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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WORTUPAITE
1, t-zemannite, f-zemannite, DF
(Mg,Ni)Ni(2)[TeO(3)](3).3H(2)O
Hexagonal P 6(3)/m Z = 2
R =0.0558 NR =100
4 .12 .23
Ref.Str.:
O.P. Missen, S.J. Mills, J. Brugger, W.D. Birch1, P. Elliott (2023)
* Mineral. Mag., DOI:10.1180/mgm.2023.64
L: $Mg0.57 Ni0.39 Mn0.04 Ni2+1.87 Fe3+0.13 Te4+1 O15 H6$
R: Locality - Wortupa gold mine, South Australia, Australia.
IMA2022–107. There are U(ij) in the article. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.2215 alpha = 90.0
b = 9.2215 beta = 90.0
c = 7.515 gamma = 120.0
Unit cell volume (cub. angs.) = 553.43
Molar volume ( cub.cm/mol.) = 166.68
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.5371 0.4968 0.75 0.0 Te = 1.00
2 0.6667 0.3333 0.4304 0.0 Ni = 0.93, Fe = 0.07
3 0.0 0.0 0.75 0.0 Mg = 0.42, Ni = 0.08
4 0.0 0.0 0.846 0.0 Mg = 0.08, Ni = 0.16, Mn = 0.02
5 0.34 0.497 0.75 0.0 O = 1.00
6 0.482 0.341 0.566 0.0 O = 1.00
7 0.146 0.199 0.93 0.0 H(2)O = 0.5 , H(2)O = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.5371 0.4968 0.75
2 2 0.6667 0.3333 0.4304
3 3 0.0 0.0 0.75
4 4 0.0 0.0 0.846
5 5 0.34 0.497 0.75
6 6 0.482 0.341 0.566
7 7 0.146 0.199 0.93
8 1 0.5032 0.0403 0.75
9 1 0.9597 0.4629 0.75
10 5 0.503 0.843 0.75
11 5 0.157 0.66 0.75
12 6 0.659 0.141 0.566
13 6 0.859 0.518 0.566
14 7 0.801 0.947 0.93
15 7 0.053 0.854 0.93
16 1 0.4629 0.5032 0.25
17 2 0.3333 0.6667 0.9304
18 3 0.0 0.0 0.25
19 4 0.0 0.0 0.346
20 5 0.66 0.503 0.25
21 6 0.518 0.659 0.066
22 7 0.854 0.801 0.43
23 1 0.4968 0.9597 0.25
24 1 0.0403 0.5371 0.25
25 5 0.497 0.157 0.25
26 5 0.843 0.34 0.25
27 6 0.341 0.859 0.066
28 6 0.141 0.482 0.066
29 7 0.199 0.053 0.43
30 7 0.947 0.146 0.43
31 2 0.6667 0.3333 0.0696
32 4 0.0 0.0 0.654
33 6 0.482 0.341 0.934
34 7 0.146 0.199 0.57
35 6 0.659 0.141 0.934
36 6 0.859 0.518 0.934
37 7 0.801 0.947 0.57
38 7 0.053 0.854 0.57
39 2 0.3333 0.6667 0.5696
40 4 0.0 0.0 0.154
41 6 0.518 0.659 0.434
42 7 0.854 0.801 0.07
43 6 0.341 0.859 0.434
44 6 0.141 0.482 0.434
45 7 0.199 0.053 0.07
46 7 0.947 0.146 0.07
X-ray density (g/cm cub.) = 4.42
MU (1/cm) = 1019.06 Mass attenuation coefficient (cm**2/g) = 230.561
