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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LAFFITTITE
2
AgHgAsS(3)
Monoclinic * Aa Z = 4
*Aa
22 .12 .11
Ref.Str.:
Pervukhina N.V., Borisov S.V., Magarill S.A., Vasil'ev V.I.,
Kuratieva N.V. (2010) * J. Struct. Chem., 51, 683-688
R: from Chauvai, Kyrgyzstan.
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.756 alpha = 90.0
b = 11.334 beta = 115.23
c = 6.665 gamma = 90.0
Unit cell volume (cub. angs.) = 529.99
Molar volume ( cub.cm/mol.) = 79.81
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.25 0.0213 0.0 0.0 Ag = 1.00
2 0.7897 0.3168 0.0313 0.0 Hg = 1.00
3 0.2871 0.3517 0.0218 0.0 As = 0.93, Sb = 0.07
4 0.4217 0.0089 0.4328 0.0 S = 1.00
5 0.9846 0.2857 0.4703 0.0 S = 1.00
6 0.4377 0.3711 0.3964 0.0 S = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.25 0.0213 0.0
2 2 0.7897 0.3168 0.0313
3 3 0.2871 0.3517 0.0218
4 4 0.4217 0.0089 0.4328
5 5 0.9846 0.2857 0.4703
6 6 0.4377 0.3711 0.3964
7 1 0.75 0.4787 0.5
8 2 0.2897 0.1832 0.5313
9 3 0.7871 0.1483 0.5218
10 4 0.9217 0.4911 0.9328
11 5 0.4846 0.2143 0.9703
12 6 0.9377 0.1289 0.8964
13 1 0.75 0.9787 0.0
14 2 0.2897 0.6832 0.0313
15 3 0.7871 0.6483 0.0218
16 4 0.9217 0.9911 0.4328
17 5 0.4846 0.7143 0.4703
18 6 0.9377 0.6289 0.3964
19 1 0.25 0.5213 0.5
20 2 0.7897 0.8168 0.5313
21 3 0.2871 0.8517 0.5218
22 4 0.4217 0.5089 0.9328
23 5 0.9846 0.7857 0.9703
24 6 0.4377 0.8711 0.8964
X-ray density (g/cm cub.) = 6.05
MU (1/cm) = 1535.734 Mass attenuation coefficient (cm**2/g) = 253.848
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ag 3.54 5
2.6151 4
2.9054 5
2.5308 6
3.3257 5
2.5202 6
2 Hg 3.528 5
2.6832 5
2.4404 4
2.5088 5
2.7461 6
3.4236 4
3 As ,Sb 3.264 4
2.2716 6
3.0737 4
2.3101 5
2.2683 4
4 S 4.368 11
4.1173 6
4.1233 5
4.0549 5
4.1074 6
4.157 6
3.8832 4
3.8832 4
3.3683 5
4.2994 5
3.4169 6
3.9515 6
5 S 4.368 11
3.8736 6
4.1702 6
4.0549 4
4.1233 4
3.9725 5
3.9725 5
3.4981 6
4.0909 6
3.3683 4
3.9183 6
4.2994 4
6 S 4.368 10
4.1173 4
4.1702 5
3.8736 5
4.157 4
4.1074 4
4.0909 5
3.4981 5
3.9183 5
3.9515 4
3.4169 4
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 0 2 0 9.081 18.163 0.088 77.35 2 68.1 255.7
2 0 1 1 9.674 19.348 0.094 67.9 4 48.4 226.6
3 1 1 -1 9.696 19.392 0.094 67.59 4 148.0 2107.9
4 1 2 0 11.706 23.413 0.113 45.7 4 131.0 1115.9
5 1 1 1 14.253 28.506 0.138 30.16 4 158.8 1082.6
6 2 1 -1 14.299 28.598 0.138 29.96 4 83.5 297.6
7 2 0 0 14.772 29.545 0.143 27.95 2 500.2 4978.6
8 0 3 1 16.224 32.449 0.156 22.84 4 437.6 6229.9
9 1 3 -1 16.238 32.476 0.156 22.8 4 213.8 1484.3
