 1 1 42.36 84.721 0.437 3.01 4 52.4 172.6
100 3 1 3 43.349 86.699 0.446 2.93 4 91.6 513.3
101 2 3 -3 43.393 86.787 0.446 2.92 4 20.5 25.8
102 0 5 1 43.419 86.838 0.446 2.92 4 31.2 59.5
103 1 5 0 43.515 87.03 0.447 2.92 4 85.9 449.0
104 1 2 -4 43.545 87.091 0.447 2.91 4 42.6 110.7
105 2 0 -4 43.585 87.17 0.448 2.91 2 101.6 313.9
106 4 2 0 43.85 87.699 0.45 2.89 4 66.2 265.0
107 3 3 -2 43.873 87.746 0.45 2.89 4 98.2 582.0
108 2 4 -2 43.878 87.756 0.45 2.89 4 14.5 12.7
109 1 2 4 44.011 88.023 0.451 2.88 4 37.4 84.3
110 2 3 3 44.092 88.185 0.452 2.88 4 23.7 33.8
111 2 4 2 44.344 88.687 0.454 2.86 4 9.7 5.7
112 2 0 4 44.517 89.033 0.455 2.85 2 108.9 353.2
113 3 3 2 44.571 89.143 0.456 2.85 4 87.6 456.9
114 2 1 -4 44.614 89.227 0.456 2.85 4 13.6 11.0
115 4 0 -2 44.735 89.47 0.457 2.84 2 85.4 216.7
116 1 5 -1 44.823 89.646 0.458 2.84 4 46.9 130.2
117 1 5 1 44.94 89.879 0.459 2.83 4 37.3 82.3
118 4 2 -1 44.983 89.966 0.459 2.83 4 68.6 278.1
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 0 7.698 15.396 5.7504 1558.7 13.5 13.7 5.6
2 1 0 0 9.19 18.381 4.82278 6313.6 54.8 55.2 5.6
3 0 1 1 11.795 23.589 3.76842 6127.3 53.1 53.4 5.6
4 1 1 0 12.032 24.063 3.69521 4341.1 37.7 37.8 5.6
5 1 1 -1 14.918 29.836 2.99209 11529.4 100.0 100.0 5.6
6 1 1 1 15.15 30.301 2.94726 10967.9 95.1 95.1 5.6
7 0 2 0 15.54 31.079 2.8752 2666.9 23.1 23.1 5.6
8 0 0 2 17.986 35.973 2.49452 5856.0 50.8 50.5 5.7
9 1 2 0 18.174 36.348 2.46963 948.5 8.2 8.2 5.7
10 2 0 0 18.629 37.257 2.41139 1963.5 17.0 16.9 5.7
11 0 1 2 19.669 39.339 2.28847 133.3 1.2 1.1 5.7
12 1 0 -2 20.164 40.329 2.23454 1630.1 14.1 14.0 5.7
13 2 1 0 20.266 40.533 2.22378 351.7 3.1 3.0 5.7
14 1 2 1 20.455 40.911 2.20408 2135.9 18.5 18.3 5.7
15 1 0 2 20.521 41.043 2.19729 201.4 1.7 1.7 5.7
16 1 1 -2 21.705 43.41 2.08281 624.7 5.4 5.3 5.7
17 1 1 2 22.042 44.083 2.05255 711.0 6.2 6.1 5.7
18 2 1 -1 22.12 44.24 2.04564 785.9 6.8 6.7 5.7
19 2 1 1 22.452 44.903 2.01695 1051.7 9.1 9.0 5.7
20 0 3 0 23.694 47.389 1.9168 380.6 3.3 3.2 5.7
21 0 2 2 24.13 48.26 1.88421 1811.5 15.7 15.4 5.7
22 2 2 0 24.639 49.279 1.84761 1701.3 14.8 14.5 5.7
23 1 3 0 25.622 51.244 1.78127 2643.8 22.9 22.4 5.8
24 1 2 -2 25.886 51.772 1.76435 363.2 3.2 3.1 5.8
25 2 0 -2 26.084 52.168 1.75188 1826.5 15.8 15.5 5.8
26 1 2 2 26.181 52.362 1.74584 425.1 3.7 3.6 5.8
27 2 2 -1 26.25 52.5 1.74159 1718.5 14.9 14.6 5.8
28 2 2 1 26.542 53.084 1.72378 2088.7 18.1 17.7 5.8
29 2 0 2 26.669 53.338 1.71618 1490.7 12.9 12.6 5.8
30 1 3 -1 27.262 54.524 1.68161 399.0 3.5 3.4 5.8
31 2 1 -2 27.364 54.728 1.67583 214.9 1.9 1.8 5.8
32 1 3 1 27.405 54.81 1.67353 233.5 2.0 2.0 5.8
33 2 1 2 27.93 55.86 1.64451 121.3 1.1 1.0 5.8
