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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SARCOPSIDE
2, Ni, analogue
(Ni,Fe)(3)[PO(4)](2)
Monoclinic P 2(1)/a Z = 2
R =0.064
17 .8 .1990
Ref.Str.:
Ericsson T., Nord A.G. (1984)
* Amer. Mineral., 69, 889-895
Reserv:
Rietveld-method
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.22 alpha = 90.0
b = 4.707 beta = 91.0
c = 5.908 gamma = 90.0
Unit cell volume (cub. angs.) = 284.16
Molar volume ( cub.cm/mol.) = 85.58
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.5 0.2 Fe = 0.7 , Ni = 0.3
2 0.282 0.977 0.237 0.2 Fe = 0.7 , Ni = 0.3
3 0.093 0.414 0.266 0.5 P = 1.00
4 0.107 0.746 0.276 0.1 O = 1.00
5 0.46 0.188 0.253 0.1 O = 1.00
6 0.179 0.313 0.064 0.1 O = 1.00
7 0.158 0.276 0.468 0.1 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.5
2 2 0.282 0.977 0.237
3 3 0.093 0.414 0.266
4 4 0.107 0.746 0.276
5 5 0.46 0.188 0.253
6 6 0.179 0.313 0.064
7 7 0.158 0.276 0.468
8 2 0.718 0.023 0.763
9 3 0.907 0.586 0.734
10 4 0.893 0.254 0.724
11 5 0.54 0.812 0.747
12 6 0.821 0.687 0.936
13 7 0.842 0.724 0.532
14 1 0.5 0.5 0.5
15 2 0.782 0.523 0.237
16 3 0.593 0.086 0.266
17 4 0.607 0.754 0.276
18 5 0.96 0.312 0.253
19 6 0.679 0.187 0.064
20 7 0.658 0.224 0.468
21 2 0.218 0.477 0.763
22 3 0.407 0.914 0.734
23 4 0.393 0.246 0.724
24 5 0.04 0.688 0.747
25 6 0.321 0.813 0.936
26 7 0.342 0.776 0.532
X-ray density (g/cm cub.) = 4.21
MU (1/cm) = 224.989 Mass attenuation coefficient (cm**2/g) = 53.485
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe ,Ni 2.592 6
2.1041 4
2.0836 7
2.1041 4
2.0836 7
2.1054 5
2.1054 5
2 Fe ,Ni 2.592 6
2.1091 4
2.0733 5
2.1486 6
2.3473 7
1.9854 6
2.0667 7
3 P 2.232 4
1.5703 4
1.5682 6
1.5033 7
1.4423 5
4 O 3.264 11
3.0439 6
2.5093 6
2.7859 7
2.5361 7
3.1267 7
3.0604 5
2.538 5
2.8902 5
3.1994 5
3.0118 6
2.8194 7
5 O 3.264 9
3.119 6
3.0604 4
2.538 4
2.5186 6
2.3764 7
2.8902 4
3.1994 4
2.9238 6
2.8287 7
6 O 3.264 9
2.5093 4
3.0439 4
3.119 5
2.4065 7
2.5186 5
3.0118 4
2.9238 5
2.8732 6
2.8732 6
7 O 3.264 9
2.5361 4
2.7859 4
2.4065 6
3.1267 4
2.3764 5
2.8194 4
2.8287 5
3.032 7
3.032 7
