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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MAGNOLITE
1
Hg(2)TeO(3)
Orthorhombic P bm2 Z = 2
Pbm2
4 .12 .1902
Ref.Str.:
Grice J.D. (1989)
* Canad. Mineral., 27, 133-136
Reserv:
from Mount Lion Mine, Colorado, USA. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.958 alpha = 90.0
b = 10.576 beta = 90.0
c = 3.749 gamma = 90.0
Unit cell volume (cub. angs.) = 236.23
Molar volume ( cub.cm/mol.) = 71.15
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.1907 0.5528 0.0 0.0 Hg = 1.00
2 0.4452 0.25 0.4991 0.0 Te = 1.00
3 0.501 0.13 0.878 0.0 O = 1.00
4 0.734 0.25 0.438 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.1907 0.5528 0.0
2 2 0.4452 0.25 0.4991
3 3 0.501 0.13 0.878
4 4 0.734 0.25 0.438
5 1 0.8093 0.4472 0.0
6 2 0.5548 0.75 0.4991
7 3 0.499 0.87 0.878
8 4 0.266 0.75 0.438
9 1 0.1907 0.9472 0.0
10 3 0.501 0.37 0.878
11 1 0.8093 0.0528 0.0
12 3 0.499 0.63 0.878
X-ray density (g/cm cub.) = 8.11
MU (1/cm) = 1731.316 Mass attenuation coefficient (cm**2/g) = 213.583
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Hg 2.976 3
2.6921 4
2.7138 3
2.0615 3
2 Te 2.7 5
1.9337 3
2.6727 3
1.7359 4
1.9337 3
2.6727 3
3 O 3.264 4
2.8188 4
2.5018 4
2.7498 3
2.5382 3
4 O 3.264 4
2.5018 3
2.8188 3
2.5018 3
2.8188 3
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 0 7.428 14.857 0.084 116.7 2 18.3 140.0
2 0 2 0 8.376 16.752 0.095 91.32 2 112.4 4135.0
3 1 1 0 8.534 17.067 0.096 87.89 4 68.9 2992.5
4 1 2 0 11.231 22.462 0.126 49.83 4 169.2 10228.1
5 0 0 1 11.857 23.713 0.133 44.49 2 190.7 5799.6
6 1 0 1 14.049 28.098 0.158 31.1 4 163.5 5960.5
7 0 2 1 14.588 29.175 0.163 28.71 4 306.2 19298.5
8 1 1 1 14.681 29.363 0.165 28.32 8 98.2 3914.7
9 1 3 0 14.707 29.415 0.165 28.21 4 223.4 10094.9
10 2 0 0 14.985 29.97 0.168 27.1 2 113.8 1259.0
11 2 1 0 15.583 31.166 0.174 24.92 4 109.5 2141.9
12 1 2 1 16.446 32.891 0.184 22.18 8 5.7 10.3
13 0 4 0 16.938 33.875 0.189 20.81 2 134.2 1343.1
14 2 2 0 17.264 34.528 0.193 19.96 4 202.2 5846.7
15 1 4 0 18.586 37.172 0.207 16.98 4 34.0 140.8
16 1 3 1 19.063 38.126 0.212 16.06 8 177.0 7210.0
17 2 0 1 19.285 38.569 0.214 15.65 4 219.8 5419.9
18 2 1 1 19.767 39.534 0.22 14.82 8 5.2 5.8
