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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PROUSTITE
3, t-pyrargyrite, at 300'K, f-proustite, s-proustite
Ag(3)AsS(3)
Hexagonal R 3c Z = 6
R3c
3 .6 .11
Ref.Str.:
Allen S. (1985)
* Phase Transition, 6, 1-24
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.825 alpha = 90.0
b = 10.825 beta = 90.0
c = 8.704 gamma = 120.0
Unit cell volume (cub. angs.) = 883.29
Molar volume ( cub.cm/mol.) = 88.67
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.0 0.0 As = 1.00
2 0.2438 0.3035 0.2311 0.0 Ag = 1.00
3 0.2127 0.0925 0.376 0.0 S = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.2438 0.3035 0.2311
3 3 0.2127 0.0925 0.376
4 2 0.6965 0.9403 0.2311
5 2 0.0597 0.7562 0.2311
6 3 0.9075 0.1202 0.376
7 3 0.8798 0.7873 0.376
8 1 0.6667 0.3333 0.3333
9 1 0.3333 0.6667 0.6667
10 2 0.3632 0.2736 0.5644
11 2 0.393 0.4229 0.8978
12 3 0.5742 0.4535 0.7093
13 3 0.2131 0.454 0.0427
14 2 0.7264 0.0895 0.5644
15 2 0.5771 0.9702 0.8978
16 2 0.9105 0.6368 0.5644
17 2 0.0298 0.6069 0.8978
18 3 0.5465 0.1206 0.7093
19 3 0.546 0.7592 0.0427
20 3 0.8794 0.4258 0.7093
21 3 0.2408 0.7868 0.0427
22 1 0.0 0.0 0.5
23 2 0.2438 0.9403 0.7311
24 3 0.2127 0.1202 0.876
25 2 0.6965 0.7562 0.7311
26 2 0.0597 0.3035 0.7311
27 3 0.9075 0.7873 0.876
28 3 0.8798 0.0925 0.876
29 1 0.6667 0.3333 0.8333
30 1 0.3333 0.6667 0.1667
31 2 0.3632 0.0895 0.0644
32 2 0.393 0.9702 0.3978
33 3 0.5742 0.1206 0.2093
34 3 0.2131 0.7592 0.5427
35 2 0.7264 0.6368 0.0644
36 2 0.5771 0.607 0.3978
37 2 0.9105 0.2736 0.0644
38 2 0.0298 0.4229 0.3978
39 3 0.5465 0.4258 0.2093
40 3 0.546 0.7869 0.5427
41 3 0.8794 0.4535 0.2093
42 3 0.2408 0.454 0.5427
X-ray density (g/cm cub.) = 5.58
MU (1/cm) = 962.56 Mass attenuation coefficient (cm**2/g) = 172.555
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 As 3.012 3
2.2723 3
2.2722 3
2.2723 3
2 Ag 3.54 5
2.4803 3
3.3996 3
2.4482 3
2.861 3
3.1719 3
3 S 4.368 8
3.4634 3
3.4634 3
4.3623 3
4.3623 3
4.0393 3
3.8911 3
3.8912 3
4.0394 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 1 0 8.182 16.364 0.092 95.8 6 129.1 1227.7
2 1 0 -2 11.253 22.505 0.127 49.63 6 60.3 138.7
3 2 1 1 13.575 27.149 0.152 33.46 12 336.7 5834.7
4 2 0 2 13.976 27.953 0.157 31.45 6 419.1 4248.8
5 3 0 0 14.27 28.541 0.16 30.09 6 343.3 2726.8
6 2 1 -2 16.28 32.56 0.182 22.67 12 387.9 5246.4