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 0 0 1 8.709 17.419 0.085 84.29 2 54.2 612.8
2 2 0 0 10.083 20.165 0.098 62.34 2 18.3 51.9
3 1 1 0 12.077 24.153 0.117 42.81 4 25.3 135.2
4 2 0 -1 13.265 26.531 0.128 35.13 2 26.9 63.1
5 2 0 1 13.501 27.001 0.131 33.85 2 96.0 771.9
6 0 1 1 14.062 28.125 0.136 31.04 4 24.6 92.9
7 1 1 -1 14.914 29.828 0.144 27.38 4 18.4 45.8
8 2 1 0 14.974 29.948 0.144 27.15 4 32.5 141.7
9 1 1 1 15.02 30.04 0.145 26.97 4 107.7 1550.5
10 2 1 -1 17.333 34.667 0.167 19.79 4 30.4 90.6
11 2 1 1 17.519 35.038 0.168 19.33 4 24.1 55.7
12 0 0 2 17.628 35.257 0.169 19.07 2 93.1 409.6
13 3 1 0 18.914 37.828 0.181 16.34 4 103.0 857.9
14 2 0 -2 20.313 40.626 0.194 13.95 2 42.8 63.4
15 4 0 0 20.496 40.991 0.196 13.67 2 41.9 59.4
16 2 0 2 20.637 41.273 0.197 13.46 2 72.5 175.2
17 3 1 -1 20.844 41.688 0.199 13.16 4 128.5 1076.6
18 0 1 2 20.948 41.897 0.2 13.02 4 6.6 2.8
19 3 1 1 21.082 42.164 0.201 12.83 4 60.9 235.7
20 1 1 -2 21.52 43.04 0.205 12.26 4 101.0 619.3
21 1 1 2 21.675 43.35 0.206 12.06 4 76.2 346.9
22 4 0 -1 22.274 44.549 0.212 11.34 2 45.7 58.6
23 0 2 0 22.337 44.674 0.212 11.27 2 63.1 111.2
24 4 0 1 22.575 45.15 0.215 11.0 2 85.1 197.2
25 1 2 0 22.955 45.91 0.218 10.6 4 56.0 164.6
26 2 1 -2 23.313 46.626 0.221 10.23 4 38.8 76.1
27 4 1 0 23.477 46.954 0.223 10.07 4 53.4 142.1
28 2 1 2 23.603 47.207 0.224 9.95 4 29.5 43.0
29 0 2 1 24.149 48.298 0.229 9.45 4 25.3 30.0
30 1 2 -1 24.697 49.394 0.234 8.98 4 32.4 46.8
31 2 2 0 24.736 49.472 0.234 8.94 4 23.1 23.6
32 1 2 1 24.767 49.533 0.234 8.92 4 45.7 92.4
33 4 1 -1 25.088 50.176 0.237 8.66 4 5.2 1.2
34 4 1 1 25.363 50.726 0.239 8.45 4 0.2 0.0
35 3 1 -2 26.133 52.267 0.246 7.89 4 1.0 0.0
36 2 2 -1 26.356 52.713 0.248 7.74 4 73.9 209.5
37 2 2 1 26.489 52.979 0.249 7.65 4 10.4 4.1
38 3 1 2 26.533 53.067 0.25 7.62 4 5.8 1.3
39 0 0 3 27.018 54.035 0.254 7.32 2 43.5 34.2
40 4 0 -2 27.317 54.635 0.257 7.13 2 4.1 0.3
41 3 2 0 27.513 55.027 0.258 7.02 4 1.7 0.1
42 4 0 2 27.834 55.668 0.261 6.84 2 8.3 1.2
43 5 1 0 28.499 56.998 0.267 6.48 4 3.0 0.3
44 2 0 -3 28.945 57.89 0.271 6.26 2 1.1 0.0
45 3 2 -1 28.993 57.987 0.271 6.23 4 17.4 9.3
46 0 2 2 29.075 58.151 0.272 6.19 4 42.8 56.1
