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
5, gamma, analogue, at 353'C
Cu(7)PSe(6)
Cubic F 4(-)3m Z = 4
R =0.0201 NR =368
26 .6 .1900
Ref.Str.:
E. Gaudin, F. Boucher, V. Petricek, F. Taulelle and M. Evain (2000)
* Acta Cryst., B56, 402-408
Reserv:
The argyrodite-type ionic conductors. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.113 alpha = 90.0
b = 10.113 beta = 90.0
c = 10.113 gamma = 90.0
Unit cell volume (cub. angs.) = 1034.28
Molar volume ( cub.cm/mol.) = 155.75
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 0.01 P = 1.00
2 0.8758 0.8758 0.8758 0.02 Se = 1.00
3 0.25 0.25 0.25 0.03 Se = 1.00
4 0.5 0.5 0.5 0.03 Se = 1.00
5 0.0787 0.0787 0.2673 0.05 Cu = 0.31, Cu = 0.0
6 0.016 0.016 0.2757 0.07 Cu = 0.18, Cu = 0.0
7 0.1286 0.1286 0.3714 0.24 Cu = 0.27, Cu = 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 0.8758 0.8758 0.8758
3 3 0.25 0.25 0.25
4 4 0.5 0.5 0.5
5 5 0.0787 0.0787 0.2673
6 6 0.016 0.016 0.2757
7 7 0.1286 0.1286 0.3714
8 1 0.75 0.25 0.25
9 2 0.6242 0.1242 0.3758
10 3 0.25 0.75 0.75
11 4 0.0 0.5 0.0
12 5 0.4213 0.9213 0.7673
13 6 0.484 0.984 0.7757
14 7 0.3714 0.8714 0.8714
15 1 0.25 0.25 0.75
16 2 0.1242 0.3758 0.6242
17 3 0.75 0.75 0.25
18 4 0.5 0.0 0.0
19 5 0.9213 0.5787 0.2327
20 6 0.984 0.516 0.2243
21 7 0.8714 0.6286 0.1286
22 1 0.25 0.75 0.25
23 2 0.3758 0.6242 0.1242
24 3 0.75 0.25 0.75
25 4 0.0 0.0 0.5
26 5 0.5787 0.4213 0.7327
27 6 0.516 0.484 0.7243
28 7 0.6286 0.3714 0.6286
29 2 0.1242 0.6242 0.3758
30 5 0.9213 0.4213 0.7673
31 6 0.984 0.484 0.7757
32 7 0.8714 0.3714 0.8714
33 2 0.3758 0.1242 0.6242
34 5 0.5787 0.9213 0.2327
35 6 0.516 0.984 0.2243
36 7 0.6286 0.8714 0.1286
37 2 0.6242 0.3758 0.1242
38 5 0.4213 0.5787 0.7327
39 6 0.484 0.516 0.7243
40 7 0.3714 0.6286 0.6286
41 2 0.1242 0.1242 0.8758
42 5 0.9213 0.9213 0.2673
43 6 0.984 0.984 0.2757
44 7 0.8714 0.8714 0.3714
45 2 0.3758 0.8758 0.3758
46 5 0.5787 0.0787 0.7673
47 6 0.516 0.016 0.7757
48 7 0.6286 0.1286 0.8714
49 2 0.8758 0.6242 0.6242
50 5 0.0787 0.4213 0.2327
51 6 0.016 0.484 0.2243
52 7 0.1286 0.3714 0.1286
53 2 0.8758 0.3758 0.3758
54 5 0.0787 0.5787 0.7673
55 6 0.016 0.516 0.7757
56 7 0.1286 0.6286 0.8714
57 2 0.6242 0.8758 0.6242
58 5 0.4213 0.0787 0.2327
59 6 0.484 0.016 0.2243
60 7 0.3714 0.1286 0.1286
61 2 0.6242 0.6242 0.8758
62 5 0.4213 0.4213 0.2673
63 6 0.484 0.484 0.2757
64 7 0.3714 0.3714 0.3714
65 2 0.1242 0.8758 0.1242
66 5 0.9213 0.0787 0.7327
67 6 0.984 0.016 0.7243
68 7 0.8714 0.1286 0.6286
69 2 0.8758 0.1242 0.1242
70 5 0.0787 0.9213 0.7327
71 6 0.016 0.984 0.7243
72 7 0.1286 0.8714 0.6286
73 2 0.3758 0.3758 0.8758
74 5 0.5787 0.5787 0.2673
75 6 0.516 0.516 0.2757
76 7 0.6286 0.6286 0.3714
77 5 0.0787 0.2673 0.0787
78 5 0.2673 0.0787 0.0787
79 6 0.016 0.2757 0.016