19 2 3 0 19.787 39.574 0.22 14.78 4 90.9 876.3
20 0 4 1 20.885 41.77 0.231 13.11 4 48.3 219.4
21 2 2 1 21.159 42.318 0.234 12.73 8 89.4 1457.9
22 1 4 1 22.285 44.57 0.246 11.33 8 109.4 1944.7
23 1 5 0 22.733 45.465 0.251 10.83 4 202.7 3188.9
24 3 0 0 22.821 45.642 0.252 10.74 2 267.6 2756.4
25 2 4 0 22.925 45.85 0.253 10.63 4 11.3 9.7
26 3 1 0 23.243 46.486 0.256 10.3 4 107.6 854.5
27 2 3 1 23.328 46.657 0.257 10.22 8 179.6 4723.4
28 0 0 2 24.263 48.526 0.267 9.35 2 314.3 3309.0
29 3 2 0 24.476 48.951 0.269 9.16 4 126.5 1051.2
30 1 0 2 25.517 51.035 0.28 8.33 4 22.6 30.5
31 0 2 2 25.848 51.695 0.283 8.09 4 99.0 568.6
32 1 1 2 25.906 51.812 0.284 8.05 8 50.4 292.9
33 0 6 0 25.912 51.825 0.284 8.05 2 170.7 840.0
34 1 5 1 25.955 51.909 0.284 8.02 8 226.1 5875.9
35 3 0 1 26.035 52.069 0.285 7.96 4 180.8 1864.3
36 2 4 1 26.129 52.258 0.286 7.89 8 101.2 1159.2
37 3 1 1 26.418 52.836 0.289 7.7 8 38.3 162.0
38 3 3 0 26.434 52.868 0.289 7.69 4 11.6 7.4
39 2 5 0 26.527 53.055 0.29 7.63 4 195.9 2098.2
40 1 2 2 27.049 54.097 0.295 7.3 8 132.2 1828.8
41 1 6 0 27.111 54.223 0.296 7.26 4 32.4 54.7
42 3 2 1 27.546 55.091 0.3 7.0 8 190.2 3629.3
43 0 6 1 28.874 57.748 0.313 6.29 4 10.4 4.9
44 1 3 2 28.883 57.767 0.314 6.29 8 187.8 3178.6
45 3 4 0 29.018 58.036 0.315 6.22 4 64.9 187.8
46 2 0 2 29.046 58.092 0.315 6.21 4 110.7 544.9
47 3 3 1 29.36 58.72 0.318 6.06 8 145.9 1848.6
48 2 1 2 29.402 58.805 0.319 6.04 8 90.8 713.5
49 2 5 1 29.447 58.894 0.319 6.02 8 102.9 913.9
50 1 6 1 29.993 59.986 0.324 5.78 8 99.6 821.3
51 0 4 2 30.246 60.493 0.327 5.67 4 125.5 639.9
52 2 2 2 30.457 60.914 0.329 5.58 8 171.0 2339.3
53 2 6 0 30.515 61.03 0.33 5.56 4 20.9 17.4
54 4 0 0 31.141 62.281 0.336 5.31 2 51.6 50.8
55 1 4 2 31.335 62.671 0.338 5.24 8 47.3 167.9
56 4 1 0 31.483 62.966 0.339 5.19 4 0.9 0.0
57 1 7 0 31.733 63.467 0.341 5.1 4 157.9 911.1
58 3 4 1 31.79 63.579 0.342 5.08 8 9.7 6.8
59 3 5 0 32.142 64.284 0.345 4.96 4 155.5 859.0
60 2 3 2 32.168 64.337 0.346 4.95 8 76.8 418.0
61 4 2 0 32.498 64.995 0.349 4.84 4 7.2 1.8
62 2 6 1 33.213 66.427 0.356 4.62 8 108.2 775.0
63 4 0 1 33.811 67.623 0.361 4.45 4 10.5 3.5
64 4 1 1 34.139 68.279 0.364 4.36 8 132.7 1101.1
65 4 3 0 34.153 68.306 0.364 4.36 4 236.7 1750.7
66 1 5 2 34.339 68.677 0.366 4.31 8 170.7 1800.3
