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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ARGYRODITE
3, gamma, analogue
Ag(7)PSe(6)
Cubic F 4(-)3m Z = 4
R =0.0326 NR =1116
16 .4 .1900
Ref.Str.:
M. Evain, E. Gaudin, F. Boucher, V. Petricek, F. Taulelle (1998)
* Acta Cryst., B54, 376-383
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.838 alpha = 90.0
b = 10.838 beta = 90.0
c = 10.838 gamma = 90.0
Unit cell volume (cub. angs.) = 1273.06
Molar volume ( cub.cm/mol.) = 191.7
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.75 0.75 0.75 0.03 P = 1.00
2 0.8684 0.8684 0.8684 0.05 Se = 1.00
3 0.2298 0.2298 0.2298 0.06 Se = 0.25, Se = 0.0
4 0.5 0.5 0.5 0.08 Se = 1.00
5 0.0964 0.0964 0.266 0.21 Ag = 0.25, Ag = 0.0
6 0.0308 0.0308 0.2703 0.12 Ag = 0.26, Ag = 0.0
7 0.37 0.37 0.37 0.29 Ag = 0.22, Ag = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.75 0.75 0.75
2 2 0.8684 0.8684 0.8684
3 3 0.2298 0.2298 0.2298
4 4 0.5 0.5 0.5
5 5 0.0964 0.0964 0.266
6 6 0.0308 0.0308 0.2703
7 7 0.37 0.37 0.37
8 1 0.75 0.25 0.25
9 2 0.6316 0.1316 0.3684
10 3 0.2702 0.7702 0.7298
11 4 0.0 0.5 0.0
12 5 0.4036 0.9036 0.766
13 6 0.4692 0.9692 0.7703
14 7 0.13 0.63 0.87
15 1 0.25 0.25 0.75
16 2 0.1316 0.3684 0.6316
17 3 0.7702 0.7298 0.2702
18 4 0.5 0.0 0.0
19 5 0.9036 0.5964 0.234
20 6 0.9692 0.5308 0.2297
21 7 0.63 0.87 0.13
22 1 0.25 0.75 0.25
23 2 0.3684 0.6316 0.1316
24 3 0.7298 0.2702 0.7702
25 4 0.0 0.0 0.5
26 5 0.5964 0.4036 0.734
27 6 0.5308 0.4692 0.7297
28 7 0.87 0.13 0.63
29 2 0.1316 0.6316 0.3684
30 3 0.7702 0.2702 0.7298
31 5 0.9036 0.4036 0.766
32 6 0.9692 0.4692 0.7703
33 7 0.63 0.13 0.87
34 2 0.3684 0.1316 0.6316
35 3 0.7298 0.7702 0.2702
36 5 0.5964 0.9036 0.234
37 6 0.5308 0.9692 0.2297
38 7 0.87 0.63 0.13
39 2 0.6316 0.3684 0.1316
40 3 0.2702 0.7298 0.7702
41 5 0.4036 0.5964 0.734
42 6 0.4692 0.5308 0.7297
43 7 0.13 0.87 0.63
44 2 0.1316 0.1316 0.8684
45 3 0.7702 0.7702 0.2298
46 5 0.9036 0.9036 0.266
47 6 0.9692 0.9692 0.2703
48 7 0.63 0.63 0.37
49 2 0.3684 0.8684 0.3684
50 3 0.7298 0.2298 0.7298
51 5 0.5964 0.0964 0.766
52 6 0.5308 0.0308 0.7703
53 7 0.87 0.37 0.87
54 2 0.8684 0.6316 0.6316
55 3 0.2298 0.2702 0.2702
56 5 0.0964 0.4036 0.234
57 6 0.0308 0.4692 0.2297
58 7 0.37 0.13 0.13
