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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LIPSCOMBITE
2, syn, DN
(Fe'',Fe''')(2)[PO(4)](2)(OH)(2)
Tetragonal P 4(3)2(1)2 Z = 4
R =0.102 NR =300
11 .3 .1990
Ref.Str.:
I. Vengato, E. Mattievich, Y.P. Mascarenhas (1989)
* Amer. Mineral., 74, 456-460
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.31 alpha = 90.0
b = 7.31 beta = 90.0
c = 13.212 gamma = 90.0
Unit cell volume (cub. angs.) = 706.0
Molar volume ( cub.cm/mol.) = 106.31
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.368 0.368 0.0 0.0 Fe = 0.39, Fe = 0.0
2 0.138 0.138 0.5 0.0 Fe = 0.08, Fe = 0.0
3 0.1489 0.3821 0.2458 0.0 Fe = 1.00
4 0.257 0.9999 0.124 0.0 P = 1.00
5 0.386 0.112 0.053 0.0 O = 1.00
6 0.134 0.129 0.184 0.0 O = 1.00
7 0.138 0.868 0.062 0.0 O = 1.00
8 0.372 0.887 0.193 0.0 O = 1.00
9 0.012 0.235 0.373 0.0 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.368 0.368 0.0
2 2 0.138 0.138 0.5
3 3 0.1489 0.3821 0.2458
4 4 0.257 0.9999 0.124
5 5 0.386 0.112 0.053
6 6 0.134 0.129 0.184
7 7 0.138 0.868 0.062
8 8 0.372 0.887 0.193
9 9 0.012 0.235 0.373
10 3 0.3821 0.1489 0.7542
11 4 0.0 0.257 0.876
12 5 0.112 0.386 0.947
13 6 0.129 0.134 0.816
14 7 0.868 0.138 0.938
15 8 0.887 0.372 0.807
16 9 0.235 0.012 0.627
17 1 0.132 0.868 0.75
18 1 0.632 0.632 0.5
19 1 0.868 0.132 0.25
20 2 0.362 0.638 0.25
21 2 0.862 0.862 0.0
22 2 0.638 0.362 0.75
23 3 0.1179 0.6489 0.9958
24 3 0.8511 0.6179 0.7458
25 3 0.8821 0.3511 0.4958
26 4 0.5001 0.757 0.874
27 4 0.743 0.0001 0.624
28 4 0.4999 0.243 0.374
29 5 0.388 0.886 0.803
30 5 0.614 0.888 0.553
31 5 0.612 0.114 0.303
32 6 0.371 0.634 0.934
33 6 0.866 0.871 0.684
34 6 0.629 0.366 0.434
35 7 0.632 0.638 0.812
36 7 0.862 0.132 0.562
37 7 0.368 0.362 0.312
38 8 0.613 0.872 0.943
39 8 0.628 0.113 0.693
40 8 0.387 0.128 0.443
41 9 0.265 0.512 0.123
42 9 0.988 0.765 0.873
43 9 0.735 0.488 0.623
44 3 0.3511 0.8821 0.5042
45 3 0.6179 0.8511 0.2542
46 3 0.6489 0.1179 0.0042
47 4 0.243 0.5 0.626
48 4 0.0 0.743 0.376
49 4 0.757 0.5 0.126
50 5 0.114 0.612 0.697
51 5 0.888 0.614 0.447
52 5 0.886 0.388 0.197
53 6 0.366 0.629 0.566
54 6 0.871 0.866 0.316
55 6 0.634 0.371 0.066
56 7 0.362 0.368 0.688
57 7 0.132 0.862 0.438
58 7 0.638 0.632 0.188
59 8 0.128 0.387 0.557
60 8 0.113 0.628 0.307
61 8 0.872 0.613 0.057
