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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FERRISICKLERITE
1, s-sicklerite, DN
Li(0.4)(Fe,Mn)PO(4)
Orthorhombic P mnb Z = 4
R =0.027 NR =510
19 .3 .1990
Ref.Str.:
A.Alberti (1976)
* Acta Cryst., B32, 2761-2764
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.918 alpha = 90.0
b = 10.037 beta = 90.0
c = 4.799 gamma = 90.0
Unit cell volume (cub. angs.) = 285.06
Molar volume ( cub.cm/mol.) = 42.92
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.0 0.0 Li = 0.4 , Li = 0.0
2 0.25 0.2782 0.9636 0.0 Fe = 1.00
3 0.25 0.0959 0.4111 0.0 P = 1.00
4 0.25 0.1149 0.7234 0.0 O = 1.00
5 0.25 0.4493 0.1713 0.0 O = 1.00
6 0.047 0.1688 0.2679 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.25 0.2782 0.9636
3 3 0.25 0.0959 0.4111
4 4 0.25 0.1149 0.7234
5 5 0.25 0.4493 0.1713
6 6 0.047 0.1688 0.2679
7 2 0.75 0.7218 0.0364
8 3 0.75 0.9041 0.5889
9 4 0.75 0.8851 0.2766
10 5 0.75 0.5507 0.8287
11 6 0.953 0.8312 0.7321
12 1 0.5 0.0 0.0
13 6 0.453 0.1688 0.2679
14 6 0.547 0.8312 0.7321
15 1 0.5 0.5 0.5
16 2 0.75 0.2218 0.4636
17 3 0.75 0.4041 0.9111
18 4 0.75 0.3851 0.2234
19 5 0.75 0.0507 0.6713
20 6 0.547 0.3312 0.7679
21 2 0.25 0.7782 0.5364
22 3 0.25 0.5959 0.0889
23 4 0.25 0.6149 0.7766
24 5 0.25 0.9493 0.3287
25 6 0.453 0.6688 0.2321
26 1 0.0 0.5 0.5
27 6 0.953 0.3312 0.7679
28 6 0.047 0.6688 0.2321
X-ray density (g/cm cub.) = 3.58
MU (1/cm) = 177.539 Mass attenuation coefficient (cm**2/g) = 49.623
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Li ,Li 2.448 6
2.298 4
2.1449 6
2.298 4
2.1449 6
2.2217 5
2.2217 5
2 Fe 2.592 6
2.0038 4
1.9856 5
2.1867 6
2.1867 6
2.0626 6
2.0626 6
3 P 2.232 4
1.5108 4
1.5655 6
1.5655 6
1.5236 5
4 O 3.264 9
2.9264 6
2.5523 6
2.9264 6
2.5523 6
3.0387 5
3.0387 5
2.8015 6
2.52 5
2.8015 6
5 O 3.264 9
3.0959 6
3.0959 6
3.0387 4
3.0387 4
2.8709 6
2.52 4
2.5263 6
2.8709 6
2.5263 6
6 O 3.264 9
2.5523 4
2.9264 4
3.0959 5
2.4027 6
2.8015 4
2.8709 5
2.5263 5
2.9536 6
2.9536 6
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 2 0 10.267 20.534 0.1 60.05 2 69.9 722.1
2 0 1 1 11.923 23.846 0.115 43.98 4 67.2 976.4
3 1 2 0 13.514 27.029 0.131 33.78 4 38.6 247.1
4 1 0 1 13.884 27.769 0.134 31.89 4 18.0 51.1
5 1 1 1 14.832 29.663 0.143 27.71 8 61.4 1029.3
6 0 2 1 14.945 29.89 0.144 27.26 4 35.3 167.6
7 1 2 1 17.392 34.785 0.167 19.64 8 33.4 215.9
8 2 0 0 17.595 35.19 0.169 19.15 2 134.3 850.5
9 0 3 1 19.02 38.041 0.182 16.14 4 53.3 225.4
10 2 2 0 20.543 41.087 0.196 13.6 4 22.7 34.4
11 0 4 0 20.883 41.767 0.199 13.11 2 2.7 0.2
12 1 3 1 21.054 42.108 0.201 12.87 8 95.6 1157.1
13 2 1 1 21.478 42.955 0.205 12.31 8 55.7 376.5
14 0 0 2 21.887 43.773 0.208 11.8 2 15.9 7.4
15 0 1 2 22.537 45.073 0.214 11.05 4 52.5 149.8
16 1 4 0 22.779 45.559 0.216 10.78 4 51.2 139.0
17 2 2 1 23.412 46.824 0.222 10.13 8 35.5 126.0
18 0 4 1 23.719 47.438 0.225 9.84 4 57.1 157.7
