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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EGLESTONITE
1
Hg(6)Cl(3)O(2)H
Cubic I a3d Z = 16
R =0.039 NR =185
16 .3 .1990
Ref.Str.:
K.Mereiter, J.Zemann (1976)
* Tschermaks Min. Petr. Mitt., 23, 105-115
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 16.036 alpha = 90.0
b = 16.036 beta = 90.0
c = 16.036 gamma = 90.0
Unit cell volume (cub. angs.) = 4123.71
Molar volume ( cub.cm/mol.) = 155.24
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.1721 0.0137 0.0091 0.0 Hg = 1.00
2 0.125 0.363 0.887 0.0 Cl = 1.00
3 0.0466 0.0466 0.0466 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.1721 0.0137 0.0091
2 2 0.125 0.363 0.887
3 3 0.0466 0.0466 0.0466
4 1 0.8279 0.9863 0.9909
5 2 0.875 0.637 0.113
6 3 0.9534 0.9534 0.9534
7 1 0.7363 0.4221 0.7591
8 1 0.3279 0.9863 0.5091
9 1 0.7637 0.5779 0.2591
10 2 0.387 0.375 0.637
11 2 0.375 0.637 0.387
12 2 0.113 0.625 0.137
13 3 0.7034 0.2966 0.7966
14 3 0.4534 0.9534 0.5466
15 3 0.7966 0.7034 0.2966
16 1 0.7637 0.0779 0.7409
17 1 0.6721 0.0137 0.4909
18 1 0.7363 0.9221 0.2409
19 2 0.113 0.125 0.863
20 2 0.625 0.363 0.613
21 2 0.387 0.875 0.363
22 3 0.7966 0.2034 0.7034
23 3 0.5466 0.0466 0.4534
24 3 0.7034 0.7966 0.2034
25 1 0.8279 0.0137 0.5091
26 2 0.875 0.363 0.387
27 3 0.9534 0.0466 0.5466
28 1 0.1721 0.9863 0.4909
29 2 0.125 0.637 0.613
30 3 0.0466 0.9534 0.4534
31 1 0.2637 0.4221 0.2591
32 1 0.6721 0.9863 0.0091
33 1 0.2363 0.5779 0.7591
34 2 0.613 0.375 0.137
35 2 0.625 0.637 0.887
36 2 0.887 0.625 0.637
37 3 0.2966 0.2966 0.2966
38 3 0.5466 0.9534 0.0466
39 3 0.2034 0.7034 0.7966
40 1 0.2363 0.0779 0.2409
41 1 0.3279 0.0137 0.9909
42 1 0.2637 0.9221 0.7409
43 2 0.887 0.125 0.363
44 2 0.375 0.363 0.113
45 2 0.613 0.875 0.863
46 3 0.2034 0.2034 0.2034
47 3 0.4534 0.0466 0.9534
48 3 0.2966 0.7966 0.7034
49 1 0.3279 0.4863 0.4909
50 2 0.375 0.137 0.613
51 3 0.4534 0.4534 0.4534
52 1 0.6721 0.5137 0.5091
53 2 0.625 0.863 0.387
54 3 0.5466 0.5466 0.5466
55 1 0.1721 0.5137 0.9909
56 2 0.125 0.863 0.113
57 3 0.0466 0.5466 0.9534
58 1 0.8279 0.4863 0.0091
59 2 0.875 0.137 0.887
60 3 0.9534 0.4534 0.0466
61 1 0.6721 0.4863 0.9909
62 2 0.625 0.137 0.113
63 3 0.5466 0.4534 0.9534
64 1 0.3279 0.5137 0.0091
65 2 0.375 0.863 0.887
66 3 0.4534 0.5466 0.0466
67 1 0.8279 0.5137 0.4909
68 2 0.875 0.863 0.613
69 3 0.9534 0.5466 0.4534
70 1 0.1721 0.4863 0.5091