62 9 0.488 0.735 0.377
63 9 0.765 0.988 0.127
64 9 0.512 0.265 0.877
65 4 0.257 0.0 0.124
X-ray density (g/cm cub.) = 3.18
MU (1/cm) = 164.742 Mass attenuation coefficient (cm**2/g) = 51.852
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe ,Fe 2.592 4
2.0024 5
2.0024 5
2.1311 6
2.1311 6
2 Fe ,Fe 2.592 4
2.178 7
1.9712 8
2.178 7
1.9712 8
3 Fe 2.592 4
2.0252 6
1.8308 7
2.0275 5
1.9884 8
4 P 2.232 4
1.5623 5
1.5256 6
1.5354 7
1.4896 8
5 O 3.264 6
2.5307 6
2.546 7
2.4773 8
3.1599 5
2.8184 8
2.6269 6
6 O 3.264 6
2.5307 5
2.4978 7
2.484 8
2.9474 7
2.6269 5
3.2301 6
7 O 3.264 6
2.546 5
2.4978 6
2.4374 8
3.2365 7
2.9474 6
2.6944 8
8 O 3.264 6
2.4773 5
2.484 6
2.4374 7
2.8184 5
2.6944 7
3.0721 8
9 H 1.632 0
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 1 8.039 16.077 0.078 99.33 8 16.3 42.5
2 1 1 0 9.965 19.93 0.097 63.87 4 80.8 334.5
3 1 0 2 10.515 21.031 0.102 57.14 8 19.3 34.2
4 1 1 1 10.709 21.418 0.104 55.02 8 12.4 13.6
5 1 1 2 12.693 25.385 0.123 38.56 8 67.1 279.0
6 1 0 3 13.716 27.432 0.133 32.73 8 12.2 7.8
7 2 0 0 14.165 28.331 0.137 30.56 4 34.5 29.2
8 2 0 1 14.709 29.418 0.142 28.2 8 91.1 375.5
9 1 1 3 15.475 30.951 0.149 25.29 8 266.8 2889.6
10 0 0 4 15.712 31.424 0.151 24.48 2 119.9 141.1
11 2 1 0 15.879 31.758 0.153 23.93 8 23.3 20.8
12 2 0 2 16.241 32.483 0.156 22.79 8 116.1 492.9
13 2 1 1 16.371 32.742 0.158 22.4 16 15.9 18.1
14 1 0 4 17.287 34.575 0.166 19.9 8 25.2 20.2
15 2 1 2 17.775 35.55 0.171 18.73 16 28.2 47.8
16 2 0 3 18.543 37.087 0.178 17.07 8 87.4 209.5
17 1 1 4 18.746 37.492 0.18 16.66 8 63.6 108.3
18 2 1 3 19.923 39.845 0.19 14.56 16 19.8 18.3
19 2 2 0 20.248 40.497 0.193 14.04 4 100.7 114.3
20 2 2 1 20.649 41.299 0.197 13.44 8 35.0 26.4
21 1 0 5 21.096 42.193 0.201 12.81 8 20.2 8.4
22 2 0 4 21.407 42.815 0.204 12.4 8 8.0 1.3
23 2 2 2 21.816 43.633 0.208 11.88 8 60.8 70.4
24 3 0 1 21.918 43.835 0.209 11.76 8 43.0 35.0
25 1 1 5 22.344 44.688 0.213 11.26 8 78.8 112.1
26 2 1 4 22.641 45.283 0.215 10.93 16 43.4 66.2
27 3 1 0 22.764 45.528 0.216 10.8 8 58.7 59.6
28 3 0 2 23.033 46.066 0.219 10.52 8 49.9 42.1
29 3 1 1 23.13 46.26 0.22 10.42 16 123.5 509.6
30 2 2 3 23.658 47.317 0.224 9.9 8 7.5 0.9
31 3 1 2 24.201 48.403 0.229 9.4 16 51.2 79.2
32 2 0 5 24.689 49.379 0.233 8.98 8 78.4 88.7
33 3 0 3 24.805 49.609 0.235 8.89 8 35.4 17.9