47 3 2 1 29.181 58.361 0.273 6.14 4 1.9 0.1
48 2 0 3 29.319 58.638 0.274 6.08 2 23.4 8.2
49 0 1 3 29.499 58.998 0.275 6.0 4 17.4 8.9
50 1 2 -2 29.527 59.055 0.275 5.98 4 17.1 8.6
51 1 2 2 29.651 59.302 0.277 5.93 4 23.6 16.3
52 4 1 -2 29.782 59.565 0.278 5.87 4 4.9 0.7
53 5 1 -1 29.886 59.772 0.279 5.82 4 7.7 1.7
54 1 1 -3 29.917 59.833 0.279 5.81 4 99.3 284.0
55 1 1 3 30.1 60.2 0.28 5.73 4 20.0 11.4
56 5 1 1 30.192 60.384 0.281 5.69 4 86.7 211.7
57 4 1 2 30.272 60.544 0.282 5.66 4 8.8 2.2
58 2 2 -2 30.98 61.96 0.288 5.38 4 111.7 332.1
59 4 2 0 31.115 62.23 0.289 5.32 4 92.1 223.6
60 2 2 2 31.22 62.439 0.29 5.28 4 117.2 359.7
61 2 1 -3 31.328 62.657 0.291 5.24 4 25.9 17.4
62 6 0 0 31.682 63.364 0.294 5.12 2 0.0 0.0
63 2 1 3 31.685 63.371 0.294 5.12 4 50.4 64.4
64 4 2 -1 32.464 64.927 0.3 4.85 4 27.9 18.7
65 4 2 1 32.697 65.394 0.302 4.78 4 106.3 267.6
66 6 0 -1 32.96 65.92 0.304 4.7 2 133.7 207.9
67 6 0 1 33.307 66.615 0.307 4.59 2 67.7 52.2
68 3 2 -2 33.357 66.714 0.307 4.58 4 1.3 0.0
69 3 1 -3 33.663 67.327 0.31 4.49 4 35.0 27.2
70 3 2 2 33.702 67.405 0.31 4.48 4 8.3 1.5
71 6 1 0 33.954 67.908 0.312 4.41 4 2.3 0.1
72 5 1 -2 34.127 68.254 0.314 4.36 4 67.4 98.3
73 3 1 3 34.179 68.357 0.314 4.35 4 116.3 291.8
74 4 0 -3 34.658 69.317 0.318 4.23 2 130.4 178.0
75 5 1 2 34.695 69.391 0.318 4.22 4 50.2 52.8
76 6 1 -1 35.189 70.379 0.322 4.1 4 4.0 0.3
77 1 3 0 35.223 70.447 0.322 4.09 4 46.3 43.5
78 4 0 3 35.335 70.671 0.323 4.07 2 31.6 10.1
79 5 2 0 35.426 70.852 0.324 4.05 4 5.1 0.5
80 6 1 1 35.526 71.053 0.325 4.02 4 16.0 5.1
81 0 3 1 36.146 72.293 0.33 3.89 4 8.1 1.3
82 0 2 3 36.319 72.638 0.331 3.85 4 42.3 34.1
83 4 2 -2 36.574 73.148 0.333 3.8 4 13.2 3.3
84 1 3 -1 36.578 73.157 0.333 3.8 4 29.0 15.8
85 2 3 0 36.61 73.219 0.333 3.79 4 39.9 29.9
86 1 3 1 36.634 73.267 0.334 3.79 4 92.2 159.5
87 5 2 -1 36.667 73.335 0.334 3.78 4 33.5 21.0
88 1 2 -3 36.695 73.39 0.334 3.78 4 21.9 9.0
89 4 1 -3 36.841 73.681 0.335 3.75 4 15.4 4.4
90 1 2 3 36.861 73.722 0.335 3.75 4 22.0 9.0
91 5 2 1 36.944 73.888 0.336 3.73 4 35.5 23.3
92 6 0 -2 36.989 73.978 0.336 3.72 2 114.5 120.9
93 4 2 2 37.016 74.032 0.337 3.72 4 6.7 0.8