19 1 1 2 24.33 48.661 0.23 9.29 8 35.3 113.9
20 0 2 2 24.405 48.81 0.231 9.22 4 45.8 95.4
21 1 4 1 25.449 50.898 0.24 8.38 8 9.0 6.7
22 1 2 2 26.102 52.203 0.246 7.91 8 28.9 65.3
23 2 3 1 26.392 52.784 0.248 7.72 8 34.1 88.4
24 0 3 2 27.305 54.61 0.256 7.14 4 13.7 6.6
25 2 4 0 27.864 55.729 0.261 6.82 4 26.3 23.1
26 2 0 2 28.681 57.362 0.268 6.39 4 79.3 197.9
27 1 3 2 28.881 57.761 0.27 6.29 8 17.9 19.9
28 0 5 1 28.881 57.762 0.27 6.29 4 20.0 12.3
29 3 2 0 29.157 58.313 0.272 6.16 4 7.4 1.7
30 2 1 2 29.218 58.436 0.273 6.13 8 34.6 72.2
31 3 0 1 29.356 58.713 0.274 6.06 4 26.2 20.5
32 3 1 1 29.886 59.772 0.279 5.82 8 53.1 161.6
33 2 4 1 30.21 60.42 0.281 5.68 8 8.9 4.5
34 1 5 1 30.404 60.807 0.283 5.6 8 49.2 133.6
35 2 2 2 30.794 61.589 0.286 5.45 8 78.9 333.8
36 0 4 2 31.049 62.099 0.288 5.35 4 65.5 112.9
37 3 2 1 31.442 62.884 0.292 5.2 8 44.4 101.0
38 0 6 0 32.323 64.647 0.299 4.9 2 39.7 19.0
39 1 4 2 32.511 65.022 0.3 4.84 8 62.1 183.8
40 2 3 2 33.324 66.648 0.307 4.59 8 10.4 4.9
41 1 6 0 33.755 67.511 0.311 4.47 4 101.7 227.2
42 3 3 1 33.945 67.89 0.312 4.41 8 79.0 271.2
43 0 1 3 34.486 68.973 0.317 4.27 4 21.7 9.9
44 0 6 1 34.489 68.979 0.317 4.27 4 8.6 1.5
45 2 5 1 34.735 69.471 0.319 4.21 8 18.9 14.9
46 3 4 0 35.224 70.447 0.322 4.09 4 74.3 111.3
47 1 0 3 35.396 70.792 0.324 4.05 4 3.9 0.3
48 0 5 2 35.517 71.034 0.325 4.02 4 5.7 0.6
49 1 1 3 35.876 71.753 0.328 3.95 8 53.0 109.1
50 1 6 1 35.879 71.758 0.328 3.95 8 1.1 0.0
51 0 2 3 35.935 71.871 0.328 3.93 4 34.4 22.9
52 3 1 2 36.421 72.842 0.332 3.83 8 25.0 23.6
53 2 4 2 36.715 73.429 0.334 3.77 8 30.1 33.6
54 1 5 2 36.89 73.781 0.336 3.74 8 45.5 76.3
55 4 0 0 37.198 74.396 0.338 3.68 2 137.2 170.7
56 1 2 3 37.303 74.605 0.339 3.66 8 53.3 102.5
57 3 4 1 37.311 74.621 0.339 3.66 8 4.0 0.6
58 3 2 2 37.839 75.679 0.343 3.57 8 3.7 0.5
59 2 6 0 37.896 75.792 0.343 3.56 4 94.7 157.3
60 0 3 3 38.3 76.6 0.346 3.5 4 20.5 7.2
61 4 2 0 39.072 78.144 0.352 3.38 4 35.8 21.3
62 1 3 3 39.639 79.277 0.357 3.3 8 42.7 59.2
63 4 1 1 39.709 79.419 0.357 3.29 8 38.8 48.7
64 2 1 3 39.93 79.86 0.359 3.26 8 6.5 1.3
65 2 6 1 39.933 79.865 0.359 3.26 8 3.6 0.4
66 3 3 2 40.166 80.332 0.361 3.23 8 20.3 13.2
67 0 7 1 40.622 81.244 0.364 3.18 4 71.4 79.8
68 0 6 2 40.678 81.357 0.364 3.17 4 54.8 46.9
69 2 5 2 40.911 81.822 0.366 3.15 8 15.1 7.1
70 4 2 1 41.092 82.185 0.367 3.13 8 8.8 2.4
71 2 2 3 41.311 82.622 0.369 3.11 8 71.8 157.4
72 3 5 1 41.489 82.978 0.37 3.09 8 38.0 43.9
73 0 4 3 41.538 83.076 0.371 3.08 4 22.7 7.8
74 1 7 1 41.942 83.884 0.374 3.04 8 11.0 3.6
75 1 6 2 41.998 83.996 0.374 3.04 8 34.3 35.3
76 1 4 3 42.853 85.706 0.38 2.97 8 58.5 99.9
77 3 4 2 43.373 86.746 0.384 2.93 8 29.0 24.3
78 4 3 1 43.379 86.757 0.384 2.93 8 35.2 35.7
79 2 3 3 43.596 87.192 0.385 2.91 8 30.2 26.1
80 3 6 0 44.513 89.026 0.392 2.85 4 87.6 107.8
81 4 4 0 44.574 89.149 0.392 2.85 4 9.5 1.3
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 2 0 10.267 20.534 5.0185 722.1 62.4 63.6 5.6
