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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ARSENOPYRITE
2, t-arsenopyrite, f-arsenopyrite
FeAsS
Monoclinic P 2(1)/c Z = 4
P2(1)/c
10 .1 .14
Ref.Str.:
Bindi L., Moelo Y., Leone P., Suchaud M. (2012)
* Canad. Mineral., 50, 471-479
R: from La Roche-Balue Quarry, Loire-Atlantique, France.
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.7612 alpha = 90.0
b = 5.6841 beta = 111.72
c = 5.7674 gamma = 90.0
Unit cell volume (cub. angs.) = 175.46
Molar volume ( cub.cm/mol.) = 26.42
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.2835 0.9936 0.2943 0.0 Fe = 1.00
2 0.1475 0.1305 0.8694 0.0 As = 1.00
3 0.6551 0.1311 0.3211 0.0 S = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.2835 0.9936 0.2943
2 2 0.1475 0.1305 0.8694
3 3 0.6551 0.1311 0.3211
4 1 0.7165 0.4936 0.2057
5 2 0.8525 0.6306 0.6306
6 3 0.3449 0.6311 0.1789
7 1 0.2835 0.5064 0.7943
8 2 0.1475 0.3695 0.3694
9 3 0.6551 0.3689 0.8211
10 1 0.7165 0.0064 0.7057
11 2 0.8525 0.8694 0.1306
12 3 0.3449 0.8689 0.6789
X-ray density (g/cm cub.) = 6.16
MU (1/cm) = 639.525 Mass attenuation coefficient (cm**2/g) = 103.783
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 3.252 6
2.4093 2
2.2299 3
2.2332 3
2.3703 2
2.4123 2
2.2287 3
2 As 4.584 15
3.1147 3
4.506 3
3.3773 3
3.3359 2
3.3359 2
3.3276 3
3.3222 3
3.1874 2
3.1874 2
3.327 3
3.0618 3
4.055 2
3.0422 2
4.229 2
2.3743 3
3 S 4.476 14
3.3773 2
3.1147 2
3.3222 2
3.3276 2
3.2953 3
3.2953 3
3.0618 2
3.327 2
3.1848 3
3.1848 3
2.3743 2
4.0253 3
3.5218 3
3.7728 3
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 0 0 9.621 19.241 0.093 68.69 2 21.6 208.3
2 0 1 1 13.263 26.526 0.128 35.15 4 14.0 89.3
3 1 1 0 13.27 26.541 0.128 35.1 4 32.6 485.3
4 1 1 -1 14.168 28.336 0.137 30.55 4 57.3 1304.1
5 1 0 -2 18.253 36.507 0.175 17.67 2 72.7 607.5
6 0 2 0 18.344 36.688 0.176 17.48 2 72.1 589.8
7 1 1 1 18.55 37.101 0.178 17.05 4 31.6 221.6
8 0 0 2 19.505 39.009 0.187 15.26 2 106.0 1113.9
9 2 0 0 19.527 39.053 0.187 15.22 2 121.6 1461.8
10 1 1 -2 20.52 41.039 0.196 13.63 4 47.6 401.4
11 2 1 -1 20.535 41.071 0.196 13.61 4 45.3 363.0
12 0 2 1 20.871 41.741 0.199 13.13 4 42.8 313.0
13 1 2 0 20.876 41.752 0.199 13.12 4 19.2 62.9