34 1 0 6 25.102 50.204 0.237 8.65 8 7.0 0.7
35 2 1 5 25.801 51.603 0.243 8.12 16 19.8 10.3
36 3 1 3 25.913 51.826 0.244 8.05 16 104.4 281.6
37 2 2 4 26.068 52.137 0.246 7.94 8 84.5 91.0
38 3 2 0 26.179 52.358 0.247 7.86 8 23.5 6.9
39 1 1 6 26.201 52.403 0.247 7.85 8 54.4 37.2
40 3 2 1 26.509 53.019 0.25 7.64 16 11.1 3.0
41 3 0 4 27.14 54.28 0.255 7.24 8 15.9 2.9
42 3 2 2 27.483 54.967 0.258 7.04 16 26.6 16.0
43 3 1 4 28.183 56.366 0.264 6.65 16 60.9 79.1
44 2 0 6 28.309 56.618 0.265 6.58 8 75.5 60.1
45 2 2 5 28.954 57.908 0.271 6.25 8 12.1 1.5
46 3 2 3 29.057 58.115 0.271 6.2 16 16.9 5.7
47 4 0 0 29.304 58.608 0.274 6.09 4 215.3 226.4
48 1 0 7 29.304 58.608 0.274 6.09 8 10.3 1.0
49 2 1 6 29.325 58.649 0.274 6.08 16 18.9 7.0
50 4 0 1 29.611 59.221 0.276 5.95 8 15.5 2.3
51 3 0 5 29.956 59.912 0.279 5.79 8 41.9 16.3
52 4 1 0 30.299 60.597 0.282 5.65 8 44.3 17.8
53 1 1 7 30.299 60.598 0.282 5.65 8 64.0 37.2
54 4 0 2 30.519 61.039 0.284 5.56 8 8.9 0.7
55 4 1 1 30.599 61.198 0.285 5.52 16 20.1 7.1
56 3 1 5 30.938 61.876 0.287 5.39 16 47.8 39.6
57 3 2 4 31.176 62.351 0.289 5.3 16 18.3 5.7
58 3 3 0 31.274 62.548 0.29 5.26 4 28.0 3.3
59 4 1 2 31.491 62.982 0.292 5.18 16 17.2 4.9
60 3 3 1 31.569 63.139 0.293 5.16 8 13.4 1.5
61 4 0 3 31.999 63.999 0.296 5.01 8 8.5 0.6
62 2 0 7 32.233 64.466 0.298 4.93 8 81.9 53.0
63 2 2 6 32.252 64.504 0.298 4.92 8 237.7 446.5
64 3 3 2 32.446 64.892 0.3 4.86 8 15.6 1.9
65 0 0 8 32.793 65.586 0.303 4.75 2 117.1 26.1
66 4 1 3 32.946 65.893 0.304 4.7 16 24.5 9.1
67 4 2 0 33.176 66.352 0.306 4.63 8 25.6 4.9
68 2 1 7 33.176 66.353 0.306 4.63 16 39.6 23.3
69 3 0 6 33.195 66.391 0.306 4.63 8 28.1 5.9
70 4 2 1 33.462 66.925 0.308 4.55 16 59.2 51.1
71 1 0 8 33.728 67.457 0.31 4.47 8 13.0 1.2
72 3 2 5 33.785 67.57 0.311 4.46 16 27.9 11.1
73 3 3 3 33.88 67.759 0.312 4.43 8 189.3 254.7
74 4 0 4 34.012 68.024 0.313 4.4 8 234.6 388.2
75 3 1 6 34.125 68.25 0.314 4.37 16 29.3 12.1
76 4 2 2 34.313 68.627 0.315 4.32 16 78.7 85.8
77 1 1 8 34.651 69.302 0.318 4.23 8 41.3 11.6
78 4 1 4 34.931 69.862 0.32 4.16 16 25.2 8.5
79 4 2 3 35.711 71.421 0.326 3.98 16 45.4 26.4
80 3 3 4 35.84 71.68 0.327 3.95 8 67.4 28.8
81 2 2 7 35.932 71.864 0.328 3.93 8 8.8 0.5
82 2 0 8 36.465 72.929 0.332 3.82 8 23.3 3.3
83 4 0 5 36.52 73.039 0.333 3.81 8 41.3 10.4