10 0 0 2 17.261 34.521 0.166 19.97 2 624.6 5546.1
11 2 0 -2 17.312 34.624 0.166 19.84 2 418.7 2476.8
12 2 2 0 17.45 34.901 0.168 19.5 4 78.9 173.0
13 1 2 -2 18.142 36.284 0.174 17.91 4 172.9 762.5
14 0 4 0 18.401 36.803 0.176 17.36 2 40.3 20.1
15 1 3 1 19.41 38.82 0.186 15.43 4 130.8 376.0
16 2 3 -1 19.445 38.89 0.186 15.37 4 601.6 7918.9
17 0 2 2 19.639 39.277 0.188 15.03 4 113.4 275.5
18 2 2 -2 19.685 39.369 0.188 14.95 4 68.3 99.5
19 1 4 0 19.904 39.808 0.19 14.59 4 145.1 437.2
20 2 1 1 20.749 41.497 0.198 13.3 4 118.2 264.7
21 3 1 -1 20.804 41.607 0.199 13.22 4 142.5 382.1
22 1 2 2 23.692 47.384 0.225 9.86 4 121.0 205.6
23 3 2 -2 23.771 47.543 0.225 9.79 4 133.0 246.8
24 2 4 0 23.941 47.881 0.227 9.63 4 43.4 25.9
25 3 2 0 24.441 48.882 0.231 9.19 4 149.1 290.9
26 1 4 -2 24.479 48.958 0.232 9.16 4 124.5 202.1
27 1 1 -3 24.517 49.034 0.232 9.13 4 148.2 285.5
28 2 1 -3 24.546 49.092 0.232 9.1 4 12.6 2.1
29 2 3 1 24.754 49.508 0.234 8.93 4 458.9 2677.8
30 3 3 -1 24.802 49.604 0.234 8.89 4 213.4 576.7
31 0 5 1 24.933 49.866 0.236 8.78 4 123.5 190.9
32 1 5 -1 24.943 49.885 0.236 8.78 4 112.3 157.6
33 0 4 2 25.673 51.346 0.242 8.22 4 63.3 46.9
34 2 4 -2 25.71 51.421 0.243 8.19 4 17.9 3.7
35 0 1 3 26.873 53.747 0.253 7.41 4 76.2 61.2
36 3 1 -3 26.955 53.909 0.253 7.35 4 145.6 222.2
37 1 5 1 27.281 54.562 0.256 7.16 4 138.3 195.0
38 2 5 -1 27.308 54.616 0.256 7.14 4 114.5 133.2
39 2 0 2 27.803 55.606 0.261 6.85 2 511.4 1276.6
40 4 0 -2 27.909 55.818 0.262 6.8 2 541.5 1418.7
41 1 3 -3 28.112 56.223 0.263 6.68 4 212.9 431.3
42 2 3 -3 28.138 56.276 0.264 6.67 4 530.1 2669.2
43 3 1 1 28.172 56.344 0.264 6.65 4 175.7 292.5
44 4 1 -1 28.234 56.467 0.264 6.62 4 110.7 115.5
45 0 6 0 28.262 56.525 0.265 6.6 2 409.5 788.5
46 1 4 2 29.078 58.156 0.272 6.19 4 168.9 251.6
47 3 4 -2 29.147 58.293 0.272 6.16 4 128.3 144.5
48 1 6 0 29.365 58.73 0.274 6.06 4 348.8 1049.3
49 2 2 2 29.499 58.999 0.275 6.0 4 138.4 163.6
50 4 2 -2 29.602 59.203 0.276 5.95 4 152.1 195.9
51 3 4 0 29.73 59.46 0.277 5.89 4 129.7 141.1
52 0 3 3 30.274 60.547 0.282 5.66 4 450.7 1636.3
53 3 3 -3 30.349 60.698 0.282 5.63 4 153.0 187.6
54 4 0 0 30.661 61.322 0.285 5.5 2 396.7 616.1
55 1 1 3 31.239 62.478 0.29 5.28 4 99.5 74.5
56 4 1 -3 31.362 62.724 0.291 5.23 4 33.8 8.5
57 3 3 1 31.482 62.964 0.292 5.19 4 188.8 263.4
58 4 3 -1 31.539 63.079 0.292 5.17 4 422.6 1313.9
59 2 5 1 31.627 63.254 0.293 5.14 4 192.0 269.6
60 3 5 -1 31.668 63.335 0.293 5.12 4 100.0 73.0
61 4 2 0 32.264 64.529 0.298 4.92 4 177.9 221.7
62 2 0 -4 32.467 64.934 0.3 4.85 2 433.5 649.0
63 2 6 0 32.534 65.068 0.301 4.83 4 348.9 837.2