14 1 2 -1 21.49 42.979 0.205 12.29 4 140.5 3155.3
15 0 1 2 21.661 43.321 0.206 12.08 4 99.1 1541.8
16 2 1 0 21.681 43.361 0.207 12.05 4 104.1 1696.9
17 2 0 -2 22.022 44.044 0.21 11.64 2 40.3 122.6
18 2 1 -2 23.994 47.988 0.227 9.58 4 51.7 332.6
19 1 2 1 24.767 49.534 0.234 8.92 4 7.3 6.1
20 1 0 2 25.157 50.314 0.238 8.61 2 115.1 741.3
21 1 2 -2 26.361 52.722 0.248 7.74 4 22.2 49.6
22 2 2 -1 26.374 52.748 0.248 7.73 4 35.4 125.7
23 1 1 2 26.955 53.91 0.253 7.35 4 16.8 26.8
24 2 1 1 26.968 53.936 0.253 7.35 4 62.7 375.7
25 0 2 2 27.312 54.624 0.256 7.14 4 59.1 323.7
26 2 2 0 27.329 54.658 0.257 7.13 4 63.0 367.9
27 3 0 -2 29.263 58.526 0.273 6.11 2 49.2 96.1
28 2 2 -2 29.31 58.62 0.274 6.08 4 77.1 469.7
29 1 1 -3 29.439 58.878 0.275 6.02 4 128.4 1290.7
30 3 1 -1 29.471 58.942 0.275 6.01 4 139.2 1513.1
31 0 3 1 30.049 60.097 0.28 5.75 4 55.8 233.0
32 1 3 0 30.053 60.105 0.28 5.75 4 19.6 28.7
33 3 0 0 30.09 60.181 0.28 5.73 2 9.8 3.6
34 1 3 -1 30.527 61.055 0.284 5.55 4 95.7 661.3
35 2 1 -3 30.879 61.759 0.287 5.41 4 66.4 309.8
36 3 1 -2 30.899 61.798 0.287 5.41 4 43.3 131.9
37 0 1 3 31.666 63.332 0.293 5.12 4 25.7 44.0
38 3 1 0 31.701 63.401 0.294 5.11 4 20.2 27.0
39 1 2 2 31.933 63.866 0.296 5.03 4 42.7 119.3
40 2 2 1 31.944 63.889 0.296 5.03 4 55.9 203.7
41 1 3 1 33.168 66.336 0.306 4.63 4 155.5 1456.5
42 2 0 2 33.573 67.145 0.309 4.52 2 158.6 738.4
43 1 2 -3 34.195 68.39 0.314 4.35 4 57.7 188.3
44 3 2 -1 34.225 68.449 0.314 4.34 4 65.3 240.1
45 1 3 -2 34.51 69.019 0.317 4.27 4 39.5 86.5
46 2 3 -1 34.521 69.041 0.317 4.26 4 24.9 34.5
47 2 1 2 35.096 70.192 0.321 4.12 4 3.8 0.8
48 0 3 2 35.326 70.652 0.323 4.07 4 68.0 244.8
49 2 3 0 35.34 70.681 0.323 4.06 4 76.5 309.0
50 2 2 -3 35.529 71.058 0.325 4.02 4 47.7 118.8
51 3 2 -2 35.547 71.094 0.325 4.02 4 1.9 0.2
52 3 1 -3 35.735 71.47 0.326 3.98 4 116.1 696.4
53 0 2 3 36.264 72.528 0.331 3.86 4 59.0 175.0
54 3 2 0 36.296 72.593 0.331 3.86 4 40.3 81.4
55 2 3 -2 37.076 74.152 0.337 3.71 4 36.2 63.2
56 1 1 3 37.196 74.392 0.338 3.68 4 16.3 12.6
57 3 1 1 37.225 74.449 0.338 3.68 4 10.7 5.5
58 1 0 -4 38.718 77.437 0.35 3.43 2 16.1 5.8
59 2 0 -4 38.788 77.576 0.35 3.42 2 21.0 9.8
60 4 0 -2 38.83 77.661 0.351 3.41 2 25.0 13.9
61 0 4 0 39.009 78.019 0.352 3.39 2 56.8 71.1