94 0 0 4 37.278 74.556 0.339 3.67 2 154.6 217.1
95 4 1 3 37.501 75.003 0.34 3.63 4 4.4 0.3
96 6 0 2 37.649 75.298 0.341 3.6 2 107.0 102.2
97 2 3 -1 37.918 75.835 0.344 3.56 4 33.4 19.6
98 2 2 -3 37.978 75.956 0.344 3.55 4 17.1 5.1
99 2 3 1 38.027 76.054 0.344 3.54 4 39.5 27.4
100 2 2 3 38.306 76.611 0.346 3.49 4 23.5 9.5
101 2 0 -4 38.869 77.737 0.351 3.41 2 26.8 6.1
102 3 3 0 38.878 77.755 0.351 3.41 4 52.1 45.9
103 6 1 -2 39.121 78.242 0.353 3.37 4 4.0 0.3
104 2 0 4 39.302 78.604 0.354 3.35 2 28.7 6.8
105 0 1 4 39.405 78.81 0.355 3.33 4 4.4 0.3
106 1 1 -4 39.744 79.488 0.357 3.29 4 34.4 19.2
107 6 1 2 39.769 79.539 0.358 3.28 4 3.4 0.2
108 7 1 0 39.906 79.812 0.359 3.27 4 103.6 173.7
109 1 1 4 39.959 79.919 0.359 3.26 4 21.2 7.2
110 3 3 -1 40.135 80.27 0.36 3.24 4 84.6 114.8
111 3 2 -3 40.141 80.281 0.36 3.24 4 32.1 16.6
112 0 3 2 40.205 80.411 0.361 3.23 4 13.1 2.7
113 3 3 1 40.296 80.592 0.362 3.22 4 19.1 5.8
114 6 2 0 40.413 80.826 0.362 3.2 4 16.0 4.1
115 5 2 -2 40.575 81.151 0.364 3.19 4 21.0 7.0
116 1 3 -2 40.596 81.193 0.364 3.18 4 48.1 36.5
117 3 2 3 40.624 81.248 0.364 3.18 4 13.8 3.0
118 1 3 2 40.704 81.407 0.365 3.17 4 19.4 5.9
119 5 1 -3 40.807 81.614 0.365 3.16 4 37.5 22.0
120 2 1 -4 40.971 81.942 0.367 3.14 4 12.9 2.6
121 7 1 -1 41.048 82.096 0.367 3.13 4 11.0 1.9
122 5 2 2 41.111 82.222 0.368 3.13 4 6.3 0.6
123 2 1 4 41.399 82.798 0.37 3.1 4 2.9 0.1
124 7 1 1 41.423 82.845 0.37 3.09 4 38.4 22.6
125 6 2 -1 41.579 83.158 0.371 3.08 4 66.6 67.6
126 5 1 3 41.609 83.219 0.371 3.08 4 14.7 3.3
127 2 3 -2 41.872 83.743 0.373 3.05 4 63.1 60.2
128 6 2 1 41.899 83.798 0.373 3.05 4 12.0 2.2
129 4 3 0 41.992 83.983 0.374 3.04 4 26.0 10.1
130 2 3 2 42.085 84.17 0.375 3.03 4 60.8 55.5
131 3 1 -4 43.072 86.144 0.382 2.95 4 68.6 68.7
132 4 2 -3 43.156 86.312 0.382 2.94 4 79.5 92.0
133 4 3 -1 43.204 86.407 0.383 2.94 4 40.1 23.4
134 4 3 1 43.416 86.832 0.384 2.92 4 56.3 45.9
135 6 0 -3 43.502 87.004 0.385 2.92 2 44.5 14.3
136 3 1 4 43.709 87.418 0.386 2.9 4 54.0 42.0
137 4 2 3 43.793 87.586 0.387 2.9 4 4.1 0.2
138 4 0 -4 43.971 87.942 0.388 2.89 2 31.8 7.2
139 3 3 -2 44.02 88.039 0.388 2.88 4 30.4 13.2