80 6 0.2757 0.016 0.016
81 5 0.9213 0.7673 0.4213
82 5 0.7673 0.4213 0.9213
83 6 0.984 0.7757 0.484
84 6 0.7757 0.484 0.984
85 5 0.5787 0.2327 0.9213
86 5 0.2327 0.9213 0.5787
87 6 0.516 0.2243 0.984
88 6 0.2243 0.984 0.516
89 5 0.4213 0.7327 0.5787
90 5 0.7327 0.5787 0.4213
91 6 0.484 0.7243 0.516
92 6 0.7243 0.516 0.484
93 5 0.4213 0.7673 0.9213
94 5 0.7673 0.9213 0.4213
95 6 0.484 0.7757 0.984
96 6 0.7757 0.984 0.484
97 5 0.9213 0.2327 0.5787
98 5 0.2327 0.5787 0.9213
99 6 0.984 0.2243 0.516
100 6 0.2243 0.516 0.984
101 5 0.5787 0.7327 0.4213
102 5 0.7327 0.4213 0.5787
103 6 0.516 0.7243 0.484
104 6 0.7243 0.484 0.516
105 5 0.9213 0.2673 0.9213
106 5 0.2673 0.9213 0.9213
107 6 0.984 0.2757 0.984
108 6 0.2757 0.984 0.984
109 5 0.0787 0.7673 0.5787
110 5 0.7673 0.5787 0.0787
111 6 0.016 0.7757 0.516
112 6 0.7757 0.516 0.016
113 5 0.4213 0.2327 0.0787
114 5 0.2327 0.0787 0.4213
115 6 0.484 0.2243 0.016
116 6 0.2243 0.016 0.484
117 5 0.5787 0.7673 0.0787
118 5 0.7673 0.0787 0.5787
119 6 0.516 0.7757 0.016
120 6 0.7757 0.016 0.516
121 5 0.0787 0.2327 0.4213
122 5 0.2327 0.4213 0.0787
123 6 0.016 0.2243 0.484
124 6 0.2243 0.484 0.016
125 5 0.4213 0.2673 0.4213
126 5 0.2673 0.4213 0.4213
127 6 0.484 0.2757 0.484
128 6 0.2757 0.484 0.484
129 5 0.0787 0.7327 0.9213
130 5 0.7327 0.9213 0.0787
131 6 0.016 0.7243 0.984
132 6 0.7243 0.984 0.016
133 5 0.9213 0.7327 0.0787
134 5 0.7327 0.0787 0.9213
135 6 0.984 0.7243 0.016
136 6 0.7243 0.016 0.984
137 5 0.5787 0.2673 0.5787
138 5 0.2673 0.5787 0.5787
139 6 0.516 0.2757 0.516
140 6 0.2757 0.516 0.516
X-ray density (g/cm cub.) = 6.09
MU (1/cm) = 443.708 Mass attenuation coefficient (cm**2/g) = 72.806
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 P 2.916 4
2.2028 2
2.2028 2
2.2028 2
2.2028 2
2 Se 4.632 12
4.1903 3
4.195 4
4.1903 3
4.195 4
4.1903 3
4.195 4
3.5537 2
3.5972 2
3.5972 2
3.5972 2
3.5537 2
3.5537 2
3 Se 4.632 16
4.3791 4
4.1903 2
4.3791 4
4.1903 2
4.3791 4
4.1903 2
4.3791 4
4.1903 2
4.1903 2
4.1903 2
4.1903 2
4.1903 2
4.1903 2
4.1903 2
4.1903 2
4.1903 2
4 Se 4.632 16
4.3791 3
4.195 2
4.3791 3
4.195 2
4.3791 3
4.195 2
4.3791 3
4.195 2
4.195 2
4.195 2
4.195 2
4.195 2
4.195 2
4.195 2
4.195 2
4.195 2
5 Cu ,Cu 3.492 4
2.4562 3
2.6086 4
2.5529 2
2.5529 2
6 Cu ,Cu 3.492 4
3.3567 3
2.2799 4
2.3571 2
2.3571 2
7 Cu ,Cu 3.492 2
2.1265 3
2.2526 4
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 7.581 15.162 0.086 111.96 8 57.8 280.2
2 2 0 0 8.762 17.524 0.099 83.25 6 35.9 60.1
3 2 2 0 12.441 24.882 0.14 40.22 12 120.1 651.3
4 1 1 3 14.633 29.265 0.164 28.52 24 212.3 2885.1
5 2 2 2 15.299 30.597 0.171 25.93 8 686.3 9132.5
6 4 0 0 17.738 35.477 0.198 18.81 6 76.6 61.9
7 3 3 1 19.391 38.781 0.216 15.46 24 69.4 167.2
8 4 2 0 19.915 39.831 0.221 14.57 24 89.2 260.0