62 1 3 2 39.44 78.881 0.355 3.33 4 9.7 4.1
63 2 3 1 39.451 78.902 0.355 3.33 4 22.7 22.3
64 2 2 2 39.515 79.03 0.356 3.32 4 25.4 27.8
65 3 2 -3 40.129 80.258 0.36 3.24 4 70.5 209.4
66 1 1 -4 40.165 80.329 0.361 3.23 4 37.4 58.9
67 4 1 -1 40.217 80.434 0.361 3.23 4 14.5 8.9
68 2 1 -4 40.234 80.467 0.361 3.23 4 53.3 118.9
69 4 1 -2 40.275 80.551 0.361 3.22 4 51.7 112.0
70 0 4 1 40.633 81.266 0.364 3.18 4 5.2 1.1
71 1 4 0 40.636 81.273 0.364 3.18 4 43.4 77.9
72 1 4 -1 41.054 82.109 0.367 3.13 4 15.0 9.2
73 1 3 -3 41.535 83.07 0.371 3.08 4 24.0 23.1
74 1 2 3 41.54 83.08 0.371 3.08 4 108.1 468.4
75 3 3 -1 41.563 83.125 0.371 3.08 4 18.6 13.8
76 3 2 1 41.568 83.136 0.371 3.08 4 103.9 431.9
77 0 0 4 41.895 83.79 0.373 3.05 2 62.4 77.1
78 4 0 0 41.95 83.901 0.374 3.04 2 54.1 57.9
79 3 0 -4 42.1 84.2 0.375 3.03 2 39.3 30.4
80 2 3 -3 42.792 85.585 0.38 2.97 4 15.9 9.8
81 3 3 -2 42.81 85.619 0.38 2.97 4 38.0 55.6
82 0 1 4 43.319 86.638 0.384 2.93 4 29.2 32.6
83 4 1 0 43.374 86.748 0.384 2.93 4 49.5 93.0
84 1 4 1 43.432 86.865 0.384 2.92 4 3.9 0.6
85 0 3 3 43.492 86.984 0.385 2.92 4 66.3 166.5
86 3 3 0 43.523 87.046 0.385 2.92 4 19.2 14.0
87 3 1 -4 43.523 87.047 0.385 2.92 4 32.2 39.2
88 4 1 -3 43.547 87.095 0.385 2.91 4 42.2 67.4
89 3 0 2 44.241 88.482 0.39 2.87 2 43.6 35.4
90 1 2 -4 44.444 88.888 0.391 2.86 4 48.4 86.9
91 4 2 -1 44.495 88.991 0.392 2.85 4 44.3 72.8
92 2 2 -4 44.512 89.024 0.392 2.85 4 47.8 84.9
93 4 2 -2 44.553 89.106 0.392 2.85 4 59.4 130.9
94 1 4 -2 44.674 89.348 0.393 2.85 4 16.3 9.8
95 2 4 -1 44.684 89.369 0.393 2.84 4 13.6 6.8
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 0 0 9.621 19.241 5.35214 208.3 6.4 6.6 5.6
2 1 1 0 13.27 26.541 3.89661 574.5 17.7 18.0 5.6
3 1 1 -1 14.168 28.336 3.65431 1304.1 40.3 40.8 5.6
4 1 0 -2 18.253 36.507 2.85568 607.5 18.8 18.9 5.7
5 0 2 0 18.344 36.688 2.84205 589.8 18.2 18.3 5.7
6 1 1 1 18.55 37.101 2.81153 221.6 6.8 6.9 5.7
7 2 0 0 19.527 39.053 2.67607 2575.7 79.5 79.9 5.7
8 1 1 -2 20.52 41.039 2.55175 764.4 23.6 23.7 5.7
9 0 2 1 20.871 41.741 2.5107 375.9 11.6 11.6 5.7
10 1 2 -1 21.49 42.979 2.44166 3155.3 97.4 97.5 5.7
11 2 1 0 21.681 43.361 2.42116 3238.7 100.0 100.0 5.7
12 2 0 -2 22.022 44.044 2.38548 122.6 3.8 3.8 5.7
