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
4, t-pyrargyrite, at high temperature, f-proustite, s-proustite
Ag(3)AsS(3)
Hexagonal R 3c Z = 6
R3c
8 .10 .14
Ref.Str.:
Pawlowski A., Gagor A., Pietraszko A. (2009)
* J. Solid State. Chem., 182, 451-456
L: $Ag2.913 As1 S3$
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.913 alpha = 90.0
b = 10.913 beta = 90.0
c = 8.762 gamma = 120.0
Unit cell volume (cub. angs.) = 903.7
Molar volume ( cub.cm/mol.) = 90.72
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 0.2395 0.3089 0.2433 0.0 Ag = 0.97, Ag = 0.0
3 0.212 0.0984 0.3782 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 0.2395 0.3089 0.2433
3 3 0.212 0.0984 0.3782
4 2 0.6911 0.9306 0.2433
5 2 0.0694 0.7605 0.2433
6 3 0.9016 0.1136 0.3782
7 3 0.8864 0.788 0.3782
8 1 0.6667 0.3333 0.3333
9 1 0.3333 0.6667 0.6667
10 2 0.3578 0.264 0.5766
11 2 0.4027 0.4271 0.91
12 3 0.5683 0.4469 0.7116
13 3 0.2197 0.4547 0.0449
14 2 0.736 0.0938 0.5766
15 2 0.5728 0.9755 0.91
16 2 0.9062 0.6422 0.5766
17 2 0.0244 0.5973 0.91
18 3 0.5531 0.1214 0.7116
19 3 0.5453 0.765 0.0449
20 3 0.8786 0.4317 0.7116
21 3 0.2349 0.7802 0.0449
22 1 0.0 0.0 0.5
23 2 0.2395 0.9306 0.7433
24 3 0.212 0.1136 0.8782
25 2 0.6911 0.7605 0.7433
26 2 0.0694 0.3089 0.7433
27 3 0.9016 0.788 0.8782
28 3 0.8864 0.0984 0.8782
29 1 0.6667 0.3333 0.8333
30 1 0.3333 0.6667 0.1667
31 2 0.3578 0.0938 0.0766
32 2 0.4027 0.9755 0.41
33 3 0.5683 0.1214 0.2116
34 3 0.2197 0.765 0.5449
35 2 0.736 0.6422 0.0766
36 2 0.5728 0.5973 0.41
37 2 0.9062 0.264 0.0766
38 2 0.0244 0.4272 0.41
39 3 0.5531 0.4317 0.2116
40 3 0.5453 0.7803 0.5449
41 3 0.8786 0.4469 0.2116
42 3 0.2349 0.4547 0.5449
X-ray density (g/cm cub.) = 5.35
MU (1/cm) = 918.281 Mass attenuation coefficient (cm**2/g) = 171.676
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 As 3.012 3
2.2712 3
2.2712 3
2.2712 3
2 Ag ,Ag 3.54 5
2.4648 3
3.4173 3
2.4381 3
2.9993 3
3.0979 3
3 S 4.368 6
3.4728 3
3.4728 3
4.0424 3
3.9598 3
3.9599 3
4.0425 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 8.115 16.231 0.092 97.42 6 114.9 944.7
2 1 0 -2 11.174 22.349 0.126 50.36 6 58.9 128.5
3 2 1 1 13.466 26.932 0.151 34.03 12 330.5 5462.1
4 2 0 2 13.872 27.745 0.156 31.95 6 458.0 4925.0
5 3 0 0 14.153 28.306 0.159 30.62 6 291.6 1913.3
6 2 1 -2 16.155 32.309 0.181 23.06 12 364.9 4511.3
7 2 2 0 16.4 32.799 0.183 22.32 6 206.0 695.7