9 2 2 4 21.91 43.819 0.242 11.77 24 252.1 1678.4
10 1 1 5 23.314 46.629 0.257 10.23 24 383.0 3367.5
11 3 3 3 23.314 46.629 0.257 10.23 8 507.7 1971.9
12 4 4 0 25.523 51.045 0.28 8.33 12 761.6 5419.0
13 5 3 1 26.783 53.566 0.292 7.46 48 130.5 570.2
14 4 4 2 27.194 54.388 0.297 7.21 24 75.4 91.9
15 6 0 0 27.194 54.388 0.297 7.21 6 260.0 273.3
16 6 2 0 28.798 57.596 0.313 6.33 24 177.5 447.3
17 3 3 5 29.964 59.929 0.324 5.79 24 203.4 537.3
18 2 2 6 30.347 60.694 0.328 5.63 24 379.9 1821.7
19 4 4 4 31.85 63.701 0.343 5.06 8 135.5 69.5
20 1 1 7 32.952 65.905 0.353 4.7 24 106.1 118.8
21 5 5 1 32.952 65.905 0.353 4.7 24 77.8 63.8
22 6 4 0 33.316 66.631 0.357 4.59 24 3.5 0.1
23 6 4 2 34.749 69.498 0.37 4.21 48 107.3 217.4
24 5 5 3 35.807 71.613 0.38 3.96 24 203.2 366.8
25 7 3 1 35.807 71.613 0.38 3.96 48 154.2 422.6
26 8 0 0 37.542 75.083 0.396 3.62 6 595.2 719.7
27 3 3 7 38.569 77.138 0.405 3.45 24 66.7 34.5
28 4 4 6 38.909 77.819 0.408 3.4 24 65.4 32.7
29 8 2 0 38.909 77.819 0.408 3.4 24 41.7 13.3
30 2 2 8 40.263 80.527 0.42 3.22 24 222.4 357.7
31 6 6 0 40.263 80.527 0.42 3.22 12 394.2 561.8
32 5 5 5 41.272 82.543 0.428 3.11 8 399.8 371.6
33 7 5 1 41.272 82.543 0.428 3.11 48 222.1 688.3
34 6 6 2 41.607 83.213 0.431 3.08 24 413.6 1180.2
35 8 4 0 42.942 85.885 0.442 2.96 24 167.0 185.2
36 1 1 9 43.941 87.882 0.45 2.89 24 121.4 95.5
37 7 5 3 43.941 87.882 0.45 2.89 48 106.0 145.7
38 8 4 2 44.274 88.547 0.453 2.87 48 94.1 114.0
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 1 7.581 15.162 5.83874 280.2 3.1 3.1 5.6
2 2 2 0 12.441 24.882 3.57549 651.3 7.1 7.2 5.6
3 1 1 3 14.633 29.265 3.04918 2885.1 31.6 31.6 5.6
4 2 2 2 15.299 30.597 2.91937 9132.5 100.0 100.0 5.6
5 3 3 1 19.391 38.781 2.32008 167.2 1.8 1.8 5.7
6 4 2 0 19.915 39.831 2.26134 260.0 2.8 2.8 5.7
7 2 2 4 21.91 43.819 2.06431 1678.4 18.4 18.1 5.7
8 1 1 5 23.314 46.629 1.94625 5339.4 58.5 57.6 5.7
9 4 4 0 25.523 51.045 1.78774 5419.0 59.3 58.1 5.8
10 5 3 1 26.783 53.566 1.70941 570.2 6.2 6.1 5.8
11 6 0 0 27.194 54.388 1.6855 365.2 4.0 3.9 5.8
12 6 2 0 28.798 57.596 1.59901 447.3 4.9 4.8 5.8
13 3 3 5 29.964 59.929 1.54222 537.3 5.9 5.7 5.8
14 2 2 6 30.347 60.694 1.52459 1821.7 19.9 19.3 5.8
15 1 1 7 32.952 65.905 1.4161 182.6 2.0 1.9 5.9
16 6 4 2 34.749 69.498 1.35141 217.4 2.4 2.3 5.9
17 7 3 1 35.807 71.613 1.3166 789.4 8.6 8.2 5.9
18 8 0 0 37.542 75.083 1.26412 719.7 7.9 7.4 6.0
19 6 6 0 40.263 80.527 1.19183 919.5 10.1 9.4 6.1
20 7 5 1 41.272 82.543 1.16775 1059.9 11.6 10.8 6.1
21 6 6 2 41.607 83.213 1.16004 1180.2 12.9 12.0 6.1
22 8 4 0 42.942 85.885 1.13067 185.2 2.0 1.9 6.1
23 7 5 3 43.941 87.882 1.11005 241.3 2.6 2.4 6.2
24 8 4 2 44.274 88.547 1.10342 114.0 1.2 1.1 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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