71 2 0.125 0.137 0.387
72 3 0.0466 0.4534 0.5466
73 1 0.0137 0.0091 0.1721
74 1 0.0091 0.1721 0.0137
75 2 0.363 0.887 0.125
76 1 0.9863 0.9909 0.8279
77 1 0.9909 0.8279 0.9863
78 2 0.637 0.113 0.875
79 2 0.113 0.875 0.637
80 1 0.4221 0.7591 0.7363
81 1 0.7591 0.7363 0.4221
82 1 0.9863 0.5091 0.3279
83 1 0.5091 0.3279 0.9863
84 1 0.5779 0.2591 0.7637
85 1 0.2591 0.7637 0.5779
86 2 0.637 0.387 0.375
87 2 0.137 0.113 0.625
88 1 0.0779 0.7409 0.7637
89 1 0.7409 0.7637 0.0779
90 1 0.0137 0.4909 0.6721
91 1 0.4909 0.6721 0.0137
92 1 0.9221 0.2409 0.7363
93 1 0.2409 0.7363 0.9221
94 2 0.863 0.113 0.125
95 2 0.363 0.613 0.625
96 2 0.613 0.625 0.363
97 2 0.363 0.387 0.875
98 1 0.0137 0.5091 0.8279
99 1 0.5091 0.8279 0.0137
100 1 0.9863 0.4909 0.1721
101 1 0.4909 0.1721 0.9863
102 2 0.637 0.613 0.125
103 2 0.613 0.125 0.637
104 1 0.4221 0.2591 0.2637
105 1 0.2591 0.2637 0.4221
106 1 0.9863 0.0091 0.6721
107 1 0.0091 0.6721 0.9863
108 1 0.5779 0.7591 0.2363
109 1 0.7591 0.2363 0.5779
110 2 0.137 0.613 0.375
111 2 0.637 0.887 0.625
112 1 0.0779 0.2409 0.2363
113 1 0.2409 0.2363 0.0779
114 1 0.0137 0.9909 0.3279
115 1 0.9909 0.3279 0.0137
116 1 0.9221 0.7409 0.2637
117 1 0.7409 0.2637 0.9221
118 2 0.363 0.113 0.375
119 2 0.113 0.375 0.363
120 2 0.863 0.613 0.875
121 1 0.4863 0.4909 0.3279
122 1 0.4909 0.3279 0.4863
123 1 0.5137 0.5091 0.6721
124 1 0.5091 0.6721 0.5137
125 2 0.863 0.387 0.625
126 2 0.387 0.625 0.863
127 1 0.5137 0.9909 0.1721
128 1 0.9909 0.1721 0.5137
129 1 0.4863 0.0091 0.8279
130 1 0.0091 0.8279 0.4863
131 2 0.137 0.887 0.875
132 2 0.887 0.875 0.137
133 1 0.4863 0.9909 0.6721
134 1 0.9909 0.6721 0.4863
135 1 0.5137 0.0091 0.3279
136 1 0.0091 0.3279 0.5137
137 2 0.863 0.887 0.375
138 2 0.887 0.375 0.863
139 1 0.5137 0.4909 0.8279
140 1 0.4909 0.8279 0.5137
141 1 0.4863 0.5091 0.1721
142 1 0.5091 0.1721 0.4863
143 2 0.137 0.387 0.125
144 2 0.387 0.125 0.137
145 1 0.2637 0.0779 0.7591
146 1 0.2363 0.9221 0.2591
147 3 0.2966 0.2034 0.7966
148 3 0.2034 0.7966 0.2966
149 1 0.2363 0.4221 0.7409
150 1 0.2637 0.5779 0.2409
151 3 0.2034 0.2966 0.7034
152 3 0.2966 0.7034 0.2034
153 1 0.7363 0.0779 0.2591
154 1 0.7637 0.9221 0.7591
155 3 0.7034 0.2034 0.2966
156 3 0.7966 0.7966 0.7966
157 1 0.7637 0.4221 0.2409
158 1 0.7363 0.5779 0.7409
159 3 0.7966 0.2966 0.2034
160 3 0.7034 0.7034 0.7034
161 1 0.5779 0.7409 0.7363
162 1 0.2409 0.7637 0.4221
163 1 0.4221 0.2409 0.7637
