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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FREDRIKSSONITE
1, s-ludwigite
[Mg(1.98)Fe(0.02)][Mn(0.78)Fe(0.2)Al(0.02)][BO(3)]O(2)
Orthorhombic P bam Z = 4
R =0.024 NR =555
21 .10 .1997
Ref.Str.:
Burns P.C., Cooper M.A., Hawthorne F.C. (1994)
* Canad. Mineral., 32, 397-403
Reserv:
There are U(ij) in the article. D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.198 alpha = 90.0
b = 12.528 beta = 90.0
c = 2.965 gamma = 90.0
Unit cell volume (cub. angs.) = 341.66
Molar volume ( cub.cm/mol.) = 51.45
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 0.01 Mg = 1.00
2 0.5 0.0 0.5 0.01 Mg = 0.92, Fe = 0.08
3 0.0048 0.28 0.0 0.01 Mg = 1.00
4 0.7412 0.3846 0.5 0.01 Mn = 0.78, Fe = 0.2 , Al = 0.02
5 0.2782 0.3598 0.5 0.01 B = 1.00
6 0.8536 0.0449 0.5 0.01 O = 1.00
7 0.3807 0.0786 0.0 0.01 O = 1.00
8 0.6277 0.1423 0.5 0.01 O = 1.00
9 0.113 0.1422 0.0 0.01 O = 1.00
10 0.8559 0.2349 0.5 0.01 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 0.5 0.0 0.5
3 3 0.0048 0.28 0.0
4 4 0.7412 0.3846 0.5
5 5 0.2782 0.3598 0.5
6 6 0.8536 0.0449 0.5
7 7 0.3807 0.0786 0.0
8 8 0.6277 0.1423 0.5
9 9 0.113 0.1422 0.0
10 10 0.8559 0.2349 0.5
11 3 0.9952 0.72 0.0
12 4 0.2588 0.6154 0.5
13 5 0.7218 0.6402 0.5
14 6 0.1464 0.9551 0.5
15 7 0.6193 0.9214 0.0
16 8 0.3723 0.8577 0.5
17 9 0.887 0.8578 0.0
18 10 0.1441 0.7651 0.5
19 1 0.5 0.5 0.0
20 2 0.0 0.5 0.5
21 3 0.4952 0.78 0.0
22 4 0.7588 0.8846 0.5
23 5 0.2218 0.8598 0.5
24 6 0.6464 0.5449 0.5
25 7 0.1193 0.5786 0.0
26 8 0.8723 0.6423 0.5
27 9 0.387 0.6422 0.0
28 10 0.6441 0.7349 0.5
29 3 0.5048 0.22 0.0
30 4 0.2412 0.1154 0.5
31 5 0.7782 0.1402 0.5
32 6 0.3536 0.4551 0.5
33 7 0.8807 0.4214 0.0
34 8 0.1277 0.3577 0.5
35 9 0.613 0.3578 0.0
36 10 0.3559 0.2651 0.5
X-ray density (g/cm cub.) = 3.79
MU (1/cm) = 98.059 Mass attenuation coefficient (cm**2/g) = 25.844
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Mg 2.52 6
2.0803 6
2.0803 6
2.0625 9
2.0803 6
2.0803 6
2.0625 9
2 Mg ,Fe 2.592 6
2.0908 7
2.0908 7
2.1349 8
2.0908 7
2.0908 7
2.1349 8
3 Mg 2.52 6
1.9927 9
2.0959 10
2.0959 10
2.1074 7
2.1032 8
2.1032 8
4 Mn ,Fe ,Al 2.724 6
2.1518 10
2.1894 6
2.0141 7
2.0141 7
1.9238 9
1.9238 9
5 B 1.872 3
1.3807 6
1.3845 8
1.385 10
6 O 3.264 11
2.965 6
2.965 6
2.4096 8
3.0621 9
3.0621 9
2.3804 10
2.9187 6
3.0391 7
3.0391 7
2.7904 9
2.7904 9
7 O 3.264 12
2.965 7
2.965 7
2.8278 8
2.8278 8
2.588 9
3.0391 6
3.0391 6
2.9487 7
3.1405 8
3.1405 8
2.7765 10
2.7765 10
8 O 3.264 11
2.4096 6