67 1 7 1 34.38 68.759 0.367 4.3 8 121.9 916.4
68 3 0 2 34.406 68.813 0.367 4.29 4 214.7 1418.7
69 2 4 2 34.486 68.973 0.368 4.27 8 19.7 23.7
70 3 1 2 34.732 69.463 0.37 4.21 8 89.1 479.2
71 3 5 1 34.772 69.545 0.37 4.2 8 26.5 42.4
72 2 7 0 34.865 69.731 0.371 4.18 4 60.0 107.6
73 4 2 1 35.114 70.229 0.373 4.12 8 30.2 53.8
74 0 8 0 35.638 71.276 0.378 4.0 2 92.9 123.5
75 3 2 2 35.699 71.399 0.379 3.98 8 109.6 686.2
76 3 6 0 35.753 71.506 0.379 3.97 4 101.4 292.6
77 4 4 0 36.41 72.819 0.385 3.83 4 9.3 2.4
78 1 8 0 36.643 73.287 0.387 3.79 4 135.9 501.1
79 4 3 1 36.714 73.428 0.388 3.77 8 100.3 544.6
80 0 6 2 36.86 73.719 0.389 3.75 4 147.6 585.1
81 3 3 2 37.289 74.578 0.393 3.67 8 14.5 11.0
82 2 5 2 37.366 74.732 0.394 3.65 8 170.9 1529.2
83 2 7 1 37.406 74.811 0.394 3.65 8 135.5 959.2
84 1 6 2 37.852 75.705 0.398 3.57 8 30.3 46.9
85 0 0 3 38.053 76.106 0.4 3.54 2 121.0 185.4
86 0 8 1 38.158 76.315 0.401 3.52 4 230.3 1337.0
87 3 6 1 38.27 76.54 0.402 3.5 8 39.1 76.5
88 4 4 1 38.911 77.822 0.408 3.4 8 24.1 28.4
89 1 0 3 39.035 78.071 0.409 3.38 4 136.0 448.4
90 1 8 1 39.139 78.279 0.41 3.37 8 13.7 9.1
91 4 5 0 39.234 78.469 0.411 3.36 4 127.0 387.9
92 0 2 3 39.299 78.598 0.411 3.35 4 214.6 1105.0
93 1 1 3 39.346 78.691 0.412 3.34 8 76.4 279.4
94 3 4 2 39.475 78.95 0.413 3.32 8 72.1 247.6
95 2 8 0 39.603 79.205 0.414 3.31 4 176.3 736.9
96 3 7 0 39.836 79.672 0.416 3.28 4 2.9 0.2
97 5 0 0 40.273 80.545 0.42 3.22 2 175.6 355.9
98 1 2 3 40.273 80.545 0.42 3.22 8 3.7 0.6
99 5 1 0 40.58 81.161 0.422 3.18 4 72.0 118.4
100 2 6 2 40.784 81.568 0.424 3.16 8 14.9 10.1
101 4 0 2 41.34 82.68 0.429 3.1 4 34.1 25.9
102 5 2 0 41.501 83.002 0.43 3.09 4 135.0 403.3
103 4 1 2 41.646 83.292 0.431 3.07 8 2.0 0.2
104 4 5 1 41.685 83.369 0.432 3.07 8 245.0 2639.4
105 1 3 3 41.807 83.614 0.433 3.06 8 127.3 709.7
106 1 7 2 41.871 83.742 0.433 3.05 8 142.5 887.3
107 1 9 0 41.922 83.845 0.434 3.05 4 12.4 3.3
108 2 0 3 41.946 83.891 0.434 3.04 4 187.9 769.8
109 2 8 1 42.048 84.096 0.435 3.03 8 87.8 335.2
110 3 5 2 42.24 84.48 0.436 3.02 8 135.3 791.3
111 2 1 3 42.251 84.502 0.436 3.02 8 3.7 0.6
112 3 7 1 42.279 84.557 0.437 3.01 8 114.9 570.3
113 4 2 2 42.563 85.125 0.439 2.99 8 5.5 1.3