164 1 0.7409 0.7363 0.5779
165 1 0.9221 0.7591 0.7637
166 1 0.2591 0.7363 0.0779
167 1 0.0779 0.2591 0.7363
168 1 0.7591 0.7637 0.9221
169 1 0.5779 0.2409 0.2637
170 1 0.7409 0.2363 0.4221
171 1 0.4221 0.7409 0.2363
172 1 0.2409 0.2637 0.5779
173 1 0.9221 0.2591 0.2363
174 1 0.7591 0.2637 0.0779
175 1 0.0779 0.7591 0.2637
176 1 0.2591 0.2363 0.9221
X-ray density (g/cm cub.) = 8.64
MU (1/cm) = 2532.51 Mass attenuation coefficient (cm**2/g) = 293.016
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Hg 3.516 4
2.1657 3
3.094 2
3.0309 2
3.0115 2
2 Cl 4.344 8
3.8407 2
3.3738 3
4.0279 3
3.8407 2
3.8407 2
3.8407 2
4.0279 3
3.3738 3
3 O 3.804 4
2.5886 3
3.3738 2
3.3738 2
3.3738 2
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 1 2 7.853 15.706 0.076 104.19 24 378.6 2107.9
2 2 2 0 9.077 18.154 0.088 77.42 12 149.0 121.2
3 3 2 1 12.046 24.093 0.117 43.04 48 104.9 133.7
4 4 0 0 12.892 25.784 0.125 37.32 6 3066.4 12380.8
5 4 2 0 14.445 28.89 0.139 29.32 24 44.7 8.3
6 3 3 2 15.166 30.333 0.146 26.41 24 272.4 276.6
7 2 2 4 15.858 31.716 0.153 24.0 24 3225.4 35234.5
8 4 3 1 16.524 33.048 0.159 21.95 48 162.7 164.0
9 5 2 1 17.789 35.578 0.171 18.7 48 601.0 1906.0
10 4 4 0 18.393 36.786 0.176 17.37 12 1038.1 1321.4
11 1 1 6 20.111 40.222 0.192 14.26 24 1167.5 2743.2
12 5 3 2 20.111 40.222 0.192 14.26 48 193.6 150.8
13 6 2 0 20.657 41.314 0.197 13.43 24 2954.7 16550.6
14 5 4 1 21.191 42.383 0.202 12.69 48 705.0 1780.0
15 6 3 1 22.229 44.458 0.211 11.39 48 318.9 327.0
16 4 4 4 22.733 45.467 0.216 10.83 8 2711.2 3745.4
17 5 4 3 23.229 46.459 0.22 10.32 48 746.9 1624.1
18 6 4 0 23.717 47.434 0.225 9.84 24 100.7 14.1
19 3 3 6 24.198 48.395 0.229 9.4 24 126.3 21.2
20 5 5 2 24.198 48.395 0.229 9.4 24 54.1 3.9
21 7 2 1 24.198 48.395 0.229 9.4 48 411.2 448.8
22 6 4 2 24.671 49.342 0.233 9.0 48 200.0 101.6
23 6 5 1 26.053 52.105 0.246 7.95 48 133.8 40.1
24 7 3 2 26.053 52.105 0.246 7.95 48 590.2 781.4
25 8 0 0 26.502 53.004 0.249 7.64 6 2299.2 1425.8
26 7 4 1 26.946 53.891 0.253 7.36 48 298.2 184.7
27 8 2 0 27.384 54.769 0.257 7.09 24 187.9 35.4
28 6 5 3 27.819 55.637 0.261 6.85 48 363.9 255.9
29 2 2 8 28.248 56.497 0.265 6.61 24 3335.7 10383.2
30 6 6 0 28.248 56.497 0.265 6.61 12 5188.4 12560.0
31 7 4 3 28.674 57.348 0.268 6.39 48 59.3 6.3
32 8 3 1 28.674 57.348 0.268 6.39 48 694.4 869.9
33 7 5 2 29.513 59.026 0.275 5.99 48 356.5 214.9
34 8 4 0 29.927 59.854 0.279 5.81 24 846.2 586.7