2.8278 7
2.8278 7
2.965 8
2.965 8
2.3982 10
3.1405 7
3.1405 7
3.083 9
3.083 9
2.9355 10
9 O 3.264 13
3.0621 6
3.0621 6
2.588 7
2.965 9
2.965 9
3.0231 10
3.0231 10
2.7904 6
2.7904 6
3.083 8
3.083 8
3.0919 10
3.0919 10
10 O 3.264 11
2.3804 6
2.3982 8
3.0231 9
3.0231 9
2.965 10
2.965 10
2.7765 7
2.7765 7
2.9355 8
3.0919 9
3.0919 9
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 1 0 6.929 13.858 0.067 134.46 4 3.5 5.6
2 0 2 0 8.21 16.419 0.08 95.14 2 12.6 26.1
3 1 2 0 9.948 19.897 0.097 64.09 4 71.7 1128.3
4 2 0 0 11.215 22.43 0.109 49.98 2 27.9 66.8
5 2 1 0 11.957 23.914 0.116 43.71 4 0.3 0.0
6 1 3 0 13.605 27.211 0.131 33.3 4 17.0 33.0
7 2 2 0 13.962 27.924 0.135 31.52 4 2.2 0.5
8 0 4 0 16.594 33.188 0.16 21.75 2 46.1 79.3
9 2 3 0 16.817 33.634 0.162 21.13 4 5.9 2.5
10 3 1 0 17.478 34.957 0.168 19.43 4 29.9 59.6
11 0 0 1 17.558 35.116 0.169 19.24 2 82.4 223.9
12 1 4 0 17.559 35.118 0.169 19.23 4 30.1 59.5
13 3 2 0 18.954 37.908 0.182 16.26 4 55.3 170.5
14 1 1 1 18.96 37.919 0.182 16.25 8 17.6 34.6
15 0 2 1 19.497 38.994 0.187 15.28 4 26.1 35.6
16 2 4 0 20.214 40.428 0.193 14.1 4 136.0 893.3
17 1 2 1 20.343 40.686 0.194 13.9 8 9.1 8.0
18 2 0 1 21.035 42.069 0.201 12.9 4 135.6 813.2
19 3 3 0 21.218 42.436 0.202 12.65 4 17.6 13.4
20 2 1 1 21.467 42.934 0.205 12.32 8 16.1 21.8
21 1 5 0 21.715 43.43 0.207 12.01 4 13.4 7.4
22 1 3 1 22.491 44.983 0.214 11.1 8 23.8 42.9
23 2 2 1 22.724 45.448 0.216 10.84 8 26.5 52.3
24 4 0 0 22.891 45.782 0.217 10.66 2 49.2 44.2
25 4 1 0 23.296 46.592 0.221 10.25 4 13.4 6.3
26 2 5 0 23.987 47.974 0.227 9.59 4 89.5 263.5
27 3 4 0 24.095 48.19 0.228 9.49 4 8.6 2.4
28 4 2 0 24.479 48.958 0.232 9.16 4 11.7 4.3
29 0 4 1 24.545 49.09 0.232 9.1 4 65.5 133.9
30 2 3 1 24.707 49.415 0.234 8.97 8 31.0 59.2
31 3 1 1 25.194 50.389 0.238 8.58 8 54.9 177.3
32 1 4 1 25.255 50.509 0.238 8.53 8 10.2 6.1
33 0 6 0 25.365 50.73 0.239 8.45 2 14.1 2.9
34 1 6 0 26.058 52.116 0.246 7.94 4 79.0 170.0
35 3 2 1 26.314 52.628 0.248 7.77 8 106.2 600.4
36 4 3 0 26.363 52.726 0.248 7.74 4 15.0 5.9
37 2 4 1 27.302 54.605 0.256 7.14 8 49.7 121.2
38 3 5 0 27.453 54.907 0.258 7.05 4 36.7 32.5
39 2 6 0 28.064 56.129 0.263 6.71 4 43.5 43.6
40 3 3 1 28.11 56.219 0.263 6.69 8 68.5 215.2
41 1 5 1 28.515 57.03 0.267 6.47 8 8.5 3.2
42 4 4 0 28.853 57.706 0.27 6.3 4 3.6 0.3
43 5 1 0 29.435 58.87 0.275 6.02 4 18.0 6.7
44 4 0 1 29.489 58.977 0.275 6.0 4 27.7 15.8
45 4 1 1 29.828 59.657 0.278 5.85 8 2.3 0.2
46 2 5 1 30.413 60.826 0.283 5.6 8 22.5 19.5
47 5 2 0 30.448 60.896 0.283 5.59 4 65.9 83.2