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Te 2.868 5
1.8185 5
1.872 6
2.8585 6
1.872 6
2.8585 6
2 Ni ,Fe 2.76 6
2.0163 6
2.0156 6
2.0159 6
2.0946 5
2.0942 5
2.0938 5
3 Mg ,Ni 2.688 6
2.1306 7
2.1305 7
2.1306 7
2.1306 7
2.1305 7
2.1306 7
4 Mg ,Ni ,Mn 2.892 9
1.763 7
1.7629 7
1.763 7
2.6479 7
2.6479 7
2.648 7
2.3544 7
2.3544 7
2.3544 7
5 O 3.432 10
2.7532 6
2.7687 7
2.7646 5
2.7646 5
2.8484 6
2.9618 6
2.7532 6
2.7687 7
2.8484 6
2.9618 6
6 O 3.432 9
2.7532 5
3.0127 6
3.0127 6
2.8484 5
2.9617 5
2.8244 7
2.7655 6
2.6942 7
2.953 6
7 H(2)O,H(2)O 3.6 9
2.7687 5
2.8511 7
2.8511 7
2.8245 6
2.6942 6
2.7054 7
3.4561 7
1.9535 7
1.9536 7
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 0 0 6.431 12.862 0.063 156.47 6 133.2 5436.4
2 1 0 1 9.406 18.813 0.091 71.95 12 3.1 2.7
3 1 1 0 11.186 22.372 0.108 50.25 6 61.9 377.2
4 2 0 0 12.944 25.889 0.125 37.0 6 249.0 4493.7
5 1 1 1 13.156 26.311 0.127 35.76 12 8.1 9.2
6 0 0 2 13.771 27.543 0.133 32.45 2 192.4 784.8
7 2 0 1 14.694 29.389 0.142 28.26 12 31.8 112.2
8 1 0 2 15.253 30.506 0.147 26.09 12 53.5 292.7
9 1 2 0 17.237 34.475 0.166 20.03 6 85.6 287.2
10 2 1 0 17.237 34.475 0.166 20.03 6 93.4 342.6
11 1 1 2 17.884 35.767 0.172 18.48 12 114.7 952.5
12 1 2 1 18.623 37.246 0.179 16.9 12 138.9 1278.4
13 2 1 1 18.623 37.246 0.179 16.9 12 96.8 620.4
14 2 0 2 19.079 38.158 0.183 16.03 12 281.6 4977.9
15 3 0 0 19.634 39.268 0.188 15.04 6 14.1 5.9
16 3 0 1 20.883 41.767 0.199 13.11 12 107.2 589.8
17 1 0 3 21.976 43.953 0.209 11.69 12 66.3 201.5
18 1 2 2 22.34 44.68 0.212 11.27 12 81.2 290.9
19 2 1 2 22.34 44.68 0.212 11.27 12 35.0 54.2
20 2 2 0 22.829 45.659 0.217 10.73 6 246.7 1278.9
21 1 3 0 23.818 47.636 0.226 9.75 6 52.3 52.3
22 3 1 0 23.818 47.636 0.226 9.75 6 47.0 42.3
23 2 2 1 23.943 47.887 0.227 9.63 12 46.0 79.7
24 1 1 3 23.977 47.953 0.227 9.6 12 52.7 104.6
25 3 0 2 24.317 48.634 0.23 9.3 12 110.6 446.0
26 1 3 1 24.898 49.796 0.235 8.81 12 51.2 90.7
27 3 1 1 24.898 49.796 0.235 8.81 12 78.2 210.9
28 2 0 3 24.93 49.861 0.236 8.79 12 66.4 151.7
29 4 0 0 26.616 53.232 0.25 7.57 6 130.8 253.6
30 2 2 2 27.077 54.155 0.254 7.28 12 153.0 667.7
31 4 0 1 27.617 55.233 0.259 6.96 12 32.8 29.3