35 8 4 2 30.745 61.49 0.286 5.47 48 21.4 0.7
36 5 5 6 31.149 62.298 0.289 5.31 24 261.5 51.3
37 7 6 1 31.149 62.298 0.289 5.31 48 280.6 118.0
38 9 2 1 31.149 62.298 0.289 5.31 48 362.8 197.3
39 6 6 4 31.55 63.101 0.292 5.16 24 2729.7 5429.9
40 7 5 4 31.949 63.897 0.296 5.02 48 351.5 175.2
41 8 5 1 31.949 63.897 0.296 5.02 48 743.6 784.1
42 7 6 3 32.737 65.475 0.302 4.77 48 310.6 129.8
43 9 3 2 32.737 65.475 0.302 4.77 48 382.2 196.5
44 4 4 8 33.128 66.256 0.305 4.65 24 2044.0 2739.6
45 8 5 3 33.516 67.033 0.309 4.53 48 282.8 102.3
46 9 4 1 33.516 67.033 0.309 4.53 48 617.6 488.0
47 8 6 0 33.903 67.805 0.312 4.43 24 126.4 10.0
48 1 1 10 34.287 68.573 0.315 4.32 24 1153.4 811.7
49 7 7 2 34.287 68.573 0.315 4.32 24 710.2 307.7
50 8 6 2 34.669 69.337 0.318 4.23 48 453.4 245.2
51 10 2 0 34.669 69.337 0.318 4.23 24 152.4 13.8
52 9 4 3 35.049 70.097 0.321 4.13 48 848.3 839.5
53 7 6 5 35.804 71.607 0.327 3.96 48 934.7 977.0
54 9 5 2 35.804 71.607 0.327 3.96 48 515.6 297.3
55 10 3 1 35.804 71.607 0.327 3.96 48 697.5 544.0
56 8 7 1 36.552 73.104 0.333 3.81 48 1500.9 2420.2
57 8 6 4 36.924 73.847 0.336 3.73 48 119.8 15.1
58 10 4 0 36.924 73.847 0.336 3.73 24 209.3 23.1
59 3 3 10 37.294 74.588 0.339 3.67 24 703.6 256.1
60 9 6 1 37.294 74.588 0.339 3.67 48 548.6 311.5
61 10 4 2 37.663 75.327 0.342 3.6 48 1574.6 2520.0
62 8 7 3 38.031 76.062 0.344 3.54 48 519.2 269.3
63 9 5 4 38.031 76.062 0.344 3.54 48 134.4 18.0
64 9 6 3 38.764 77.527 0.35 3.42 48 235.8 53.7
65 10 5 1 38.764 77.527 0.35 3.42 48 22.2 0.5
66 11 2 1 38.764 77.527 0.35 3.42 48 268.8 69.8
67 8 8 0 39.128 78.257 0.353 3.37 12 525.8 65.8
68 7 7 6 40.217 80.433 0.361 3.23 24 1034.2 487.3
69 9 7 2 40.217 80.433 0.361 3.23 48 91.1 7.6
70 10 5 3 40.217 80.433 0.361 3.23 48 880.6 706.6
71 11 3 2 40.217 80.433 0.361 3.23 48 233.2 49.5
72 6 6 8 40.578 81.156 0.364 3.19 24 1558.2 1091.5
73 10 6 0 40.578 81.156 0.364 3.19 24 2269.8 2316.1
74 8 7 5 40.938 81.877 0.366 3.14 48 622.6 344.0
75 11 4 1 40.938 81.877 0.366 3.14 48 386.3 132.4
76 10 6 2 41.298 82.596 0.369 3.11 48 225.2 44.5
77 9 6 5 41.657 83.315 0.372 3.07 48 488.5 206.8
78 8 8 4 42.016 84.032 0.374 3.04 24 2755.3 3253.8
79 12 0 0 42.016 84.032 0.374 3.04 6 3478.9 1296.8
80 9 7 4 42.374 84.749 0.377 3.0 48 527.5 236.0
81 9 8 1 42.374 84.749 0.377 3.0 48 122.6 12.8
82 11 4 3 42.374 84.749 0.377 3.0 48 720.9 440.9
83 12 2 0 42.732 85.464 0.379 2.98 24 348.1 50.9