8 1 1 3 17.406 34.812 0.194 19.61 12 427.0 5252.7
9 3 1 -1 17.862 35.725 0.199 18.53 12 507.9 7023.7
10 3 1 2 20.026 40.052 0.222 14.39 12 298.0 1878.3
11 1 0 4 21.16 42.319 0.234 12.73 6 192.3 345.7
12 3 2 1 21.468 42.936 0.238 12.32 12 228.1 942.0
13 4 0 -2 21.74 43.481 0.24 11.98 6 69.7 42.7
14 4 1 0 21.931 43.863 0.242 11.75 12 155.1 415.3
15 2 2 3 22.728 45.456 0.251 10.84 12 133.3 283.0
16 2 0 -4 22.805 45.609 0.252 10.75 6 381.0 1147.2
17 3 2 -2 23.353 46.706 0.257 10.19 12 414.5 2573.6
18 2 1 4 24.362 48.724 0.268 9.26 12 247.2 831.2
19 3 3 0 25.056 50.112 0.275 8.69 6 116.8 87.1
20 4 2 -1 26.113 52.226 0.286 7.91 12 274.3 874.2
21 5 0 2 26.348 52.697 0.288 7.75 6 512.9 1496.8
22 4 1 -3 27.208 54.416 0.297 7.2 12 196.6 409.1
23 4 1 3 27.208 54.416 0.297 7.2 12 213.9 484.0
24 3 1 -4 27.275 54.551 0.297 7.16 12 389.9 1599.4
25 5 1 1 27.531 55.062 0.3 7.01 12 107.0 117.9
26 4 2 2 27.758 55.516 0.302 6.88 12 248.2 622.8
27 4 0 4 28.654 57.308 0.311 6.4 6 339.1 540.7
28 5 1 -2 29.121 58.243 0.316 6.17 12 241.5 529.0
29 6 0 0 29.276 58.552 0.317 6.1 6 473.1 1002.8
30 2 1 -5 29.314 58.629 0.318 6.08 12 263.7 621.5
31 3 3 3 29.928 59.856 0.324 5.8 12 268.3 614.1
32 3 2 4 29.991 59.982 0.324 5.78 12 200.9 342.7
33 4 3 1 30.232 60.463 0.327 5.68 12 245.6 503.0
34 5 2 0 30.596 61.193 0.33 5.53 12 469.1 1786.7
35 4 3 -2 31.737 63.474 0.341 5.1 12 240.5 433.2
36 0 0 6 31.835 63.669 0.342 5.06 2 501.4 311.7
37 3 1 5 31.92 63.841 0.343 5.03 12 389.4 1121.3
38 5 0 -4 32.565 65.13 0.349 4.82 6 290.8 299.5
39 6 1 -1 32.795 65.59 0.352 4.75 12 128.3 114.9
40 1 1 6 33.095 66.19 0.354 4.66 12 322.5 711.7
41 4 2 -4 33.812 67.623 0.361 4.45 12 238.2 371.1
42 6 1 2 34.238 68.476 0.365 4.34 12 141.1 126.9
43 4 4 0 34.379 68.759 0.367 4.3 6 30.0 2.8
44 3 2 -5 34.414 68.829 0.367 4.29 12 171.4 185.2
45 5 2 -3 34.978 69.955 0.372 4.15 12 225.6 310.5
46 5 2 3 34.978 69.955 0.372 4.15 12 200.2 244.5
47 5 1 4 35.036 70.072 0.373 4.14 12 166.7 168.8
48 5 3 -1 35.258 70.515 0.375 4.08 12 95.5 54.7
49 3 0 -6 35.548 71.096 0.377 4.02 6 141.6 59.2
50 3 0 6 35.548 71.096 0.377 4.02 6 119.2 41.9
51 6 2 1 36.46 72.921 0.386 3.82 12 245.3 338.3
52 5 3 2 36.655 73.311 0.388 3.79 12 71.7 28.6
53 7 0 -2 36.655 73.311 0.388 3.79 6 272.9 207.1
54 2 2 6 36.747 73.493 0.388 3.77 12 64.9 23.3
55 4 3 4 37.432 74.863 0.395 3.64 12 96.5 49.8