32 1 2 3 27.647 55.293 0.259 6.94 12 3.5 0.3
33 2 1 3 27.647 55.293 0.259 6.94 12 61.2 101.7
34 1 3 2 27.955 55.909 0.262 6.77 12 58.1 89.5
35 3 1 2 27.955 55.909 0.262 6.77 12 43.1 49.3
36 0 0 4 28.431 56.861 0.266 6.52 2 228.3 221.8
37 2 3 0 29.223 58.446 0.273 6.12 6 55.3 36.7
38 3 2 0 29.223 58.446 0.273 6.12 6 90.5 98.3
39 1 0 4 29.281 58.562 0.273 6.1 12 80.9 156.5
40 3 0 3 29.361 58.721 0.274 6.06 12 112.7 301.6
41 2 3 1 30.166 60.332 0.281 5.7 12 74.1 122.7
42 3 2 1 30.166 60.332 0.281 5.7 12 121.1 327.5
43 4 0 2 30.486 60.972 0.284 5.57 12 203.1 900.4
44 1 4 0 30.881 61.763 0.287 5.41 6 43.2 19.8
45 4 1 0 30.881 61.763 0.287 5.41 6 142.2 214.4
46 1 1 4 30.937 61.875 0.287 5.39 12 76.8 124.6
47 2 0 4 31.746 63.493 0.294 5.09 12 207.3 858.0
48 1 4 1 31.795 63.59 0.295 5.08 12 151.5 456.8
49 4 1 1 31.795 63.59 0.295 5.08 12 29.2 16.9
50 2 2 3 31.823 63.645 0.295 5.07 12 38.6 29.6
51 1 3 3 32.619 65.238 0.301 4.8 12 36.8 25.5
52 3 1 3 32.619 65.238 0.301 4.8 12 151.9 434.0
53 2 3 2 32.898 65.797 0.304 4.72 12 15.0 4.1
54 3 2 2 32.898 65.797 0.304 4.72 12 45.3 37.9
55 5 0 0 34.057 68.114 0.313 4.38 6 114.1 111.8
56 1 2 4 34.11 68.22 0.313 4.37 12 83.0 118.0
57 2 1 4 34.11 68.22 0.313 4.37 12 25.1 10.8
58 1 4 2 34.456 68.912 0.316 4.28 12 120.1 241.9
59 4 1 2 34.456 68.912 0.316 4.28 12 42.3 30.0
60 5 0 1 34.926 69.853 0.32 4.16 12 164.9 443.6
61 4 0 3 34.953 69.905 0.32 4.16 12 55.5 50.2
62 3 3 0 35.59 71.18 0.325 4.01 6 77.0 46.5
63 3 0 4 35.642 71.285 0.326 4.0 12 91.4 130.9
64 2 4 0 36.346 72.692 0.331 3.85 6 94.2 66.9
65 4 2 0 36.346 72.692 0.331 3.85 6 102.1 78.5
66 3 3 1 36.443 72.887 0.332 3.83 12 72.5 78.8
67 2 4 1 37.193 74.385 0.338 3.68 12 38.2 21.0
68 4 2 1 37.193 74.385 0.338 3.68 12 11.5 1.9
69 2 3 3 37.218 74.436 0.338 3.68 12 165.2 393.2
70 3 2 3 37.218 74.436 0.338 3.68 12 210.8 640.4
71 1 0 5 37.269 74.539 0.339 3.67 12 8.6 1.1
72 5 0 2 37.482 74.963 0.34 3.63 12 36.3 18.7
73 2 2 4 37.891 75.783 0.343 3.56 12 136.7 260.6
74 1 5 0 38.58 77.16 0.349 3.45 6 1.5 0.0
75 5 1 0 38.58 77.16 0.349 3.45 6 49.9 16.8
76 1 3 4 38.63 77.261 0.349 3.44 12 1.5 0.0
77 3 1 4 38.63 77.261 0.349 3.44 12 52.6 37.3