7 2 2 0 16.537 33.073 0.185 21.92 6 132.4 295.3
8 1 1 3 17.531 35.063 0.196 19.3 12 468.9 6526.8
9 3 1 -1 18.01 36.021 0.201 18.2 12 496.9 6910.5
10 3 1 2 20.188 40.376 0.224 14.14 12 302.4 1988.3
11 1 0 4 21.309 42.618 0.236 12.53 6 196.1 370.6
12 3 2 1 21.649 43.298 0.239 12.09 12 284.5 1505.7
13 4 0 -2 21.919 43.837 0.242 11.76 6 110.0 109.4
14 4 1 0 22.119 44.238 0.244 11.52 12 168.1 500.7
15 2 2 3 22.907 45.813 0.253 10.65 12 139.7 319.6
16 2 0 -4 22.971 45.943 0.253 10.58 6 293.8 702.4
17 3 2 -2 23.547 47.094 0.259 10.0 12 424.3 2769.9
18 2 1 4 24.545 49.09 0.27 9.1 12 260.0 946.1
19 3 3 0 25.274 50.548 0.277 8.52 6 147.5 142.5
20 4 2 -1 26.34 52.68 0.288 7.75 12 296.9 1051.1
21 5 0 2 26.573 53.145 0.29 7.6 6 490.0 1402.7
22 4 1 -3 27.433 54.867 0.299 7.07 12 160.8 281.1
23 4 1 3 27.433 54.867 0.299 7.07 12 178.6 346.5
24 3 1 -4 27.49 54.981 0.3 7.03 12 420.3 1911.0
25 5 1 1 27.772 55.545 0.302 6.87 12 48.0 24.4
26 4 2 2 27.997 55.994 0.305 6.75 12 316.5 1039.2
27 4 0 4 28.884 57.768 0.314 6.29 6 393.1 747.2
28 5 1 -2 29.375 58.75 0.318 6.05 12 257.4 616.9
29 6 0 0 29.538 59.075 0.32 5.98 6 512.8 1209.0
30 2 1 -5 29.538 59.076 0.32 5.98 12 271.2 676.4
31 3 3 3 30.183 60.366 0.326 5.7 12 184.5 298.1
32 3 2 4 30.236 60.473 0.327 5.67 12 202.6 358.3
33 4 3 1 30.502 61.004 0.329 5.56 12 277.4 658.3
34 5 2 0 30.872 61.744 0.333 5.42 12 410.6 1404.6
35 4 3 -2 32.02 64.039 0.344 5.0 12 190.6 279.3
36 0 0 6 32.072 64.144 0.345 4.98 2 591.8 447.2
37 3 1 5 32.175 64.349 0.346 4.95 12 378.3 1089.0
38 5 0 -4 32.84 65.681 0.352 4.73 6 264.1 254.0
39 6 1 -1 33.094 66.188 0.354 4.66 12 166.3 198.1
40 1 1 6 33.348 66.696 0.357 4.58 12 311.5 683.7
41 4 2 -4 34.102 68.203 0.364 4.37 12 292.3 574.3
42 6 1 2 34.55 69.1 0.368 4.26 12 148.1 143.6
43 4 4 0 34.699 69.397 0.37 4.22 6 24.7 2.0
44 3 2 -5 34.699 69.398 0.37 4.22 12 216.8 305.0
45 5 2 -3 35.292 70.583 0.375 4.08 12 273.5 469.1
46 5 2 3 35.292 70.583 0.375 4.08 12 241.5 365.6
47 5 1 4 35.341 70.682 0.375 4.06 12 172.8 186.8
48 5 3 -1 35.586 71.173 0.378 4.01 12 155.3 148.7
49 3 0 -6 35.832 71.664 0.38 3.96 6 154.2 72.4
50 3 0 6 35.832 71.664 0.38 3.96 6 45.5 6.3
51 6 2 1 36.804 73.608 0.389 3.76 12 245.5 348.2
52 5 3 2 36.997 73.995 0.391 3.72 12 104.4 62.3
53 7 0 -2 36.997 73.995 0.391 3.72 6 166.7 79.5
54 2 2 6 37.046 74.093 0.391 3.71 12 115.1 75.7