84 3 0 7 36.83 73.66 0.335 3.75 8 25.0 3.8
85 3 2 6 36.848 73.697 0.335 3.75 16 10.2 1.2
86 2 1 8 37.358 74.716 0.339 3.65 16 13.9 2.3
87 4 1 5 37.412 74.825 0.34 3.64 16 29.1 9.9
88 4 2 4 37.63 75.259 0.341 3.61 16 9.6 1.1
89 4 3 0 37.72 75.44 0.342 3.59 8 40.1 9.3
90 3 1 7 37.72 75.441 0.342 3.59 16 147.7 251.6
91 4 3 1 37.991 75.982 0.344 3.55 16 40.1 18.3
92 5 0 1 37.991 75.982 0.344 3.55 8 11.2 0.7
93 3 3 5 38.298 76.595 0.346 3.5 8 63.9 22.9
94 1 0 9 38.424 76.847 0.347 3.48 8 20.8 2.4
95 5 1 0 38.603 77.206 0.349 3.45 8 30.2 5.0
96 4 3 2 38.8 77.601 0.35 3.42 16 40.4 17.9
97 5 0 2 38.8 77.601 0.35 3.42 8 42.0 9.7
98 5 1 1 38.872 77.744 0.351 3.41 16 92.1 92.7
99 1 1 9 39.302 78.603 0.354 3.35 8 40.3 8.7
100 4 0 6 39.498 78.996 0.356 3.32 8 6.1 0.2
101 5 1 2 39.676 79.352 0.357 3.3 16 66.9 47.4
102 2 2 8 39.996 79.993 0.359 3.26 8 76.6 30.7
103 4 2 5 40.05 80.099 0.36 3.25 16 58.2 35.4
104 4 3 3 40.138 80.277 0.36 3.24 16 41.8 18.1
105 5 0 3 40.138 80.277 0.36 3.24 8 18.5 1.8
106 3 2 7 40.352 80.703 0.362 3.21 16 17.6 3.2
107 4 1 6 40.369 80.738 0.362 3.21 16 8.8 0.8
108 3 0 8 40.865 81.731 0.366 3.15 8 14.3 1.0
109 5 1 3 41.007 82.013 0.367 3.14 16 55.9 31.4
110 2 0 9 41.042 82.084 0.367 3.13 8 38.8 7.6
111 5 2 0 41.219 82.437 0.368 3.11 8 51.3 13.2
112 3 3 6 41.236 82.473 0.368 3.11 8 15.2 1.2
113 5 2 1 41.483 82.967 0.37 3.09 16 30.2 9.1
114 3 1 8 41.73 83.461 0.372 3.06 16 56.8 31.7
115 2 1 9 41.907 83.813 0.373 3.05 16 15.5 2.3
116 4 3 4 41.994 83.989 0.374 3.04 16 20.4 4.1
117 5 0 4 41.994 83.989 0.374 3.04 8 1.6 0.0
118 5 2 2 42.276 84.552 0.376 3.01 16 11.0 1.2
119 5 1 4 42.856 85.712 0.38 2.97 16 37.6 13.5
120 4 0 7 42.944 85.887 0.381 2.96 8 10.7 0.5
121 4 2 6 42.961 85.922 0.381 2.96 16 83.4 66.0
122 1 0 10 43.47 86.94 0.385 2.92 8 12.4 0.7
123 5 2 3 43.593 87.185 0.385 2.91 16 47.8 21.3
124 4 4 0 43.803 87.606 0.387 2.9 4 281.2 183.9
125 4 1 7 43.803 87.606 0.387 2.9 16 32.6 9.9
126 4 4 1 44.066 88.131 0.389 2.88 8 38.9 7.0
127 3 2 8 44.311 88.622 0.39 2.87 16 13.4 1.6
128 1 1 10 44.329 88.657 0.391 2.86 8 40.3 7.5
129 4 3 5 44.363 88.727 0.391 2.86 16 28.0 7.2
130 5 0 5 44.363 88.727 0.391 2.86 8 7.7 0.3
131 2 2 9 44.486 88.972 0.392 2.86 8 11.7 0.6
132 3 3 7 44.661 89.322 0.393 2.85 8 40.7 7.6
133 4 4 2 44.854 89.707 0.394 2.84 8 13.7 0.9