34 3 0 0 28.63 57.26 1.60759 233.8 2.0 2.0 5.8
35 0 1 3 28.827 57.654 1.59755 498.5 4.3 4.2 5.8
36 3 1 0 29.836 59.673 1.54823 193.6 1.7 1.6 5.8
37 1 1 -3 30.326 60.652 1.52555 1722.6 14.9 14.4 5.8
38 0 3 2 30.45 60.901 1.51991 443.2 3.8 3.7 5.8
39 1 1 3 30.725 61.45 1.50764 1238.7 10.7 10.4 5.8
40 2 3 0 30.887 61.774 1.5005 533.2 4.6 4.5 5.8
41 2 2 -2 30.989 61.979 1.49604 693.6 6.0 5.8 5.8
42 3 1 -1 31.198 62.396 1.48704 1340.7 11.6 11.2 5.8
43 2 2 2 31.514 63.028 1.47363 699.5 6.1 5.8 5.9
44 3 1 1 31.591 63.181 1.47043 1356.6 11.8 11.3 5.9
45 1 3 -2 31.968 63.937 1.45487 1105.4 9.6 9.2 5.9
46 1 3 2 32.227 64.454 1.44444 1363.6 11.8 11.4 5.9
47 0 2 3 32.349 64.699 1.43956 1191.1 10.3 9.9 5.9
48 3 2 0 33.296 66.592 1.40316 210.7 1.8 1.7 5.9
49 1 2 -3 33.757 67.514 1.38621 227.3 2.0 1.9 5.9
50 0 4 1 33.891 67.781 1.38139 1231.7 10.7 10.2 5.9
51 1 2 3 34.134 68.268 1.37273 228.0 2.0 1.9 5.9
52 3 0 -2 34.379 68.758 1.36414 119.5 1.0 1.0 5.9
53 3 2 -1 34.582 69.164 1.35712 405.8 3.5 3.4 5.9
54 2 1 -3 34.966 69.931 1.34409 413.0 3.6 3.4 5.9
55 3 0 2 35.124 70.249 1.3388 331.5 2.9 2.7 5.9
56 1 4 -1 35.391 70.783 1.33 405.7 3.5 3.3 5.9
57 3 1 -2 35.474 70.948 1.32731 218.3 1.9 1.8 5.9
58 1 4 1 35.514 71.029 1.32599 292.8 2.5 2.4 5.9
59 2 1 3 35.706 71.411 1.31983 283.4 2.5 2.3 5.9
60 3 1 2 36.21 72.419 1.30392 166.4 1.4 1.4 5.9
61 2 3 -2 36.56 73.12 1.29315 304.2 2.6 2.5 6.0
62 2 3 2 37.045 74.09 1.27859 264.7 2.3 2.2 6.0
63 0 0 4 38.139 76.279 1.24726 347.1 3.0 2.8 6.0
64 2 2 -3 38.19 76.38 1.24587 270.6 2.3 2.2 6.0
65 3 3 0 38.709 77.417 1.23174 783.6 6.8 6.4 6.0
66 2 2 3 38.906 77.812 1.22647 220.8 1.9 1.8 6.0
67 3 2 2 39.395 78.791 1.21367 181.7 1.6 1.5 6.0
68 1 3 3 39.499 78.999 1.211 118.3 1.0 1.0 6.0
69 4 0 0 39.707 79.415 1.20569 501.2 4.3 4.1 6.0
70 2 4 -1 39.87 79.739 1.2016 946.0 8.2 7.7 6.0
71 2 4 1 40.106 80.212 1.19571 668.3 5.8 5.4 6.0
72 1 1 4 40.913 81.827 1.17615 137.8 1.2 1.1 6.1
73 4 1 -1 41.893 83.785 1.15357 250.4 2.2 2.0 6.1
74 3 1 -3 42.299 84.598 1.14455 724.6 6.3 5.8 6.1
75 4 1 1 42.36 84.721 1.1432 172.6 1.5 1.4 6.1
76 3 1 3 43.349 86.699 1.12213 513.3 4.5 4.1 6.1
77 1 5 0 43.515 87.03 1.11871 559.7 4.9 4.4 6.1
78 2 0 -4 43.585 87.17 1.11727 313.9 2.7 2.5 6.2
79 3 3 -2 43.873 87.746 1.11142 859.7 7.5 6.8 6.2
80 2 0 4 44.517 89.033 1.09865 353.2 3.1 2.8 6.2
81 3 3 2 44.571 89.143 1.09758 456.9 4.0 3.6 6.2
82 4 0 -2 44.735 89.47 1.09441 216.7 1.9 1.7 6.2
83 1 5 -1 44.823 89.646 1.09272 130.2 1.1 1.0 6.2
84 4 2 -1 44.983 89.966 1.08967 278.1 2.4 2.2 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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