56 6 2 -2 37.84 75.681 0.398 3.57 12 135.4 96.2
57 7 1 0 37.976 75.952 0.399 3.55 12 175.2 160.0
58 4 2 5 38.01 76.02 0.4 3.54 12 247.8 319.7
59 4 4 3 38.552 77.104 0.405 3.46 12 292.1 433.3
60 5 1 -5 39.181 78.362 0.41 3.36 12 115.5 65.9
61 6 1 -4 39.774 79.548 0.415 3.28 12 282.3 384.6
62 5 4 1 39.986 79.972 0.417 3.26 12 258.7 320.3
63 4 1 -6 40.264 80.528 0.42 3.22 12 146.4 101.5
64 4 1 6 40.264 80.528 0.42 3.22 12 203.1 195.3
65 6 3 0 40.309 80.618 0.42 3.22 12 67.0 21.2
66 2 1 7 40.698 81.395 0.423 3.17 12 223.7 233.3
67 5 4 -2 41.33 82.66 0.429 3.1 12 356.3 578.8
68 4 3 -5 41.496 82.992 0.43 3.09 12 220.7 220.9
69 7 1 -3 42.026 84.053 0.435 3.04 12 261.1 304.1
70 7 1 3 42.026 84.053 0.435 3.04 12 273.9 334.7
71 5 3 -4 42.081 84.163 0.435 3.03 12 205.3 187.6
72 7 0 4 42.081 84.163 0.435 3.03 6 317.4 224.4
73 7 2 -1 42.291 84.582 0.437 3.01 12 103.6 47.5
74 8 0 2 42.479 84.957 0.438 3.0 6 327.5 236.2
75 3 3 6 42.566 85.133 0.439 2.99 12 249.4 273.2
76 3 1 -7 42.996 85.992 0.443 2.95 12 344.4 515.0
77 6 2 4 43.227 86.454 0.445 2.94 12 377.4 614.6
78 7 2 2 43.623 87.246 0.448 2.91 12 79.3 26.9
79 6 1 5 43.788 87.576 0.449 2.9 12 116.1 57.4
80 6 3 -3 44.315 88.63 0.453 2.87 12 231.8 226.2
81 6 3 3 44.315 88.63 0.453 2.87 12 231.0 224.6
82 8 1 1 44.579 89.158 0.456 2.85 12 242.2 245.6
83 5 5 0 44.897 89.794 0.458 2.83 6 263.8 144.8
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 8.115 16.231 5.4565 944.7 13.4 13.7 5.6
2 1 0 2 11.174 22.349 3.97472 128.5 1.8 1.8 5.6
3 2 1 1 13.466 26.932 3.30779 5462.1 77.8 78.4 5.6
4 2 0 2 13.872 27.745 3.21272 4925.0 70.1 70.6 5.6
5 3 0 0 14.153 28.306 3.15031 1913.3 27.2 27.4 5.6
6 2 1 2 16.155 32.309 2.76848 4511.3 64.2 64.4 5.6
7 2 2 0 16.4 32.799 2.72825 695.7 9.9 9.9 5.6
8 1 1 3 17.406 34.812 2.57499 5252.7 74.8 74.8 5.7
9 3 1 1 17.862 35.725 2.51125 7023.7 100.0 100.0 5.7
10 3 1 2 20.026 40.052 2.24935 1878.3 26.7 26.6 5.7
11 1 0 4 21.16 42.319 2.13393 345.7 4.9 4.9 5.7
12 3 2 1 21.468 42.936 2.10471 942.0 13.4 13.3 5.7
13 4 1 0 21.931 43.863 2.06236 415.3 5.9 5.9 5.7
14 2 2 3 22.728 45.456 1.99372 283.0 4.0 4.0 5.7
15 2 0 4 22.805 45.609 1.98736 1147.2 16.3 16.2 5.7
16 3 2 2 23.353 46.706 1.94323 2573.6 36.6 36.2 5.7
17 2 1 4 24.362 48.724 1.86736 831.2 11.8 11.7 5.7
18 3 3 0 25.056 50.112 1.81883 87.1 1.2 1.2 5.7
19 4 2 1 26.113 52.226 1.75007 874.2 12.4 12.2 5.8