64 1 6 -2 32.976 65.953 0.304 4.69 4 253.2 428.2
65 0 6 2 33.973 67.945 0.312 4.41 4 357.4 801.3
66 2 6 -2 34.004 68.008 0.313 4.4 4 322.2 650.0
67 2 2 -4 34.024 68.048 0.313 4.39 4 70.6 31.2
68 2 4 2 34.278 68.557 0.315 4.33 4 58.0 20.7
69 4 4 -2 34.372 68.745 0.316 4.3 4 88.9 48.4
70 1 3 3 34.375 68.75 0.316 4.3 4 108.0 71.4
71 4 3 -3 34.492 68.984 0.317 4.27 4 354.2 762.6
72 1 5 -3 34.552 69.105 0.317 4.25 4 73.5 32.7
73 2 5 -3 34.576 69.152 0.317 4.25 4 95.2 54.9
74 0 7 1 34.89 69.78 0.32 4.17 4 8.6 0.4
75 1 7 -1 34.898 69.796 0.32 4.17 4 113.0 75.8
76 1 2 -4 34.99 69.98 0.321 4.15 4 118.1 82.4
77 3 2 -4 35.052 70.104 0.321 4.13 4 99.2 57.9
78 0 0 4 36.401 72.802 0.332 3.84 2 380.7 395.9
79 4 1 1 36.439 72.879 0.332 3.83 4 155.9 132.6
80 0 5 3 36.499 72.998 0.332 3.82 4 85.3 39.5
81 5 1 -1 36.508 73.016 0.333 3.81 4 116.2 73.3
82 4 0 -4 36.523 73.047 0.333 3.81 2 528.1 756.9
83 3 5 -3 36.568 73.135 0.333 3.8 4 133.5 96.5
84 3 2 2 36.631 73.261 0.334 3.79 4 81.1 35.5
85 5 2 -2 36.752 73.505 0.334 3.77 4 90.7 44.1
86 1 7 1 36.844 73.688 0.335 3.75 4 117.6 73.9
87 4 4 0 36.852 73.705 0.335 3.75 4 101.3 54.8
88 2 7 -1 36.867 73.734 0.335 3.75 4 73.1 28.5
89 1 6 2 36.915 73.83 0.336 3.74 4 334.7 596.1
90 3 6 -2 36.976 73.952 0.336 3.72 4 266.8 377.6
91 2 1 3 37.233 74.466 0.338 3.68 4 141.2 104.4
92 5 1 -3 37.392 74.784 0.339 3.65 4 124.1 80.0
93 3 6 0 37.494 74.989 0.34 3.63 4 195.6 197.8
94 3 5 1 37.606 75.212 0.341 3.61 4 61.9 19.7
95 4 5 -1 37.659 75.317 0.342 3.6 4 98.4 49.6
96 0 2 4 37.884 75.768 0.343 3.56 4 138.5 97.4
97 4 2 -4 38.004 76.009 0.344 3.54 4 82.6 34.4
98 2 4 -4 38.517 77.035 0.348 3.46 4 46.5 10.7
99 0 8 0 39.15 78.299 0.353 3.37 2 74.0 13.1
100 4 3 1 39.385 78.77 0.355 3.34 4 410.0 798.4
101 1 4 -4 39.44 78.879 0.355 3.33 4 112.5 59.9
102 5 3 -1 39.452 78.904 0.355 3.33 4 84.8 34.0
103 3 4 -4 39.499 78.998 0.356 3.32 4 125.9 74.9
104 1 8 0 40.097 80.195 0.36 3.24 4 79.8 29.4
105 2 3 3 40.159 80.319 0.361 3.23 4 306.8 433.7
106 1 5 3 40.305 80.611 0.362 3.22 4 100.8 46.5
107 5 3 -3 40.315 80.63 0.362 3.22 4 119.0 64.9
108 4 5 -3 40.416 80.832 0.362 3.2 4 110.3 55.5
109 2 7 1 40.655 81.31 0.364 3.18 4 74.9 25.4
110 3 7 -1 40.692 81.384 0.364 3.17 4 134.7 81.9
111 3 4 2 41.018 82.037 0.367 3.14 4 133.7 79.9
112 5 2 0 41.049 82.097 0.367 3.13 4 107.1 51.2
113 5 4 -2 41.136 82.272 0.368 3.12 4 160.1 114.1
114 2 6 2 41.656 83.312 0.372 3.07 4 334.9 490.5
115 4 6 -2 41.744 83.489 0.372 3.06 4 311.5 423.2
116 0 4 4 42.235 84.47 0.376 3.02 4 102.0 44.7
117 4 4 -4 42.352 84.704 0.377 3.01 4 74.4 23.7
118 1 2 4 42.581 85.163 0.378 2.99 4 138.3 81.3