78 1 4 3 38.7 77.401 0.35 3.43 12 127.9 220.2
79 4 1 3 38.7 77.401 0.35 3.43 12 30.5 12.5
80 1 1 5 38.751 77.502 0.35 3.43 12 2.8 0.1
81 3 3 2 38.961 77.921 0.351 3.4 12 29.5 11.6
82 1 5 1 39.41 78.819 0.355 3.33 12 9.7 1.2
83 5 1 1 39.41 78.819 0.355 3.33 12 134.7 236.7
84 2 0 5 39.485 78.97 0.355 3.32 12 44.8 26.2
85 2 4 2 39.694 79.387 0.357 3.29 12 135.7 237.7
86 4 2 2 39.694 79.387 0.357 3.29 12 134.8 234.4
87 4 0 4 40.824 81.649 0.365 3.16 12 142.9 252.8
88 5 0 3 41.618 83.237 0.371 3.07 12 118.3 168.7
89 1 2 5 41.668 83.336 0.372 3.07 12 134.9 218.8
90 2 1 5 41.668 83.336 0.372 3.07 12 102.8 127.0
91 1 5 2 41.874 83.748 0.373 3.05 12 79.4 75.3
92 5 1 2 41.874 83.748 0.373 3.05 12 19.5 4.6
93 6 0 0 42.223 84.446 0.376 3.02 6 217.5 279.6
94 3 4 0 42.944 85.888 0.381 2.96 6 104.2 62.9
95 4 3 0 42.944 85.888 0.381 2.96 6 38.7 8.7
96 2 3 4 42.994 85.987 0.381 2.95 12 38.4 17.1
97 3 2 4 42.994 85.987 0.381 2.95 12 70.5 57.5
98 6 0 1 43.037 86.075 0.382 2.95 12 4.5 0.2
99 3 3 3 43.062 86.124 0.382 2.95 12 38.7 17.3
100 3 0 5 43.112 86.223 0.382 2.95 12 82.0 77.7
101 3 4 1 43.757 87.515 0.387 2.9 12 186.2 393.9
102 4 3 1 43.757 87.515 0.387 2.9 12 75.2 64.3
103 2 4 3 43.782 87.564 0.387 2.9 12 36.8 15.4
104 4 2 3 43.782 87.564 0.387 2.9 12 83.0 78.2
105 2 5 0 44.383 88.767 0.391 2.86 6 39.5 8.7
106 5 2 0 44.383 88.767 0.391 2.86 6 6.9 0.3
107 1 4 4 44.433 88.866 0.391 2.86 12 81.9 75.1
108 4 1 4 44.433 88.866 0.391 2.86 12 8.9 0.9
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 0 6.431 12.862 7.98605 5436.4 100.0 100.0 5.6
2 1 1 0 11.186 22.372 4.61075 377.2 6.9 6.9 5.6
3 2 0 0 12.944 25.889 3.99303 4493.7 82.7 81.9 5.6
4 0 0 2 13.771 27.543 3.7575 784.8 14.4 14.3 5.6
5 2 0 1 14.694 29.389 3.52617 112.2 2.1 2.0 5.6
6 1 0 2 15.253 30.506 3.39996 292.7 5.4 5.3 5.6
7 2 1 0 17.237 34.475 3.01844 629.8 11.6 11.4 5.7
8 1 1 2 17.884 35.767 2.91276 952.5 17.5 17.2 5.7
9 1 2 1 18.623 37.246 2.80095 1898.8 34.9 34.3 5.7
10 2 0 2 19.079 38.158 2.73643 4977.9 91.6 89.8 5.7
11 3 0 1 20.883 41.767 2.50924 589.8 10.8 10.6 5.7
12 1 0 3 21.976 43.953 2.39017 201.5 3.7 3.6 5.7
13 1 2 2 22.34 44.68 2.3532 345.1 6.3 6.2 5.7
14 2 2 0 22.829 45.659 2.30538 1278.9 23.5 22.9 5.7
