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
2, t-pyrargyrite, at 35'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 = 10.767 alpha = 90.0
b = 10.767 beta = 90.0
c = 8.713 gamma = 120.0
Unit cell volume (cub. angs.) = 874.76
Molar volume ( cub.cm/mol.) = 87.82
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 0.2483 0.298 0.2194 0.0 Ag = 1.00
3 0.2129 0.0926 0.3743 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 0.2483 0.298 0.2194
3 3 0.2129 0.0926 0.3743
4 2 0.702 0.9503 0.2194
5 2 0.0497 0.7517 0.2194
6 3 0.9074 0.1203 0.3743
7 3 0.8797 0.7871 0.3743
8 1 0.6667 0.3333 0.3333
9 1 0.3333 0.6667 0.6667
10 2 0.3687 0.2836 0.5527
11 2 0.383 0.4184 0.8861
12 3 0.5741 0.4536 0.7076
13 3 0.213 0.4538 0.041
14 2 0.7164 0.085 0.5527
15 2 0.5816 0.9647 0.8861
16 2 0.915 0.6313 0.5527
17 2 0.0353 0.6169 0.8861
18 3 0.5464 0.1204 0.7076
19 3 0.5462 0.7593 0.041
20 3 0.8796 0.4259 0.7076
21 3 0.2407 0.7869 0.041
22 1 0.0 0.0 0.5
23 2 0.2483 0.9503 0.7194
24 3 0.2129 0.1203 0.8743
25 2 0.702 0.7517 0.7194
26 2 0.0497 0.298 0.7194
27 3 0.9074 0.7871 0.8743
28 3 0.8797 0.0926 0.8743
29 1 0.6667 0.3333 0.8333
30 1 0.3333 0.6667 0.1667
31 2 0.3687 0.085 0.0527
32 2 0.383 0.9647 0.3861
33 3 0.5741 0.1204 0.2076
34 3 0.213 0.7593 0.541
35 2 0.7164 0.6313 0.0527
36 2 0.5816 0.617 0.3861
37 2 0.915 0.2836 0.0527
38 2 0.0353 0.4184 0.3861
39 3 0.5464 0.4259 0.2076
40 3 0.5462 0.787 0.541
41 3 0.8796 0.4536 0.2076
42 3 0.2407 0.4538 0.541
X-ray density (g/cm cub.) = 5.63
MU (1/cm) = 971.953 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
2.2722 3
2.2721 3
2.2722 3
2 Ag 3.54 6
2.4525 3
3.4543 3
2.4517 3
3.4811 3
2.7905 3
3.2873 3
3 S 4.368 8
3.4481 3
3.4481 3
4.3667 3
4.3667 3
4.0193 3
3.8722 3
3.8723 3
4.0194 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 8.226 16.452 0.093 94.75 6 132.0 1294.7
2 1 0 -2 11.254 22.508 0.127 49.62 6 66.7 173.2
3 2 1 1 13.637 27.273 0.153 33.14 12 347.6 6279.1
4 2 0 2 14.004 28.008 0.157 31.32 6 367.1 3310.2
5 3 0 0 14.349 28.698 0.161 29.74 6 388.0 3509.5
6 2 1 -2 16.327 32.655 0.182 22.53 12 400.0 5653.6
7 2 2 0 16.628 33.257 0.186 21.66 6 61.4 64.1
8 1 1 3 17.539 35.078 0.196 19.28 12 489.8 7254.9
9 3 1 -1 18.101 36.202 0.202 18.0 12 444.4 5573.7
10 3 1 2 20.266 40.532 0.225 14.02 12 299.1 1966.2
11 1 0 4 21.293 42.587 0.236 12.55 6 188.0 347.8
12 3 2 1 21.763 43.527 0.241 11.95 12 326.7 2000.2
13 4 0 -2 22.01 44.019 0.243 11.65 6 213.8 417.8
14 4 1 0 22.244 44.489 0.246 11.38 12 174.4 542.4
15 2 2 3 22.965 45.93 0.253 10.59 12 153.3 390.0
16 2 0 -4 22.974 45.948 0.253 10.58 6 199.1 328.6
17 3 2 -2 23.65 47.3 0.26 9.9 12 423.1 2780.3
18 2 1 4 24.564 49.129 0.27 9.09 12 273.4 1064.9
19 3 3 0 25.42 50.839 0.279 8.41 6 192.8 244.9
20 4 2 -1 26.486 52.971 0.289 7.65 12 295.7 1049.6
21 5 0 2 26.698 53.397 0.292 7.52 6 426.2 1070.8
22 4 1 -3 27.53 55.061 0.3 7.01 12 137.8 208.9