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 1 8.039 16.077 6.39625 42.5 1.5 1.5 5.6
2 1 1 0 9.965 19.93 5.16895 334.5 11.6 11.7 5.6
3 1 0 2 10.515 21.031 4.90119 34.2 1.2 1.2 5.6
4 1 1 2 12.693 25.385 4.07086 279.0 9.7 9.7 5.6
5 2 0 0 14.165 28.331 3.655 29.2 1.0 1.0 5.6
6 2 0 1 14.709 29.418 3.52269 375.5 13.0 13.0 5.6
7 1 1 3 15.475 30.951 3.35225 2889.6 100.0 100.0 5.6
8 0 0 4 15.712 31.424 3.303 141.1 4.9 4.9 5.6
9 2 0 2 16.241 32.483 3.19812 492.9 17.1 17.0 5.6
10 2 1 2 17.775 35.55 2.92998 47.8 1.7 1.6 5.7
11 2 0 3 18.543 37.087 2.81255 209.5 7.2 7.2 5.7
12 1 1 4 18.746 37.492 2.78328 108.3 3.7 3.7 5.7
13 2 2 0 20.248 40.497 2.58448 114.3 4.0 3.9 5.7
14 2 2 2 21.816 43.633 2.40683 70.4 2.4 2.4 5.7
15 3 0 1 21.918 43.835 2.39625 35.0 1.2 1.2 5.7
16 1 1 5 22.344 44.688 2.35279 112.1 3.9 3.8 5.7
17 2 1 4 22.641 45.283 2.32351 66.2 2.3 2.3 5.7
18 3 1 0 22.764 45.528 2.31163 59.6 2.1 2.0 5.7
19 3 0 2 23.033 46.066 2.28611 42.1 1.5 1.4 5.7
20 3 1 1 23.13 46.26 2.27703 509.6 17.6 17.4 5.7
21 3 1 2 24.201 48.403 2.1819 79.2 2.7 2.7 5.7
22 2 0 5 24.689 49.379 2.14139 88.7 3.1 3.0 5.7
23 3 1 3 25.913 51.826 2.0468 281.6 9.7 9.5 5.8
24 2 2 4 26.068 52.137 2.03543 91.0 3.1 3.1 5.8
25 1 1 6 26.201 52.403 2.02584 44.2 1.5 1.5 5.8
26 3 1 4 28.183 56.366 1.89389 79.1 2.7 2.7 5.8
27 2 0 6 28.309 56.618 1.88615 60.1 2.1 2.0 5.8
28 4 0 0 29.304 58.608 1.8275 234.4 8.1 7.9 5.8
29 1 1 7 30.299 60.598 1.77293 54.9 1.9 1.8 5.8
30 3 1 5 30.938 61.876 1.73983 39.6 1.4 1.3 5.8
31 2 2 6 32.252 64.504 1.67613 499.4 17.3 16.6 5.9
32 3 0 6 33.195 66.391 1.63373 34.0 1.2 1.1 5.9
33 4 2 1 33.462 66.925 1.6222 51.1 1.8 1.7 5.9
34 3 3 3 33.88 67.759 1.60456 254.7 8.8 8.4 5.9
35 4 0 4 34.012 68.024 1.59906 388.2 13.4 12.8 5.9
36 4 2 2 34.313 68.627 1.58671 85.8 3.0 2.8 5.9
37 3 1 7 37.72 75.441 1.462 260.9 9.0 8.5 6.0
38 5 1 1 38.872 77.744 1.42524 92.7 3.2 3.0 6.0
39 5 1 2 39.676 79.352 1.401 47.4 1.6 1.5 6.0
40 2 2 8 39.996 79.993 1.39164 30.7 1.1 1.0 6.0
41 4 2 5 40.05 80.099 1.3901 35.4 1.2 1.1 6.0
42 5 1 3 41.007 82.013 1.3632 31.4 1.1 1.0 6.1
43 3 1 8 41.73 83.461 1.34379 31.7 1.1 1.0 6.1
44 4 2 6 42.961 85.922 1.31248 66.0 2.3 2.1 6.1
45 4 4 0 43.803 87.606 1.29224 193.7 6.7 6.1 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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