48 3 4 1 30.505 61.011 0.284 5.56 8 24.4 22.8
49 1 7 0 30.607 61.215 0.285 5.52 4 33.2 20.9
50 4 2 1 30.833 61.667 0.287 5.43 8 48.1 86.0
51 3 6 0 31.217 62.435 0.29 5.29 4 41.1 30.6
52 0 6 1 31.597 63.194 0.293 5.15 4 3.6 0.2
53 4 5 0 31.868 63.736 0.295 5.05 4 13.7 3.3
54 5 3 0 32.094 64.188 0.297 4.97 4 3.9 0.3
55 1 6 1 32.201 64.402 0.298 4.94 8 56.0 106.0
56 2 7 0 32.431 64.863 0.3 4.86 4 4.5 0.3
57 4 3 1 32.468 64.937 0.3 4.85 8 7.2 1.7
58 3 5 1 33.433 66.865 0.308 4.56 8 2.9 0.3
59 2 6 1 33.978 67.956 0.312 4.4 8 34.7 36.3
60 5 4 0 34.325 68.651 0.315 4.31 4 16.7 4.1
61 4 4 1 34.687 69.375 0.318 4.22 8 106.5 328.2
62 0 8 0 34.832 69.664 0.319 4.19 2 102.2 75.0
63 5 1 1 35.215 70.43 0.322 4.09 8 6.7 1.3
64 4 6 0 35.354 70.709 0.323 4.06 4 9.9 1.4
65 3 7 0 35.359 70.718 0.323 4.06 4 27.0 10.2
66 1 8 0 35.408 70.816 0.324 4.05 4 41.7 24.1
67 6 0 0 35.695 71.39 0.326 3.99 2 9.8 0.7
68 6 1 0 36.003 72.005 0.329 3.92 4 11.8 1.9
69 5 2 1 36.14 72.279 0.33 3.89 8 88.6 209.3
70 1 7 1 36.286 72.571 0.331 3.86 8 95.4 241.0
71 3 6 1 36.848 73.695 0.335 3.75 8 58.5 87.8
72 6 2 0 36.919 73.839 0.336 3.74 4 3.5 0.2
73 5 5 0 37.1 74.199 0.337 3.7 4 49.5 31.0
74 0 0 2 37.11 74.22 0.337 3.7 2 195.9 243.3
75 2 8 0 37.112 74.225 0.337 3.7 4 25.5 8.2
76 4 5 1 37.45 74.9 0.34 3.64 8 19.0 9.0
77 5 3 1 37.661 75.321 0.342 3.6 8 79.1 154.5
78 1 1 2 37.973 75.946 0.344 3.55 8 2.8 0.2
79 2 7 1 37.975 75.949 0.344 3.55 8 11.4 3.1
80 0 2 2 38.317 76.634 0.347 3.49 4 8.6 0.9
81 6 3 0 38.429 76.858 0.347 3.48 4 7.3 0.6
82 1 2 2 38.873 77.745 0.351 3.41 8 48.7 55.3
83 4 7 0 39.295 78.59 0.354 3.35 4 12.3 1.7
84 2 0 2 39.34 78.68 0.354 3.34 4 12.3 1.7
85 2 1 2 39.637 79.275 0.357 3.3 8 1.7 0.1
86 5 4 1 39.756 79.512 0.357 3.29 8 19.7 8.7
87 3 8 0 39.894 79.788 0.359 3.27 4 26.6 7.9
88 0 8 1 40.237 80.473 0.361 3.23 4 65.0 46.8
89 1 3 2 40.359 80.719 0.362 3.21 8 11.5 2.9
90 5 6 0 40.392 80.784 0.362 3.21 4 35.3 13.7
91 6 4 0 40.512 81.025 0.363 3.19 4 119.1 155.1
92 2 2 2 40.527 81.053 0.363 3.19 8 1.9 0.1
93 1 9 0 40.533 81.066 0.363 3.19 4 22.7 5.6
94 4 6 1 40.734 81.468 0.365 3.17 8 5.9 0.8
95 3 7 1 40.738 81.477 0.365 3.17 8 22.9 11.4
96 1 8 1 40.785 81.571 0.365 3.16 8 39.8 34.3
97 6 0 1 41.06 82.119 0.367 3.13 4 52.4 29.4
98 6 1 1 41.354 82.709 0.369 3.1 8 7.9 1.3
99 0 4 2 41.876 83.752 0.373 3.05 4 24.5 6.3
100 2 3 2 42.0 83.999 0.374 3.04 8 3.8 0.3
101 2 9 0 42.172 84.344 0.375 3.02 4 21.2 4.6
102 6 2 1 42.236 84.472 0.376 3.02 8 19.0 7.4
103 3 1 2 42.374 84.748 0.377 3.0 8 18.8 7.3