23 4 1 3 27.53 55.061 0.3 7.01 12 142.9 224.5
24 3 1 -4 27.539 55.077 0.3 7.0 12 431.4 2044.2
25 5 1 1 27.928 55.856 0.304 6.78 12 141.3 212.4
26 4 2 2 28.133 56.267 0.306 6.67 12 358.1 1341.9
27 4 0 4 28.946 57.891 0.314 6.26 6 435.2 929.1
28 5 1 -2 29.522 59.044 0.32 5.99 12 271.0 689.4
29 2 1 -5 29.545 59.091 0.32 5.97 12 274.2 704.5
30 6 0 0 29.713 59.425 0.322 5.9 6 519.6 1248.9
31 3 3 3 30.303 60.606 0.328 5.65 12 87.0 67.0
32 3 2 4 30.31 60.621 0.328 5.64 12 201.2 358.2
33 4 3 1 30.677 61.355 0.331 5.49 12 288.0 714.4
34 5 2 0 31.057 62.114 0.335 5.35 12 328.9 907.1
35 0 0 6 32.035 64.07 0.344 4.99 2 661.7 571.5
36 4 3 -2 32.187 64.374 0.346 4.94 12 149.7 173.8
37 3 1 5 32.209 64.419 0.346 4.94 12 344.4 917.9
38 5 0 -4 32.939 65.877 0.353 4.7 6 215.9 171.9
39 6 1 -1 33.289 66.578 0.356 4.6 12 197.9 282.6
40 1 1 6 33.325 66.651 0.357 4.59 12 281.7 571.1
41 4 2 -4 34.212 68.423 0.365 4.34 12 311.8 662.2
42 6 1 2 34.738 69.476 0.37 4.21 12 163.9 177.2
43 3 2 -5 34.759 69.519 0.37 4.2 12 259.5 443.8
44 4 4 0 34.913 69.825 0.372 4.17 6 122.3 48.8
45 5 2 -3 35.455 70.911 0.377 4.04 12 278.1 489.7
46 5 2 3 35.455 70.911 0.377 4.04 12 259.3 425.9
47 5 1 4 35.462 70.925 0.377 4.04 12 182.7 211.3
48 5 3 -1 35.801 71.603 0.38 3.96 12 217.5 293.8
49 3 0 -6 35.836 71.673 0.38 3.95 6 174.9 94.8
50 3 0 6 35.836 71.673 0.38 3.95 6 132.2 54.2
51 6 2 1 37.029 74.058 0.391 3.71 12 232.3 314.3
52 2 2 6 37.064 74.127 0.391 3.71 12 147.8 127.0
53 5 3 2 37.206 74.412 0.393 3.68 12 123.3 87.8
54 7 0 -2 37.206 74.412 0.393 3.68 6 62.9 11.4
55 4 3 4 37.912 75.823 0.399 3.56 12 160.6 143.9
56 6 2 -2 38.417 76.834 0.403 3.48 12 41.7 9.5
57 4 2 5 38.438 76.875 0.404 3.47 12 261.4 372.2
58 7 1 0 38.585 77.171 0.405 3.45 12 256.9 357.3
59 4 4 3 39.109 78.217 0.409 3.37 12 168.7 150.5
60 5 1 -5 39.637 79.273 0.414 3.3 12 102.8 54.7
61 6 1 -4 40.309 80.617 0.42 3.22 12 229.9 266.7
62 5 4 1 40.634 81.267 0.423 3.18 12 198.8 197.0
63 4 1 -6 40.667 81.335 0.423 3.17 12 57.3 16.3
64 4 1 6 40.667 81.335 0.423 3.17 12 210.2 220.0
65 6 3 0 40.971 81.943 0.426 3.14 12 159.2 124.9
66 2 1 7 41.018 82.037 0.426 3.14 12 226.3 251.9
67 5 4 -2 41.988 83.977 0.434 3.04 12 449.3 962.1
68 4 3 -5 42.008 84.017 0.434 3.04 12 253.2 305.4
69 7 1 -3 42.666 85.333 0.44 2.98 12 406.0 770.3
70 7 1 3 42.666 85.333 0.44 2.98 12 415.8 808.2
71 5 3 -4 42.673 85.346 0.44 2.98 12 182.2 155.1
72 7 0 4 42.673 85.346 0.44 2.98 6 208.1 101.1
73 7 2 -1 42.995 85.99 0.443 2.95 12 28.5 3.8
74 3 3 6 43.028 86.056 0.443 2.95 12 151.4 106.0
75 8 0 2 43.166 86.331 0.444 2.94 6 210.0 101.7
76 3 1 -7 43.376 86.753 0.446 2.93 12 306.1 429.9
77 6 2 4 43.848 87.697 0.45 2.89 12 228.3 236.6
78 7 2 2 44.34 88.68 0.454 2.86 12 154.3 106.9
79 6 1 5 44.36 88.72 0.454 2.86 12 160.0 115.0
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 1 1 0 8.226 16.452 5.3835 1294.7 17.8 18.1 5.6