119 2 1 -5 42.719 85.439 0.379 2.98 4 63.9 17.3
120 3 1 -5 42.756 85.512 0.379 2.97 4 114.4 55.4
121 5 2 -4 42.757 85.514 0.379 2.97 4 129.3 70.8
122 2 8 0 42.913 85.827 0.381 2.96 4 141.3 84.2
123 1 8 -2 43.317 86.634 0.383 2.93 4 80.9 27.3
124 1 7 -3 43.346 86.692 0.384 2.93 4 115.7 55.8
125 2 7 -3 43.368 86.735 0.384 2.93 4 78.9 25.9
126 4 0 2 43.688 87.376 0.386 2.9 2 289.0 172.7
127 6 0 -2 43.834 87.668 0.387 2.89 2 394.7 321.0
128 4 6 0 44.099 88.197 0.389 2.88 4 257.1 270.9
129 0 8 2 44.234 88.469 0.39 2.87 4 150.3 92.3
130 2 8 -2 44.264 88.527 0.39 2.87 4 174.7 124.6
131 1 1 -5 44.548 89.096 0.392 2.85 4 169.1 116.1
132 4 1 -5 44.657 89.315 0.393 2.85 4 52.9 11.4
133 3 1 3 44.756 89.512 0.394 2.84 4 177.9 128.1
134 6 1 -3 44.953 89.906 0.395 2.83 4 132.8 71.1
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 0 2 0 9.081 18.163 5.667 255.7 3.2 3.3 5.6
2 1 1 -1 9.696 19.392 5.31085 2334.5 29.5 30.0 5.6
3 1 2 0 11.706 23.413 4.40851 1115.9 14.1 14.3 5.6
4 1 1 1 14.253 28.506 3.63295 1082.6 13.7 13.8 5.6
5 2 1 -1 14.299 28.598 3.62155 297.6 3.8 3.8 5.6
6 2 0 0 14.772 29.545 3.50797 4978.6 62.9 63.4 5.6
7 0 3 1 16.224 32.449 3.20138 7714.2 97.4 98.0 5.6
8 0 0 2 17.261 34.521 3.01452 5546.1 70.0 70.3 5.7
9 2 0 -2 17.312 34.624 3.00583 2476.8 31.3 31.4 5.7
10 2 2 0 17.45 34.901 2.98274 173.0 2.2 2.2 5.7
11 1 2 -2 18.142 36.284 2.87261 762.5 9.6 9.7 5.7
12 1 3 1 19.41 38.82 2.69148 376.0 4.7 4.7 5.7
13 2 3 -1 19.445 38.89 2.68684 7918.9 100.0 100.0 5.7
14 0 2 2 19.639 39.277 2.6614 275.5 3.5 3.5 5.7
15 2 2 -2 19.685 39.369 2.65542 99.5 1.3 1.3 5.7
16 1 4 0 19.904 39.808 2.62732 437.2 5.5 5.5 5.7
17 2 1 1 20.749 41.497 2.52481 264.7 3.3 3.3 5.7
18 3 1 -1 20.804 41.607 2.51843 382.1 4.8 4.8 5.7
19 1 2 2 23.692 47.384 2.22602 205.6 2.6 2.6 5.7
20 3 2 -2 23.771 47.543 2.21903 246.8 3.1 3.1 5.7
21 3 2 0 24.441 48.882 2.1618 290.9 3.7 3.6 5.7
22 1 4 -2 24.479 48.958 2.15867 202.1 2.6 2.5 5.7
23 1 1 -3 24.517 49.034 2.15551 285.5 3.6 3.6 5.7
24 2 3 1 24.754 49.508 2.13615 2677.8 33.8 33.4 5.7
25 3 3 -1 24.802 49.604 2.13228 576.7 7.3 7.2 5.7
26 0 5 1 24.933 49.866 2.12179 348.5 4.4 4.3 5.7
27 3 1 -3 26.955 53.909 1.97328 222.2 2.8 2.8 5.8
28 1 5 1 27.281 54.562 1.95144 328.2 4.1 4.1 5.8
29 2 0 2 27.803 55.606 1.91766 1276.6 16.1 15.8 5.8
30 4 0 -2 27.909 55.818 1.91095 1418.7 17.9 17.6 5.8
31 2 3 -3 28.138 56.276 1.89667 3100.5 39.2 38.4 5.8
32 3 1 1 28.172 56.344 1.89455 292.5 3.7 3.6 5.8
33 0 6 0 28.262 56.525 1.889 904.0 11.4 11.2 5.8
34 1 4 2 29.078 58.156 1.84045 251.6 3.2 3.1 5.8
35 3 4 -2 29.147 58.293 1.83649 144.5 1.8 1.8 5.8