84 5 5 10 43.09 86.179 0.382 2.95 24 1266.3 667.0
85 10 7 1 43.09 86.179 0.382 2.95 48 86.0 6.2
86 11 5 2 43.09 86.179 0.382 2.95 48 346.8 100.0
87 2 2 12 43.447 86.894 0.384 2.92 24 265.8 29.1
88 10 6 4 43.447 86.894 0.384 2.92 48 466.9 179.7
89 9 8 3 43.804 87.607 0.387 2.9 48 248.3 50.4
90 12 3 1 43.804 87.607 0.387 2.9 48 668.3 365.2
91 10 7 3 44.517 89.034 0.392 2.85 48 54.3 2.4
92 11 6 1 44.517 89.034 0.392 2.85 48 395.9 126.2
93 12 4 0 44.874 89.747 0.394 2.83 24 2396.4 2297.6
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 1 2 7.853 15.706 6.54667 2107.9 6.0 6.1 5.6
2 4 0 0 12.892 25.784 4.009 12380.8 35.1 35.3 5.6
3 2 2 4 15.858 31.716 3.27333 35234.5 100.0 100.0 5.6
4 5 2 1 17.789 35.578 2.92776 1906.0 5.4 5.4 5.7
5 4 4 0 18.393 36.786 2.83479 1321.4 3.8 3.7 5.7
6 1 1 6 20.111 40.222 2.60138 2894.0 8.2 8.1 5.7
7 6 2 0 20.657 41.314 2.53551 16550.6 47.0 46.6 5.7
8 5 4 1 21.191 42.383 2.47441 1780.0 5.1 5.0 5.7
9 4 4 4 22.733 45.467 2.3146 3745.4 10.6 10.5 5.7
10 5 4 3 23.229 46.459 2.26783 1624.1 4.6 4.5 5.7
11 7 2 1 24.198 48.395 2.18222 473.9 1.3 1.3 5.7
12 7 3 2 26.053 52.105 2.03657 821.5 2.3 2.3 5.8
13 8 0 0 26.502 53.004 2.0045 1425.8 4.0 4.0 5.8
14 6 6 0 28.248 56.497 1.88986 22943.2 65.1 63.4 5.8
15 8 3 1 28.674 57.348 1.86415 876.2 2.5 2.4 5.8
16 8 4 0 29.927 59.854 1.79288 586.7 1.7 1.6 5.8
17 9 2 1 31.149 62.298 1.72921 366.5 1.0 1.0 5.8
18 6 6 4 31.55 63.101 1.70944 5429.9 15.4 14.9 5.9
19 8 5 1 31.949 63.897 1.69034 959.3 2.7 2.6 5.9
20 4 4 8 33.128 66.256 1.63667 2739.6 7.8 7.5 5.9
21 9 4 1 33.516 67.033 1.61988 590.3 1.7 1.6 5.9
22 1 1 10 34.287 68.573 1.5878 1119.4 3.2 3.0 5.9
23 9 4 3 35.049 70.097 1.55755 839.5 2.4 2.3 5.9
24 7 6 5 35.804 71.607 1.52897 1818.3 5.2 4.9 5.9
25 8 7 1 36.552 73.104 1.50191 2420.2 6.9 6.5 6.0
26 9 6 1 37.294 74.588 1.47623 567.6 1.6 1.5 6.0
27 10 4 2 37.663 75.327 1.46388 2520.0 7.2 6.7 6.0
28 10 5 3 40.217 80.433 1.3853 1251.0 3.6 3.3 6.0
29 10 6 0 40.578 81.156 1.37508 3407.6 9.7 9.0 6.1
30 8 7 5 40.938 81.877 1.36507 476.5 1.4 1.3 6.1
31 8 8 4 42.016 84.032 1.33633 4550.6 12.9 11.9 6.1
32 11 4 3 42.374 84.749 1.32715 689.7 2.0 1.8 6.1
33 5 5 10 43.09 86.179 1.30933 773.2 2.2 2.0 6.1
34 12 3 1 43.804 87.607 1.29222 415.6 1.2 1.1 6.2
35 12 4 0 44.874 89.747 1.26776 2297.6 6.5 5.9 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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