114 4 6 0 42.614 85.227 0.439 2.98 4 20.4 8.9
115 5 0 1 42.71 85.421 0.44 2.98 4 162.0 559.7
116 0 4 3 42.982 85.964 0.443 2.96 4 16.9 6.1
117 5 1 1 43.015 86.03 0.443 2.95 8 36.6 56.7
118 5 3 0 43.028 86.056 0.443 2.95 4 9.1 1.8
119 2 2 3 43.166 86.332 0.444 2.94 8 62.6 165.1
120 5 2 1 43.928 87.856 0.45 2.89 8 143.8 856.7
121 1 4 3 43.941 87.882 0.45 2.89 8 64.4 171.8
122 4 3 2 44.085 88.17 0.452 2.88 8 210.0 1820.0
123 1 9 1 44.347 88.694 0.454 2.86 8 40.8 68.5
124 3 8 0 44.423 88.846 0.454 2.86 4 105.2 226.9
125 2 3 3 44.687 89.374 0.456 2.84 8 138.7 784.9
126 2 7 2 44.75 89.501 0.457 2.84 8 53.4 116.2
127 2 9 0 44.801 89.603 0.457 2.84 4 54.3 60.0
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 8.376 16.752 5.288 4135.0 21.4 21.6 5.6
2 1 1 0 8.534 17.067 5.19096 2992.5 15.5 15.6 5.6
3 1 2 0 11.231 22.462 3.95494 10228.1 53.0 53.3 5.6
4 0 0 1 11.857 23.713 3.749 5799.6 30.1 30.2 5.6
5 1 0 1 14.049 28.098 3.17309 5960.5 30.9 30.9 5.6
6 0 2 1 14.588 29.175 3.05837 19298.5 100.0 100.0 5.6
7 1 3 0 14.707 29.415 3.03401 14009.6 72.6 72.6 5.6
8 2 0 0 14.985 29.97 2.979 1259.0 6.5 6.5 5.6
9 2 1 0 15.583 31.166 2.86742 2141.9 11.1 11.1 5.6
10 0 4 0 16.938 33.875 2.644 1343.1 7.0 6.9 5.7
11 2 2 0 17.264 34.528 2.59548 5846.7 30.3 30.2 5.7
12 1 3 1 19.063 38.126 2.35844 7210.0 37.4 37.1 5.7
13 2 0 1 19.285 38.569 2.33233 5419.9 28.1 27.9 5.7
14 2 3 0 19.787 39.574 2.27539 882.1 4.6 4.5 5.7
15 0 4 1 20.885 41.77 2.1607 219.4 1.1 1.1 5.7
16 2 2 1 21.159 42.318 2.13398 1457.9 7.6 7.5 5.7
17 1 4 1 22.285 44.57 2.03125 1944.7 10.1 9.9 5.7
18 1 5 0 22.733 45.465 1.99331 3188.9 16.5 16.3 5.7
19 3 0 0 22.821 45.642 1.986 2756.4 14.3 14.1 5.7
20 3 1 0 23.243 46.486 1.95188 854.5 4.4 4.4 5.7
21 2 3 1 23.328 46.657 1.94516 4723.4 24.5 24.1 5.7
22 0 0 2 24.263 48.526 1.8745 3309.0 17.1 16.8 5.7
23 3 2 0 24.476 48.951 1.8592 1051.2 5.4 5.3 5.7
24 0 2 2 25.848 51.695 1.76678 568.6 2.9 2.9 5.8
25 0 6 0 25.912 51.825 1.76267 1133.0 5.9 5.7 5.8
26 1 5 1 25.955 51.909 1.76 5875.9 30.4 29.8 5.8
27 3 0 1 26.035 52.069 1.75496 1864.3 9.7 9.4 5.8
28 2 4 1 26.129 52.258 1.74907 1159.2 6.0 5.9 5.8
29 2 5 0 26.527 53.055 1.72467 2098.2 10.9 10.6 5.8
30 1 2 2 27.049 54.097 1.69387 1828.8 9.5 9.2 5.8
31 3 2 1 27.546 55.091 1.66563 3629.3 18.8 18.3 5.8