36 1 6 0 29.365 58.73 1.82404 1049.3 13.3 12.9 5.8
37 2 2 2 29.499 58.999 1.81647 163.6 2.1 2.0 5.8
38 4 2 -2 29.602 59.203 1.81078 195.9 2.5 2.4 5.8
39 3 4 0 29.73 59.46 1.80365 141.1 1.8 1.7 5.8
40 0 3 3 30.274 60.547 1.77427 1636.3 20.7 20.1 5.8
41 3 3 -3 30.349 60.698 1.77028 187.6 2.4 2.3 5.8
42 4 0 0 30.661 61.322 1.75398 616.1 7.8 7.6 5.8
43 3 3 1 31.482 62.964 1.71277 263.4 3.3 3.2 5.9
44 4 3 -1 31.539 63.079 1.70998 1313.9 16.6 16.1 5.9
45 2 5 1 31.627 63.254 1.70573 269.6 3.4 3.3 5.9
46 4 2 0 32.264 64.529 1.67556 221.7 2.8 2.7 5.9
47 2 0 -4 32.467 64.934 1.66624 649.0 8.2 7.9 5.9
48 2 6 0 32.534 65.068 1.66319 837.2 10.6 10.2 5.9
49 1 6 -2 32.976 65.953 1.64335 428.2 5.4 5.2 5.9
50 0 6 2 33.973 67.945 1.60069 801.3 10.1 9.7 5.9
51 2 6 -2 34.004 68.008 1.59939 681.2 8.6 8.3 5.9
52 1 3 3 34.375 68.75 1.58422 119.8 1.5 1.5 5.9
53 4 3 -3 34.492 68.984 1.5795 762.6 9.6 9.3 5.9
54 2 5 -3 34.576 69.152 1.57615 87.6 1.1 1.1 5.9
55 1 2 -4 34.99 69.98 1.55983 82.4 1.0 1.0 5.9
56 0 0 4 36.401 72.802 1.50726 395.9 5.0 4.8 6.0
57 4 1 1 36.439 72.879 1.5059 132.6 1.7 1.6 6.0
58 4 0 -4 36.523 73.047 1.50292 869.7 11.0 10.5 6.0
59 3 5 -3 36.568 73.135 1.50135 96.5 1.2 1.2 6.0
60 1 7 1 36.844 73.688 1.49166 157.2 2.0 1.9 6.0
61 1 6 2 36.915 73.83 1.4892 596.1 7.5 7.2 6.0
62 3 6 -2 36.976 73.952 1.4871 377.6 4.8 4.5 6.0
63 2 1 3 37.233 74.466 1.47831 104.4 1.3 1.3 6.0
64 5 1 -3 37.392 74.784 1.47294 80.0 1.0 1.0 6.0
65 3 6 0 37.494 74.989 1.4695 197.8 2.5 2.4 6.0
66 0 2 4 37.884 75.768 1.45662 97.4 1.2 1.2 6.0
67 4 3 1 39.385 78.77 1.40964 798.4 10.1 9.5 6.0
68 1 4 -4 39.44 78.879 1.40801 94.0 1.2 1.1 6.0
69 2 3 3 40.159 80.319 1.38694 433.7 5.5 5.1 6.0
70 5 3 -3 40.315 80.63 1.3825 111.4 1.4 1.3 6.1
71 3 7 -1 40.692 81.384 1.37189 81.9 1.0 1.0 6.1
72 3 4 2 41.018 82.037 1.36288 131.0 1.7 1.5 6.1
73 5 4 -2 41.136 82.272 1.35967 114.1 1.4 1.3 6.1
74 2 6 2 41.656 83.312 1.34574 490.5 6.2 5.8 6.1
75 4 6 -2 41.744 83.489 1.34342 423.2 5.3 5.0 6.1
76 1 2 4 42.581 85.163 1.32192 81.3 1.0 1.0 6.1
77 5 2 -4 42.757 85.514 1.31753 126.2 1.6 1.5 6.1
78 2 8 0 42.913 85.827 1.31366 84.2 1.1 1.0 6.1
79 1 7 -3 43.346 86.692 1.30312 109.0 1.4 1.3 6.1
80 4 0 2 43.688 87.376 1.29495 172.7 2.2 2.0 6.2
81 6 0 -2 43.834 87.668 1.2915 321.0 4.1 3.7 6.2
82 4 6 0 44.099 88.197 1.28534 270.9 3.4 3.1 6.2
83 2 8 -2 44.264 88.527 1.28153 217.0 2.7 2.5 6.2
84 1 1 -5 44.548 89.096 1.27506 116.1 1.5 1.3 6.2
85 3 1 3 44.756 89.512 1.27038 128.1 1.6 1.5 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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