59 2 0.8684 0.3684 0.3684
60 3 0.2298 0.7298 0.7298
61 5 0.0964 0.5964 0.766
62 6 0.0308 0.5308 0.7703
63 7 0.37 0.87 0.87
64 2 0.6316 0.8684 0.6316
65 3 0.2702 0.2298 0.2702
66 5 0.4036 0.0964 0.234
67 6 0.4692 0.0308 0.2297
68 7 0.13 0.37 0.13
69 2 0.6316 0.6316 0.8684
70 3 0.2702 0.2702 0.2298
71 5 0.4036 0.4036 0.266
72 6 0.4692 0.4692 0.2703
73 7 0.13 0.13 0.37
74 2 0.1316 0.8684 0.1316
75 3 0.7702 0.2298 0.7702
76 5 0.9036 0.0964 0.734
77 6 0.9692 0.0308 0.7297
78 7 0.63 0.37 0.63
79 2 0.8684 0.1316 0.1316
80 3 0.2298 0.7702 0.7702
81 5 0.0964 0.9036 0.734
82 6 0.0308 0.9692 0.7297
83 7 0.37 0.63 0.63
84 2 0.3684 0.3684 0.8684
85 3 0.7298 0.7298 0.2298
86 5 0.5964 0.5964 0.266
87 6 0.5308 0.5308 0.2703
88 7 0.87 0.87 0.37
89 5 0.0964 0.266 0.0964
90 5 0.266 0.0964 0.0964
91 6 0.0308 0.2703 0.0308
92 6 0.2703 0.0308 0.0308
93 5 0.9036 0.766 0.4036
94 5 0.766 0.4036 0.9036
95 6 0.9692 0.7703 0.4692
96 6 0.7703 0.4692 0.9692
97 5 0.5964 0.234 0.9036
98 5 0.234 0.9036 0.5964
99 6 0.5308 0.2297 0.9692
100 6 0.2297 0.9692 0.5308
101 5 0.4036 0.734 0.5964
102 5 0.734 0.5964 0.4036
103 6 0.4692 0.7297 0.5308
104 6 0.7297 0.5308 0.4692
105 5 0.4036 0.766 0.9036
106 5 0.766 0.9036 0.4036
107 6 0.4692 0.7703 0.9692
108 6 0.7703 0.9692 0.4692
109 5 0.9036 0.234 0.5964
110 5 0.234 0.5964 0.9036
111 6 0.9692 0.2297 0.5308
112 6 0.2297 0.5308 0.9692
113 5 0.5964 0.734 0.4036
114 5 0.734 0.4036 0.5964
115 6 0.5308 0.7297 0.4692
116 6 0.7297 0.4692 0.5308
117 5 0.9036 0.266 0.9036
118 5 0.266 0.9036 0.9036
119 6 0.9692 0.2703 0.9692
120 6 0.2703 0.9692 0.9692
121 5 0.0964 0.766 0.5964
122 5 0.766 0.5964 0.0964
123 6 0.0308 0.7703 0.5308
124 6 0.7703 0.5308 0.0308
125 5 0.4036 0.234 0.0964
126 5 0.234 0.0964 0.4036
127 6 0.4692 0.2297 0.0308
128 6 0.2297 0.0308 0.4692
129 5 0.5964 0.766 0.0964
130 5 0.766 0.0964 0.5964
131 6 0.5308 0.7703 0.0308
132 6 0.7703 0.0308 0.5308
133 5 0.0964 0.234 0.4036
134 5 0.234 0.4036 0.0964
135 6 0.0308 0.2297 0.4692
136 6 0.2297 0.4692 0.0308
137 5 0.4036 0.266 0.4036
138 5 0.266 0.4036 0.4036
139 6 0.4692 0.2703 0.4692
140 6 0.2703 0.4692 0.4692
141 5 0.0964 0.734 0.9036
142 5 0.734 0.9036 0.0964
143 6 0.0308 0.7297 0.9692
144 6 0.7297 0.9692 0.0308
145 5 0.9036 0.734 0.0964