13 2 1 -2 23.994 47.988 2.19962 332.6 10.3 10.2 5.7
14 1 0 2 25.157 50.314 2.10412 741.3 22.9 22.7 5.8
15 2 2 -1 26.374 52.748 2.01352 175.3 5.4 5.4 5.8
16 2 1 1 26.968 53.936 1.97239 402.5 12.4 12.3 5.8
17 2 2 0 27.329 54.658 1.9483 691.7 21.4 21.1 5.8
18 3 0 -2 29.263 58.526 1.82984 96.1 3.0 2.9 5.8
19 2 2 -2 29.31 58.62 1.82716 469.7 14.5 14.2 5.8
20 1 1 -3 29.439 58.878 1.81987 1290.7 39.9 39.1 5.8
21 3 1 -1 29.471 58.942 1.81807 1513.1 46.7 45.8 5.8
22 0 3 1 30.049 60.097 1.7863 261.7 8.1 7.9 5.8
23 1 3 -1 30.527 61.055 1.76092 661.3 20.4 20.0 5.8
24 2 1 -3 30.879 61.759 1.7428 441.7 13.6 13.3 5.8
25 0 1 3 31.666 63.332 1.70384 44.0 1.4 1.3 5.9
26 2 2 1 31.944 63.889 1.69055 323.0 10.0 9.7 5.9
27 1 3 1 33.168 66.336 1.63492 1456.5 45.0 43.6 5.9
28 2 0 2 33.573 67.145 1.61749 738.4 22.8 22.1 5.9
29 1 2 -3 34.195 68.39 1.59153 188.3 5.8 5.6 5.9
30 3 2 -1 34.225 68.449 1.59033 240.1 7.4 7.2 5.9
31 1 3 -2 34.51 69.019 1.5788 120.9 3.7 3.6 5.9
32 2 3 0 35.34 70.681 1.54635 553.8 17.1 16.5 5.9
33 2 2 -3 35.529 71.058 1.53922 119.0 3.7 3.5 5.9
34 3 1 -3 35.735 71.47 1.53151 696.4 21.5 20.7 5.9
35 0 2 3 36.264 72.528 1.51218 175.0 5.4 5.2 5.9
36 3 2 0 36.296 72.593 1.51101 81.4 2.5 2.4 6.0
37 2 3 -2 37.076 74.152 1.48365 63.2 2.0 1.9 6.0
38 0 4 0 39.009 78.019 1.42103 71.1 2.2 2.1 6.0
39 3 2 -3 40.129 80.258 1.38782 209.4 6.5 6.1 6.0
40 1 1 -4 40.165 80.329 1.38679 58.9 1.8 1.7 6.0
41 2 1 -4 40.234 80.467 1.38482 127.8 3.9 3.7 6.0
42 4 1 -2 40.275 80.551 1.38362 112.0 3.5 3.3 6.1
43 1 4 0 40.636 81.273 1.37344 79.0 2.4 2.3 6.1
44 1 2 3 41.54 83.08 1.34882 937.1 28.9 27.1 6.1
45 0 0 4 41.895 83.79 1.33947 77.1 2.4 2.2 6.1
46 4 0 0 41.95 83.901 1.33803 57.9 1.8 1.7 6.1
47 3 3 -2 42.81 85.619 1.31623 65.4 2.0 1.9 6.1
48 0 1 4 43.319 86.638 1.30376 32.6 1.0 0.9 6.1
49 4 1 0 43.374 86.748 1.30243 93.0 2.9 2.7 6.1
50 0 3 3 43.492 86.984 1.29961 166.5 5.1 4.8 6.1
51 4 1 -3 43.547 87.095 1.29829 120.6 3.7 3.5 6.1
52 3 0 2 44.241 88.482 1.28206 35.4 1.1 1.0 6.2
53 1 2 -4 44.444 88.888 1.27742 86.9 2.7 2.5 6.2
54 2 2 -4 44.512 89.024 1.27587 157.7 4.9 4.5 6.2
55 4 2 -2 44.553 89.106 1.27494 130.9 4.0 3.7 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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