15 1 3 0 23.818 47.636 2.21493 94.6 1.7 1.7 5.7
16 2 2 1 23.943 47.887 2.204 79.7 1.5 1.4 5.7
17 1 1 3 23.977 47.953 2.20112 104.6 1.9 1.9 5.7
18 3 0 2 24.317 48.634 2.17215 446.0 8.2 8.0 5.7
19 3 1 1 24.898 49.796 2.12457 301.5 5.5 5.4 5.7
20 2 0 3 24.93 49.861 2.122 151.7 2.8 2.7 5.7
21 4 0 0 26.616 53.232 1.99651 253.6 4.7 4.5 5.8
22 2 2 2 27.077 54.155 1.96501 667.7 12.3 11.8 5.8
23 2 1 3 27.647 55.293 1.92765 101.7 1.9 1.8 5.8
24 1 3 2 27.955 55.909 1.9081 138.8 2.6 2.5 5.8
25 0 0 4 28.431 56.861 1.87875 221.8 4.1 3.9 5.8
26 3 2 0 29.223 58.446 1.83213 135.0 2.5 2.4 5.8
27 1 0 4 29.281 58.562 1.82882 156.5 2.9 2.8 5.8
28 3 0 3 29.361 58.721 1.82429 301.6 5.5 5.3 5.8
29 3 2 1 30.166 60.332 1.77999 450.3 8.3 7.9 5.8
30 4 0 2 30.486 60.972 1.76309 900.4 16.6 15.8 5.8
31 4 1 0 30.881 61.763 1.7427 234.2 4.3 4.1 5.8
32 1 1 4 30.937 61.875 1.73986 124.6 2.3 2.2 5.8
33 2 0 4 31.746 63.493 1.69998 858.0 15.8 15.0 5.9
34 1 4 1 31.795 63.59 1.69765 503.3 9.3 8.8 5.9
35 3 1 3 32.619 65.238 1.65932 459.4 8.5 8.0 5.9
36 5 0 0 34.057 68.114 1.59721 111.8 2.1 1.9 5.9
37 1 2 4 34.11 68.22 1.59502 128.7 2.4 2.2 5.9
38 1 4 2 34.456 68.912 1.58094 271.9 5.0 4.7 5.9
39 5 0 1 34.926 69.853 1.56231 493.8 9.1 8.5 5.9
40 3 0 4 35.642 71.285 1.53497 130.9 2.4 2.3 5.9
41 4 2 0 36.346 72.692 1.50922 145.4 2.7 2.5 6.0
42 3 3 1 36.443 72.887 1.50575 78.8 1.5 1.4 6.0
43 3 2 3 37.218 74.436 1.47881 1056.6 19.4 18.1 6.0
44 2 2 4 37.891 75.783 1.45638 260.6 4.8 4.5 6.0
45 1 4 3 38.7 77.401 1.43057 232.7 4.3 4.0 6.0
46 5 1 1 39.41 78.819 1.4089 238.0 4.4 4.0 6.0
47 2 4 2 39.694 79.387 1.40048 472.2 8.7 8.0 6.0
48 4 0 4 40.824 81.649 1.36822 252.8 4.6 4.3 6.1
49 5 0 3 41.618 83.237 1.34675 168.7 3.1 2.8 6.1
50 1 2 5 41.668 83.336 1.34543 345.8 6.4 5.8 6.1
51 1 5 2 41.874 83.748 1.34003 79.9 1.5 1.3 6.1
52 6 0 0 42.223 84.446 1.33101 279.6 5.1 4.7 6.1
53 3 4 0 42.944 85.888 1.3129 71.6 1.3 1.2 6.1
54 3 2 4 42.994 85.987 1.31168 74.5 1.4 1.2 6.1
55 3 0 5 43.112 86.223 1.3088 77.7 1.4 1.3 6.1
56 3 4 1 43.757 87.515 1.29331 551.8 10.2 9.2 6.2
57 1 4 4 44.433 88.866 1.27767 76.0 1.4 1.3 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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