55 4 3 4 37.767 75.535 0.398 3.58 12 119.9 79.3
56 6 2 -2 38.198 76.395 0.401 3.51 12 102.5 56.7
57 7 1 0 38.341 76.681 0.403 3.49 12 227.4 277.5
58 4 2 5 38.341 76.683 0.403 3.49 12 271.9 396.8
59 4 4 3 38.912 77.824 0.408 3.4 12 235.3 289.6
60 5 1 -5 39.528 79.057 0.413 3.32 12 44.5 10.1
61 6 1 -4 40.142 80.283 0.418 3.24 12 258.7 333.2
62 5 4 1 40.376 80.753 0.421 3.21 12 257.1 326.1
63 4 1 -6 40.612 81.225 0.423 3.18 12 105.8 54.7
64 4 1 6 40.612 81.225 0.423 3.18 12 211.3 218.4
65 6 3 0 40.705 81.411 0.423 3.17 12 121.5 72.0
66 2 1 7 41.035 82.07 0.426 3.13 12 224.4 242.8
67 5 4 -2 41.736 83.471 0.432 3.06 12 406.1 777.0
68 4 3 -5 41.876 83.752 0.433 3.05 12 250.1 293.3
69 7 1 -3 42.436 84.871 0.438 3.0 12 359.6 596.6
70 7 1 3 42.436 84.871 0.438 3.0 12 375.6 650.9
71 5 3 -4 42.482 84.965 0.438 3.0 12 199.9 184.2
72 7 0 4 42.482 84.965 0.438 3.0 6 213.4 104.9
73 7 2 -1 42.715 85.43 0.44 2.98 12 68.1 21.2
74 8 0 2 42.901 85.803 0.442 2.96 6 285.6 185.8
75 3 3 6 42.949 85.897 0.442 2.96 12 194.4 171.9
76 3 1 -7 43.367 86.735 0.446 2.93 12 339.7 519.4
77 6 2 4 43.646 87.291 0.448 2.91 12 323.9 469.0
78 7 2 2 44.063 88.127 0.451 2.88 12 59.5 15.7
79 6 1 5 44.203 88.406 0.453 2.87 12 135.4 81.0
80 6 3 -3 44.76 89.52 0.457 2.84 12 188.5 155.3
81 6 3 3 44.76 89.52 0.457 2.84 12 188.4 155.1
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 1 1 0 8.182 16.364 5.4125 1227.7 17.8 18.0 5.6
2 1 0 2 11.253 22.505 3.94739 138.7 2.0 2.0 5.6
3 2 1 1 13.575 27.149 3.2818 5834.7 84.4 85.1 5.6
4 2 0 2 13.976 27.953 3.1893 4248.8 61.5 61.9 5.6
5 3 0 0 14.27 28.541 3.12491 2726.8 39.5 39.7 5.6
6 2 1 2 16.28 32.56 2.74775 5246.4 75.9 76.2 5.6
7 2 2 0 16.537 33.073 2.70625 295.3 4.3 4.3 5.6
8 1 1 3 17.531 35.063 2.55712 6526.8 94.4 94.5 5.7
9 3 1 1 18.01 36.021 2.4913 6910.5 100.0 100.0 5.7
10 3 1 2 20.188 40.376 2.23206 1988.3 28.8 28.7 5.7
11 1 0 4 21.309 42.618 2.11965 370.6 5.4 5.3 5.7
12 3 2 1 21.649 43.298 2.08791 1505.7 21.8 21.6 5.7
13 4 0 2 21.919 43.837 2.06348 109.4 1.6 1.6 5.7
14 4 1 0 22.119 44.238 2.04573 500.7 7.2 7.2 5.7
15 2 2 3 22.907 45.813 1.97898 319.6 4.6 4.6 5.7
16 2 0 4 22.971 45.943 1.9737 702.4 10.2 10.1 5.7
17 3 2 2 23.547 47.094 1.92811 2769.9 40.1 39.6 5.7
18 2 1 4 24.545 49.09 1.85426 946.1 13.7 13.5 5.7
19 3 3 0 25.274 50.548 1.80417 142.5 2.1 2.0 5.8