2 0 1 1 11.923 23.846 4.32956 976.4 84.4 85.7 5.6
3 1 2 0 13.514 27.029 3.82756 247.1 21.4 21.7 5.6
4 1 0 1 13.884 27.769 3.72746 51.1 4.4 4.5 5.6
5 1 1 1 14.832 29.663 3.49428 1029.3 89.0 90.0 5.6
6 0 2 1 14.945 29.89 3.46841 167.6 14.5 14.6 5.6
7 1 2 1 17.392 34.785 2.99236 215.9 18.7 18.8 5.7
8 2 0 0 17.595 35.19 2.959 850.5 73.5 74.0 5.7
9 0 3 1 19.02 38.041 2.74453 225.4 19.5 19.6 5.7
10 2 2 0 20.543 41.087 2.54892 34.4 3.0 3.0 5.7
11 1 3 1 21.054 42.108 2.48982 1157.1 100.0 100.0 5.7
12 2 1 1 21.478 42.955 2.44296 376.5 32.5 32.5 5.7
13 0 1 2 22.537 45.073 2.33374 149.8 13.0 12.9 5.7
14 1 4 0 22.779 45.559 2.31017 139.0 12.0 12.0 5.7
15 2 2 1 23.412 46.824 2.2511 126.0 10.9 10.8 5.7
16 0 4 1 23.719 47.438 2.22363 157.7 13.6 13.6 5.7
17 1 1 2 24.33 48.661 2.17103 113.9 9.8 9.8 5.7
18 0 2 2 24.405 48.81 2.16478 95.4 8.2 8.2 5.7
19 1 2 2 26.102 52.203 2.03303 65.3 5.6 5.6 5.8
20 2 3 1 26.392 52.784 2.01223 88.4 7.6 7.5 5.8
21 2 4 0 27.864 55.729 1.91378 23.1 2.0 2.0 5.8
22 2 0 2 28.681 57.362 1.86373 197.9 17.1 16.8 5.8
23 1 3 2 28.881 57.761 1.85193 32.2 2.8 2.7 5.8
24 2 1 2 29.218 58.436 1.83241 72.2 6.2 6.1 5.8
25 3 0 1 29.356 58.713 1.82454 20.5 1.8 1.7 5.8
26 3 1 1 29.886 59.772 1.79512 161.6 14.0 13.7 5.8
27 1 5 1 30.404 60.807 1.7674 133.6 11.5 11.3 5.8
28 2 2 2 30.794 61.589 1.74714 333.8 28.9 28.2 5.8
29 0 4 2 31.049 62.099 1.7342 112.9 9.8 9.5 5.8
30 3 2 1 31.442 62.884 1.71473 101.0 8.7 8.5 5.9
31 0 6 0 32.323 64.647 1.67283 19.0 1.6 1.6 5.9
32 1 4 2 32.511 65.022 1.66422 183.8 15.9 15.4 5.9
33 1 6 0 33.755 67.511 1.60976 227.2 19.6 19.0 5.9
34 3 3 1 33.945 67.89 1.60183 271.2 23.4 22.6 5.9
35 2 5 1 34.735 69.471 1.56981 14.9 1.3 1.2 5.9
36 3 4 0 35.224 70.447 1.55081 111.3 9.6 9.2 5.9
37 1 1 3 35.876 71.753 1.52629 109.1 9.4 9.0 5.9
38 0 2 3 35.935 71.871 1.52411 22.9 2.0 1.9 5.9
39 3 1 2 36.421 72.842 1.50655 23.6 2.0 2.0 6.0
40 2 4 2 36.715 73.429 1.49618 33.6 2.9 2.8 6.0
41 1 5 2 36.89 73.781 1.49006 76.3 6.6 6.3 6.0
42 4 0 0 37.198 74.396 1.4795 170.7 14.8 14.1 6.0
43 1 2 3 37.303 74.605 1.47595 103.1 8.9 8.5 6.0
44 2 6 0 37.896 75.792 1.45623 157.3 13.6 12.9 6.0
45 4 2 0 39.072 78.144 1.41912 21.3 1.8 1.7 6.0
46 1 3 3 39.639 79.277 1.4021 59.2 5.1 4.8 6.0
47 4 1 1 39.709 79.419 1.40001 48.7 4.2 4.0 6.0
48 3 3 2 40.166 80.332 1.38675 13.2 1.1 1.1 6.0
49 0 7 1 40.622 81.244 1.37385 79.8 6.9 6.5 6.1
50 0 6 2 40.678 81.357 1.37227 46.9 4.1 3.8 6.1
51 2 2 3 41.311 82.622 1.35494 157.4 13.6 12.8 6.1
52 3 5 1 41.489 82.978 1.35017 43.9 3.8 3.6 6.1
53 1 6 2 41.998 83.996 1.3368 35.3 3.0 2.8 6.1
54 1 4 3 42.853 85.706 1.31515 99.9 8.6 8.0 6.1
55 4 3 1 43.379 86.757 1.30233 59.9 5.2 4.8 6.1
56 2 3 3 43.596 87.192 1.29713 26.1 2.3 2.1 6.2
57 3 6 0 44.513 89.026 1.27585 107.8 9.3 8.6 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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