2 1 0 2 11.254 22.508 3.94696 173.2 2.4 2.4 5.6
3 2 1 1 13.637 27.273 3.26717 6279.1 86.5 87.1 5.6
4 2 0 2 14.004 28.008 3.18312 3310.2 45.6 45.9 5.6
5 3 0 0 14.349 28.698 3.10817 3509.5 48.4 48.6 5.6
6 2 1 2 16.327 32.655 2.73999 5653.6 77.9 78.1 5.6
7 1 1 3 17.539 35.078 2.55609 7254.9 100.0 100.0 5.7
8 3 1 1 18.101 36.202 2.47924 5573.7 76.8 76.7 5.7
9 3 1 2 20.266 40.532 2.22383 1966.2 27.1 27.0 5.7
10 1 0 4 21.293 42.587 2.12114 347.8 4.8 4.8 5.7
11 3 2 1 21.763 43.527 2.07749 2000.2 27.6 27.3 5.7
12 4 0 2 22.01 44.019 2.05537 417.8 5.8 5.7 5.7
13 4 1 0 22.244 44.489 2.03477 542.4 7.5 7.4 5.7
14 2 2 3 22.965 45.93 1.97424 718.6 9.9 9.8 5.7
15 3 2 2 23.65 47.3 1.92018 2780.3 38.3 37.8 5.7
16 2 1 4 24.564 49.129 1.85291 1064.9 14.7 14.5 5.7
17 3 3 0 25.42 50.839 1.7945 244.9 3.4 3.3 5.8
18 4 2 1 26.486 52.971 1.72719 1049.6 14.5 14.2 5.8
19 5 0 2 26.698 53.397 1.71442 1070.8 14.8 14.5 5.8
20 3 1 4 27.539 55.077 1.66603 2477.6 34.2 33.4 5.8
21 5 1 1 27.928 55.856 1.64462 212.4 2.9 2.9 5.8
22 4 2 2 28.133 56.267 1.63359 1341.9 18.5 18.1 5.8
23 4 0 4 28.946 57.891 1.59156 929.1 12.8 12.5 5.8
24 2 1 5 29.545 59.091 1.56208 1393.9 19.2 18.7 5.8
25 6 0 0 29.713 59.425 1.55408 1248.9 17.2 16.7 5.8
26 3 2 4 30.31 60.621 1.52626 425.3 5.9 5.7 5.8
27 4 3 1 30.677 61.355 1.50975 714.4 9.8 9.5 5.8
28 5 2 0 31.057 62.114 1.49311 907.1 12.5 12.1 5.8
29 0 0 6 32.035 64.07 1.45217 571.5 7.9 7.6 5.9
30 3 1 5 32.209 64.419 1.44514 1091.7 15.0 14.5 5.9
31 5 0 4 32.939 65.877 1.41663 171.9 2.4 2.3 5.9
32 6 1 1 33.289 66.578 1.40341 282.6 3.9 3.7 5.9
33 1 1 6 33.325 66.651 1.40205 571.1 7.9 7.6 5.9
34 4 2 4 34.212 68.423 1.37 662.2 9.1 8.7 5.9
35 3 2 5 34.759 69.519 1.35106 621.0 8.6 8.2 5.9
36 5 2 3 35.455 70.911 1.32791 1126.9 15.5 14.8 5.9
37 5 3 1 35.801 71.603 1.31677 293.8 4.1 3.9 5.9
38 3 0 6 35.836 71.673 1.31565 149.1 2.1 2.0 5.9
39 6 2 1 37.029 74.058 1.27907 314.3 4.3 4.1 6.0
40 2 2 6 37.064 74.127 1.27804 127.0 1.8 1.7 6.0
41 5 3 2 37.206 74.412 1.27385 99.2 1.4 1.3 6.0
42 4 3 4 37.912 75.823 1.25362 143.9 2.0 1.9 6.0
43 4 2 5 38.438 76.875 1.23906 381.6 5.3 5.0 6.0
44 7 1 0 38.585 77.171 1.23506 357.3 4.9 4.6 6.0
45 4 4 3 39.109 78.217 1.22113 150.5 2.1 2.0 6.0
46 6 1 4 40.309 80.617 1.19072 266.7 3.7 3.4 6.1
47 5 4 1 40.634 81.267 1.18283 197.0 2.7 2.5 6.1
48 4 1 6 40.667 81.335 1.18202 236.3 3.3 3.0 6.1
49 6 3 0 40.971 81.943 1.17478 124.9 1.7 1.6 6.1
50 2 1 7 41.018 82.037 1.17367 251.9 3.5 3.2 6.1
51 5 4 2 41.988 83.977 1.15143 1267.5 17.5 16.2 6.1
52 7 1 3 42.666 85.333 1.13656 1834.7 25.3 23.4 6.1
53 3 3 6 43.028 86.056 1.12885 106.0 1.5 1.3 6.1
54 8 0 2 43.166 86.331 1.12596 101.7 1.4 1.3 6.1
55 3 1 7 43.376 86.753 1.12157 429.9 5.9 5.5 6.1
56 6 2 4 43.848 87.697 1.11192 236.6 3.3 3.0 6.2
57 6 1 5 44.36 88.72 1.10172 221.8 3.1 2.8 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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