20 4 2 1 26.34 52.68 1.73606 1051.1 15.2 14.9 5.8
21 5 0 2 26.573 53.145 1.72194 1402.7 20.3 19.9 5.8
22 4 1 3 27.433 54.867 1.67191 627.6 9.1 8.9 5.8
23 3 1 4 27.49 54.981 1.66872 1911.0 27.7 27.1 5.8
24 4 2 2 27.997 55.994 1.6409 1039.2 15.0 14.7 5.8
25 4 0 4 28.884 57.768 1.59465 747.2 10.8 10.5 5.8
26 5 1 2 29.375 58.75 1.57032 616.9 8.9 8.7 5.8
27 6 0 0 29.538 59.075 1.56245 1885.4 27.3 26.6 5.8
28 3 3 3 30.183 60.366 1.5321 298.1 4.3 4.2 5.8
29 3 2 4 30.236 60.473 1.52964 358.3 5.2 5.0 5.8
30 4 3 1 30.502 61.004 1.51759 658.3 9.5 9.2 5.8
31 5 2 0 30.872 61.744 1.50116 1404.6 20.3 19.7 5.8
32 4 3 2 32.02 64.039 1.45279 279.3 4.0 3.9 5.9
33 0 0 6 32.072 64.144 1.45067 447.2 6.5 6.3 5.9
34 3 1 5 32.175 64.349 1.44653 1089.0 15.8 15.2 5.9
35 5 0 4 32.84 65.681 1.4204 254.0 3.7 3.5 5.9
36 6 1 1 33.094 66.188 1.41073 198.1 2.9 2.8 5.9
37 1 1 6 33.348 66.696 1.40121 683.7 9.9 9.5 5.9
38 4 2 4 34.102 68.203 1.37388 574.3 8.3 8.0 5.9
39 6 1 2 34.55 69.1 1.35822 143.6 2.1 2.0 5.9
40 3 2 5 34.699 69.398 1.3531 306.9 4.4 4.3 5.9
41 5 2 3 35.292 70.583 1.33327 834.7 12.1 11.5 5.9
42 5 1 4 35.341 70.682 1.33165 186.8 2.7 2.6 5.9
43 5 3 1 35.586 71.173 1.32367 148.7 2.2 2.1 5.9
44 3 0 6 35.832 71.664 1.3158 78.7 1.1 1.1 5.9
45 6 2 1 36.804 73.608 1.28578 348.2 5.0 4.8 6.0
46 7 0 2 36.997 73.995 1.28001 141.8 2.1 1.9 6.0
47 2 2 6 37.046 74.093 1.27856 75.7 1.1 1.0 6.0
48 4 3 4 37.767 75.535 1.25769 79.3 1.1 1.1 6.0
49 4 2 5 38.341 76.683 1.2417 674.3 9.8 9.2 6.0
50 4 4 3 38.912 77.824 1.22631 289.6 4.2 3.9 6.0
51 6 1 4 40.142 80.283 1.19483 333.2 4.8 4.5 6.0
52 5 4 1 40.376 80.753 1.18906 326.1 4.7 4.4 6.1
53 4 1 6 40.612 81.225 1.18334 273.1 4.0 3.7 6.1
54 6 3 0 40.705 81.411 1.1811 72.0 1.0 1.0 6.1
55 2 1 7 41.035 82.07 1.17328 242.8 3.5 3.3 6.1
56 5 4 2 41.736 83.471 1.15711 777.0 11.2 10.5 6.1
57 4 3 5 41.876 83.752 1.15394 293.3 4.2 3.9 6.1
58 7 1 3 42.436 84.871 1.14156 1247.5 18.1 16.7 6.1
59 5 3 4 42.482 84.965 1.14054 289.1 4.2 3.9 6.1
60 8 0 2 42.901 85.803 1.13154 185.8 2.7 2.5 6.1
61 3 3 6 42.949 85.897 1.13054 171.9 2.5 2.3 6.1
62 3 1 7 43.367 86.735 1.12175 519.4 7.5 6.9 6.1
63 6 2 4 43.646 87.291 1.11603 469.0 6.8 6.2 6.2
64 6 1 5 44.203 88.406 1.10481 81.0 1.2 1.1 6.2
65 6 3 3 44.76 89.52 1.09393 310.4 4.5 4.1 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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