140 3 3 2 44.338 88.676 0.391 2.86 4 11.4 1.8
141 8 0 0 44.449 88.898 0.391 2.86 2 15.3 1.7
142 6 0 3 44.457 88.914 0.392 2.86 2 124.6 109.9
143 7 1 -2 44.816 89.633 0.394 2.84 4 50.6 36.0
144 4 0 4 44.82 89.639 0.394 2.84 2 47.5 15.8
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 0 0 1 8.709 17.419 5.9071 612.8 39.5 39.9 5.6
2 2 0 0 10.083 20.165 5.10922 51.9 3.3 3.4 5.6
3 1 1 0 12.077 24.153 4.27523 135.2 8.7 8.8 5.6
4 2 0 -1 13.265 26.531 3.89811 63.1 4.1 4.1 5.6
5 2 0 1 13.501 27.001 3.83136 771.9 49.8 49.9 5.6
6 0 1 1 14.062 28.125 3.68122 92.9 6.0 6.0 5.6
7 1 1 -1 14.914 29.828 3.47541 45.8 3.0 3.0 5.6
8 2 1 0 14.974 29.948 3.46183 141.7 9.1 9.1 5.6
9 1 1 1 15.02 30.04 3.45139 1550.5 100.0 100.0 5.6
10 2 1 -1 17.333 34.667 3.00225 90.6 5.8 5.8 5.7
11 2 1 1 17.519 35.038 2.97143 55.7 3.6 3.6 5.7
12 0 0 2 17.628 35.257 2.95355 409.6 26.4 26.3 5.7
13 3 1 0 18.914 37.828 2.75944 857.9 55.3 54.9 5.7
14 2 0 -2 20.313 40.626 2.5766 63.4 4.1 4.0 5.7
15 4 0 0 20.496 40.991 2.55461 59.4 3.8 3.8 5.7
16 2 0 2 20.637 41.273 2.53792 175.2 11.3 11.2 5.7
17 3 1 -1 20.844 41.688 2.51377 1076.6 69.4 68.7 5.7
18 3 1 1 21.082 42.164 2.48666 235.7 15.2 15.0 5.7
19 1 1 -2 21.52 43.04 2.43838 619.3 39.9 39.5 5.7
20 1 1 2 21.675 43.35 2.42178 346.9 22.4 22.1 5.7
21 4 0 -1 22.274 44.549 2.35979 58.6 3.8 3.7 5.7
22 0 2 0 22.337 44.674 2.3535 111.2 7.2 7.1 5.7
23 4 0 1 22.575 45.15 2.32997 197.2 12.7 12.5 5.7
24 1 2 0 22.955 45.91 2.29346 164.6 10.6 10.5 5.7
25 2 1 -2 23.313 46.626 2.26014 76.1 4.9 4.8 5.7
26 4 1 0 23.477 46.954 2.24525 142.1 9.2 9.0 5.7
27 2 1 2 23.603 47.207 2.23389 43.0 2.8 2.7 5.7
28 0 2 1 24.149 48.298 2.18636 30.0 1.9 1.9 5.7
29 1 2 -1 24.697 49.394 2.1408 46.8 3.0 3.0 5.7
30 2 2 0 24.736 49.472 2.13761 23.6 1.5 1.5 5.7
31 1 2 1 24.767 49.533 2.13515 92.4 6.0 5.8 5.7
32 2 2 -1 26.356 52.713 2.01477 209.5 13.5 13.2 5.8
33 0 0 3 27.018 54.035 1.96903 34.2 2.2 2.2 5.8
34 0 2 2 29.075 58.151 1.84061 56.1 3.6 3.5 5.8
35 0 1 3 29.499 58.998 1.8165 17.6 1.1 1.1 5.8
36 1 2 2 29.651 59.302 1.80803 16.3 1.1 1.0 5.8
37 1 1 -3 29.917 59.833 1.79344 284.0 18.3 17.7 5.8
38 5 1 1 30.192 60.384 1.77861 211.7 13.7 13.2 5.8