146 5 0.734 0.0964 0.9036
147 6 0.9692 0.7297 0.0308
148 6 0.7297 0.0308 0.9692
149 5 0.5964 0.266 0.5964
150 5 0.266 0.5964 0.5964
151 6 0.5308 0.2703 0.5308
152 6 0.2703 0.5308 0.5308
X-ray density (g/cm cub.) = 6.58
MU (1/cm) = 1097.849 Mass attenuation coefficient (cm**2/g) = 166.906
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 P 2.916 4
2.223 2
2.223 2
2.223 2
2.223 2
2 Se 4.632 15
4.4733 4
4.4733 4
4.4733 4
4.0335 2
4.196 3
4.4558 3
3.6301 2
4.4558 3
3.6301 2
3.6301 2
4.0335 2
4.196 3
4.0335 2
4.196 3
4.4558 3
3 Se ,Se 4.632 12
4.5806 4
4.5806 4
4.5806 4
4.196 2
4.4558 2
0.6192 3
4.4558 2
0.6192 3
0.6192 3
4.196 2
4.196 2
4.4558 2
4 Se 4.632 24
4.4733 2
4.5806 3
4.4733 2
4.5806 3
4.4733 2
4.5806 3
4.4733 2
4.5806 3
4.4733 2
4.5806 3
4.4733 2
4.5806 3
4.4733 2
4.5806 3
4.4733 2
4.5806 3
4.4733 2
4.5806 3
4.4733 2
4.5806 3
4.4733 2
4.5806 3
4.4733 2
4.5806 3
5 Ag ,Ag 3.672 7
2.082 3
2.9351 4
2.375 3
2.375 3
2.6926 3
2.8936 2
2.8936 2
6 Ag ,Ag 3.672 6
3.0815 3
2.5339 4
3.374 3
3.374 3
2.5594 2
2.5594 2
7 Ag ,Ag 3.672 5
2.6318 3
2.4404 4
2.1561 3
2.1561 3
2.1561 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 1 7.071 14.142 0.08 129.02 8 174.8 1945.8
2 2 0 0 8.172 16.344 0.092 96.04 6 13.3 6.3
3 2 2 0 11.597 23.194 0.13 46.61 12 19.9 13.7
4 1 1 3 13.634 27.268 0.153 33.15 24 159.4 1247.5
5 2 2 2 14.253 28.506 0.16 30.17 8 855.6 10901.4
6 4 0 0 16.516 33.033 0.185 21.98 6 29.1 6.9
7 3 3 1 18.047 36.094 0.201 18.11 24 89.3 213.7
8 4 2 0 18.533 37.065 0.206 17.09 24 257.1 1672.4
9 2 2 4 20.376 40.752 0.226 13.85 24 243.6 1217.2
10 1 1 5 21.673 43.345 0.24 12.06 24 397.1 2817.0
11 3 3 3 21.673 43.345 0.24 12.06 8 613.7 2242.6
12 4 4 0 23.706 47.412 0.261 9.85 12 830.7 5033.4
13 5 3 1 24.864 49.728 0.273 8.84 48 211.7 1173.5
14 4 4 2 25.241 50.483 0.277 8.54 24 115.7 169.3
15 6 0 0 25.241 50.483 0.277 8.54 6 231.1 168.9
16 6 2 0 26.712 53.423 0.292 7.51 24 121.9 165.3
17 3 3 5 27.778 55.557 0.303 6.87 24 187.4 357.0
18 2 2 6 28.128 56.256 0.306 6.68 24 394.5 1538.6
19 4 4 4 29.499 58.997 0.32 6.0 8 181.6 97.7
20 1 1 7 30.501 61.002 0.329 5.56 24 174.5 251.0
21 5 5 1 30.501 61.002 0.329 5.56 24 51.8 22.1
22 6 4 0 30.831 61.662 0.333 5.43 24 33.4 9.0
23 6 4 2 32.131 64.262 0.345 4.96 48 153.6 346.9