32 1 3 2 28.883 57.767 1.59469 3183.5 16.5 16.0 5.8
33 2 0 2 29.046 58.092 1.58654 732.7 3.8 3.7 5.8
34 3 3 1 29.36 58.72 1.57106 1848.6 9.6 9.3 5.8
35 2 1 2 29.402 58.805 1.56899 713.5 3.7 3.6 5.8
36 2 5 1 29.447 58.894 1.56682 913.9 4.7 4.6 5.8
37 1 6 1 29.993 59.986 1.54088 821.3 4.3 4.1 5.8
38 0 4 2 30.246 60.493 1.52918 639.9 3.3 3.2 5.8
39 2 2 2 30.457 60.914 1.51962 2339.3 12.1 11.7 5.8
40 1 7 0 31.733 63.467 1.4645 911.1 4.7 4.5 5.9
41 3 5 0 32.142 64.284 1.44784 1277.0 6.6 6.4 5.9
42 2 6 1 33.213 66.427 1.40624 775.0 4.0 3.8 5.9
43 4 3 0 34.153 68.306 1.37206 2851.7 14.8 14.1 5.9
44 1 5 2 34.339 68.677 1.36554 1800.3 9.3 8.9 5.9
45 3 0 2 34.406 68.813 1.36319 2335.1 12.1 11.5 5.9
46 3 1 2 34.732 69.463 1.352 479.2 2.5 2.4 5.9
47 3 2 2 35.699 71.399 1.32003 686.2 3.6 3.4 5.9
48 3 6 0 35.753 71.506 1.31831 292.6 1.5 1.4 5.9
49 1 8 0 36.643 73.287 1.29061 501.1 2.6 2.5 6.0
50 4 3 1 36.714 73.428 1.28848 544.6 2.8 2.7 6.0
51 0 6 2 36.86 73.719 1.28411 585.1 3.0 2.9 6.0
52 2 5 2 37.366 74.732 1.26919 1529.2 7.9 7.5 6.0
53 2 7 1 37.406 74.811 1.26805 959.2 5.0 4.7 6.0
54 0 8 1 38.158 76.315 1.24676 1337.0 6.9 6.5 6.0
55 1 0 3 39.035 78.071 1.22305 448.4 2.3 2.2 6.0
56 4 5 0 39.234 78.469 1.21784 387.9 2.0 1.9 6.0
57 0 2 3 39.299 78.598 1.21617 1105.0 5.7 5.4 6.0
58 1 1 3 39.346 78.691 1.21496 279.4 1.4 1.4 6.0
59 3 4 2 39.475 78.95 1.21163 247.6 1.3 1.2 6.0
60 2 8 0 39.603 79.205 1.20836 736.9 3.8 3.6 6.0
61 5 0 0 40.273 80.545 1.1916 356.5 1.8 1.7 6.1
62 5 2 0 41.501 83.002 1.16245 403.3 2.1 1.9 6.1
63 4 5 1 41.685 83.369 1.15826 2639.4 13.7 12.6 6.1
64 1 3 3 41.807 83.614 1.15549 709.7 3.7 3.4 6.1
65 1 7 2 41.871 83.742 1.15405 887.3 4.6 4.2 6.1
66 2 0 3 41.946 83.891 1.15238 773.2 4.0 3.7 6.1
67 2 8 1 42.048 84.096 1.1501 335.2 1.7 1.6 6.1
68 3 5 2 42.24 84.48 1.14584 791.9 4.1 3.8 6.1
69 3 7 1 42.279 84.557 1.145 570.3 3.0 2.7 6.1
70 5 0 1 42.71 85.421 1.13562 559.7 2.9 2.7 6.1
71 5 2 1 43.928 87.856 1.1103 1028.5 5.3 4.9 6.2
72 4 3 2 44.085 88.17 1.10716 1820.0 9.4 8.6 6.2
73 3 8 0 44.423 88.846 1.10048 226.9 1.2 1.1 6.2
74 2 3 3 44.687 89.374 1.09534 784.9 4.1 3.7 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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