20 5 0 2 26.348 52.697 1.73554 1496.8 21.3 20.9 5.8
21 4 1 3 27.208 54.416 1.68469 893.1 12.7 12.5 5.8
22 3 1 4 27.275 54.551 1.68085 1599.4 22.8 22.3 5.8
23 5 1 1 27.531 55.062 1.66645 117.9 1.7 1.6 5.8
24 4 2 2 27.758 55.516 1.6539 622.8 8.9 8.7 5.8
25 4 0 4 28.654 57.308 1.60636 540.7 7.7 7.5 5.8
26 5 1 2 29.121 58.243 1.58279 529.0 7.5 7.3 5.8
27 6 0 0 29.276 58.552 1.57516 1002.8 14.3 13.9 5.8
28 2 1 5 29.314 58.629 1.57328 621.5 8.8 8.6 5.8
29 3 3 3 29.928 59.856 1.54393 614.1 8.7 8.5 5.8
30 3 2 4 29.991 59.982 1.54097 342.7 4.9 4.7 5.8
31 4 3 1 30.232 60.463 1.52986 503.0 7.2 7.0 5.8
32 5 2 0 30.596 61.193 1.51336 1786.7 25.4 24.7 5.8
33 4 3 2 31.737 63.474 1.46436 433.2 6.2 6.0 5.9
34 0 0 6 31.835 63.669 1.46033 311.7 4.4 4.3 5.9
35 3 1 5 31.92 63.841 1.45682 1121.3 16.0 15.4 5.9
36 5 0 4 32.565 65.13 1.43106 299.5 4.3 4.1 5.9
37 6 1 1 32.795 65.59 1.42214 114.9 1.6 1.6 5.9
38 1 1 6 33.095 66.19 1.41069 711.7 10.1 9.8 5.9
39 4 2 4 33.812 67.623 1.38424 371.1 5.3 5.1 5.9
40 6 1 2 34.238 68.476 1.36907 126.9 1.8 1.7 5.9
41 3 2 5 34.414 68.829 1.36291 185.2 2.6 2.5 5.9
42 5 2 3 34.978 69.955 1.34369 554.9 7.9 7.6 5.9
43 5 1 4 35.036 70.072 1.34174 168.8 2.4 2.3 5.9
44 3 0 6 35.548 71.096 1.32491 101.1 1.4 1.4 5.9
45 6 2 1 36.46 72.921 1.29619 338.3 4.8 4.6 6.0
46 7 0 2 36.655 73.311 1.29025 235.7 3.4 3.2 6.0
47 6 2 2 37.84 75.681 1.25563 96.2 1.4 1.3 6.0
48 7 1 0 37.976 75.952 1.25181 160.0 2.3 2.2 6.0
49 4 2 5 38.01 76.02 1.25086 319.7 4.6 4.3 6.0
50 4 4 3 38.552 77.104 1.23596 433.3 6.2 5.8 6.0
51 6 1 4 39.774 79.548 1.20401 384.6 5.5 5.1 6.0
52 5 4 1 39.986 79.972 1.19869 320.3 4.6 4.3 6.0
53 4 1 6 40.264 80.528 1.19181 296.8 4.2 4.0 6.1
54 2 1 7 40.698 81.395 1.18129 233.3 3.3 3.1 6.1
55 5 4 2 41.33 82.66 1.16639 578.8 8.2 7.7 6.1
56 4 3 5 41.496 82.992 1.16257 220.9 3.1 2.9 6.1
57 7 1 3 42.026 84.053 1.15058 638.8 9.1 8.4 6.1
58 7 0 4 42.081 84.163 1.14935 412.0 5.9 5.4 6.1
59 8 0 2 42.479 84.957 1.14062 236.2 3.4 3.1 6.1
60 3 3 6 42.566 85.133 1.13872 273.2 3.9 3.6 6.1
61 3 1 7 42.996 85.992 1.12953 515.0 7.3 6.8 6.1
62 6 2 4 43.227 86.454 1.12467 614.6 8.8 8.1 6.1
63 6 3 3 44.315 88.63 1.1026 450.8 6.4 5.9 6.2
64 8 1 1 44.579 89.158 1.09744 245.6 3.5 3.2 6.2
65 5 5 0 44.897 89.794 1.0913 144.8 2.1 1.9 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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