24 5 5 3 33.087 66.175 0.354 4.66 24 209.3 302.1
25 7 3 1 33.087 66.175 0.354 4.66 48 133.9 247.5
26 8 0 0 34.651 69.302 0.369 4.23 6 732.8 840.9
27 3 3 7 35.574 71.148 0.378 4.01 24 130.2 100.8
28 4 4 6 35.879 71.758 0.38 3.95 24 195.6 223.6
29 8 2 0 35.879 71.758 0.38 3.95 24 50.4 14.8
30 2 2 8 37.09 74.18 0.391 3.7 24 198.7 216.6
31 6 6 0 37.09 74.18 0.391 3.7 12 367.0 369.4
32 5 5 5 37.988 75.977 0.4 3.55 8 453.9 360.6
33 7 5 1 37.988 75.977 0.4 3.55 48 163.5 280.8
34 6 6 2 38.286 76.573 0.402 3.5 24 410.5 872.7
35 8 4 0 39.471 78.942 0.413 3.32 24 236.4 275.0
36 1 1 9 40.353 80.706 0.42 3.21 24 236.1 265.1
37 7 5 3 40.353 80.706 0.42 3.21 48 201.9 387.7
38 8 4 2 40.646 81.293 0.423 3.18 48 103.7 101.3
39 6 6 4 41.814 83.628 0.433 3.06 24 58.4 15.4
40 9 3 1 42.686 85.373 0.44 2.98 48 170.6 256.6
41 4 4 8 44.136 88.272 0.452 2.88 24 531.5 1203.1
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 1 7.071 14.142 6.25732 1945.8 17.8 18.0 5.6
2 1 1 3 13.634 27.268 3.26778 1247.5 11.4 11.5 5.6
3 2 2 2 14.253 28.506 3.12866 10901.4 100.0 100.0 5.6
4 3 3 1 18.047 36.094 2.48641 213.7 2.0 1.9 5.7
5 4 2 0 18.533 37.065 2.42345 1672.4 15.3 15.2 5.7
6 2 2 4 20.376 40.752 2.2123 1217.2 11.2 11.0 5.7
7 1 1 5 21.673 43.345 2.08577 5059.5 46.4 45.8 5.7
8 4 4 0 23.706 47.412 1.91591 5033.4 46.2 45.3 5.7
9 5 3 1 24.864 49.728 1.83196 1173.5 10.8 10.5 5.7
10 4 4 2 25.241 50.483 1.80633 338.1 3.1 3.0 5.8
11 6 2 0 26.712 53.423 1.71364 165.3 1.5 1.5 5.8
12 3 3 5 27.778 55.557 1.65278 357.0 3.3 3.2 5.8
13 2 2 6 28.128 56.256 1.63389 1538.6 14.1 13.7 5.8
14 1 1 7 30.501 61.002 1.51762 273.1 2.5 2.4 5.8
15 6 4 2 32.131 64.262 1.44829 346.9 3.2 3.1 5.9
16 5 5 3 33.087 66.175 1.41099 549.7 5.0 4.8 5.9
17 8 0 0 34.651 69.302 1.35475 840.9 7.7 7.3 5.9
18 4 4 6 35.879 71.758 1.3143 238.4 2.2 2.1 5.9
19 6 6 0 37.09 74.18 1.27727 586.0 5.4 5.1 6.0
20 5 5 5 37.988 75.977 1.25146 641.4 5.9 5.5 6.0
21 6 6 2 38.286 76.573 1.2432 872.7 8.0 7.5 6.0
22 8 4 0 39.471 78.942 1.21173 275.0 2.5 2.4 6.0
23 7 5 3 40.353 80.706 1.18963 652.8 6.0 5.6 6.1
24 9 3 1 42.686 85.373 1.13613 256.6 2.4 2.2 6.1
25 4 4 8 44.136 88.272 1.10615 1203.1 11.0 10.1 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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