39 2 2 -2 30.98 61.96 1.7377 332.1 21.4 20.7 5.8
40 4 2 0 31.115 62.23 1.73091 223.6 14.4 13.9 5.8
41 2 2 2 31.22 62.439 1.72569 359.7 23.2 22.4 5.8
42 2 1 -3 31.328 62.657 1.72031 17.4 1.1 1.1 5.8
43 2 1 3 31.685 63.371 1.70291 64.4 4.2 4.0 5.9
44 4 2 -1 32.464 64.927 1.6664 18.7 1.2 1.2 5.9
45 4 2 1 32.697 65.394 1.65579 267.6 17.3 16.6 5.9
46 6 0 -1 32.96 65.92 1.64408 207.9 13.4 12.9 5.9
47 6 0 1 33.307 66.615 1.62887 52.2 3.4 3.2 5.9
48 3 1 -3 33.663 67.327 1.61364 27.2 1.8 1.7 5.9
49 5 1 -2 34.127 68.254 1.59432 98.3 6.3 6.1 5.9
50 3 1 3 34.179 68.357 1.59221 291.8 18.8 18.0 5.9
51 4 0 -3 34.658 69.317 1.57287 178.0 11.5 10.9 5.9
52 5 1 2 34.695 69.391 1.57139 52.8 3.4 3.2 5.9
53 1 3 0 35.223 70.447 1.55082 43.5 2.8 2.7 5.9
54 0 2 3 36.319 72.638 1.51019 34.1 2.2 2.1 6.0
55 1 3 -1 36.578 73.157 1.50097 19.1 1.2 1.2 6.0
56 1 3 1 36.634 73.267 1.49902 189.4 12.2 11.6 6.0
57 5 2 -1 36.667 73.335 1.49783 30.1 1.9 1.8 6.0
58 5 2 1 36.944 73.888 1.48821 23.3 1.5 1.4 6.0
59 6 0 -2 36.989 73.978 1.48664 121.8 7.9 7.4 6.0
60 0 0 4 37.278 74.556 1.47678 217.1 14.0 13.2 6.0
61 6 0 2 37.649 75.298 1.46435 102.2 6.6 6.2 6.0
62 2 3 -1 37.918 75.835 1.45552 19.6 1.3 1.2 6.0
63 2 3 1 38.027 76.054 1.45197 27.4 1.8 1.7 6.0
64 3 3 0 38.878 77.755 1.42508 51.9 3.3 3.1 6.0
65 1 1 -4 39.744 79.488 1.399 19.4 1.3 1.2 6.0
66 7 1 0 39.906 79.812 1.39427 173.7 11.2 10.4 6.0
67 3 3 -1 40.135 80.27 1.38764 131.4 8.5 7.9 6.0
68 1 3 -2 40.596 81.193 1.37456 46.4 3.0 2.8 6.1
69 5 1 -3 40.807 81.614 1.36869 22.0 1.4 1.3 6.1
70 7 1 1 41.423 82.845 1.35195 22.6 1.5 1.3 6.1
71 6 2 -1 41.579 83.158 1.34779 70.9 4.6 4.2 6.1
72 2 3 -2 41.872 83.743 1.34009 62.4 4.0 3.7 6.1
73 2 3 2 42.085 84.17 1.33456 55.5 3.6 3.3 6.1
74 3 1 -4 43.072 86.144 1.30977 68.7 4.4 4.1 6.1
75 4 2 -3 43.156 86.312 1.30771 92.0 5.9 5.4 6.1
76 4 3 -1 43.204 86.407 1.30656 23.4 1.5 1.4 6.1
77 4 3 1 43.416 86.832 1.30143 45.9 3.0 2.7 6.1
78 3 1 4 43.709 87.418 1.29445 42.0 2.7 2.5 6.2
79 6 0 3 44.457 88.914 1.27712 111.5 7.2 6.6 6.2
80 7 1 -2 44.816 89.633 1.26903 51.9 3.3 3.0 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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