104 5 5 1 42.41 84.82 0.377 3.0 8 19.1 7.5
105 1 4 2 42.421 84.841 0.377 3.0 8 19.0 7.4
106 2 8 1 42.422 84.845 0.377 3.0 8 54.0 59.9
107 6 5 0 43.158 86.316 0.382 2.94 4 48.2 23.5
108 7 1 0 43.192 86.385 0.383 2.94 4 22.0 4.9
109 3 2 2 43.253 86.506 0.383 2.94 8 40.9 33.7
110 6 3 1 43.7 87.4 0.386 2.9 8 0.2 0.0
111 4 8 0 43.713 87.426 0.386 2.9 4 69.8 48.4
112 2 4 2 44.049 88.099 0.389 2.88 8 96.5 183.9
113 7 2 0 44.07 88.139 0.389 2.88 4 63.1 39.3
114 5 7 0 44.209 88.418 0.39 2.87 4 22.2 4.9
115 4 7 1 44.547 89.094 0.392 2.85 8 12.0 2.8
116 3 3 2 44.714 89.429 0.393 2.84 8 14.1 3.9
117 3 9 0 44.886 89.772 0.394 2.83 4 35.7 12.4
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 8.21 16.419 6.264 26.1 2.3 2.3 5.6
2 1 2 0 9.948 19.897 5.17742 1128.3 100.0 100.0 5.6
3 2 0 0 11.215 22.43 4.599 66.8 5.9 5.9 5.6
4 1 3 0 13.605 27.211 3.80245 33.0 2.9 2.9 5.6
5 0 4 0 16.594 33.188 3.132 79.3 7.0 7.0 5.6
6 3 1 0 17.478 34.957 2.97811 59.6 5.3 5.2 5.7
7 0 0 1 17.558 35.116 2.965 283.4 25.1 24.8 5.7
8 3 2 0 18.954 37.908 2.75382 205.1 18.2 17.9 5.7
9 0 2 1 19.497 38.994 2.67994 35.6 3.2 3.1 5.7
10 2 4 0 20.214 40.428 2.58871 893.3 79.2 77.8 5.7
11 2 0 1 21.035 42.069 2.492 813.2 72.1 70.7 5.7
12 3 3 0 21.218 42.436 2.47142 13.4 1.2 1.2 5.7
13 2 1 1 21.467 42.934 2.44411 21.8 1.9 1.9 5.7
14 1 3 1 22.491 44.983 2.33818 42.9 3.8 3.7 5.7
15 2 2 1 22.724 45.448 2.31549 52.3 4.6 4.5 5.7
16 4 0 0 22.891 45.782 2.2995 44.2 3.9 3.8 5.7
17 2 5 0 23.987 47.974 2.20025 263.5 23.4 22.8 5.7
18 0 4 1 24.545 49.09 2.15319 133.9 11.9 11.6 5.7
19 2 3 1 24.707 49.415 2.13994 59.2 5.3 5.1 5.7
20 3 1 1 25.194 50.389 2.10119 177.3 15.7 15.3 5.8
21 1 6 0 26.058 52.116 2.03619 170.0 15.1 14.6 5.8
22 3 2 1 26.314 52.628 2.01778 600.4 53.2 51.6 5.8
23 2 4 1 27.302 54.605 1.95005 121.2 10.7 10.4 5.8
24 3 5 0 27.453 54.907 1.94014 32.5 2.9 2.8 5.8
25 2 6 0 28.064 56.129 1.90123 43.6 3.9 3.7 5.8
26 3 3 1 28.11 56.219 1.89841 215.2 19.1 18.4 5.8
27 4 0 1 29.489 58.977 1.81708 15.8 1.4 1.3 5.8
28 2 5 1 30.413 60.826 1.7669 19.5 1.7 1.7 5.8
29 5 2 0 30.448 60.896 1.76506 83.2 7.4 7.1 5.8
30 3 4 1 30.505 61.011 1.76207 22.8 2.0 1.9 5.8
31 1 7 0 30.607 61.215 1.75677 20.9 1.8 1.8 5.8
32 4 2 1 30.833 61.667 1.74514 86.0 7.6 7.3 5.8
33 3 6 0 31.217 62.435 1.72581 30.6 2.7 2.6 5.8
34 1 6 1 32.201 64.402 1.6785 106.0 9.4 9.0 5.9
35 2 6 1 33.978 67.956 1.60046 36.3 3.2 3.0 5.9
36 4 4 1 34.687 69.375 1.57172 328.2 29.1 27.5 5.9
37 0 8 0 34.832 69.664 1.566 75.0 6.6 6.3 5.9
38 3 7 0 35.359 70.718 1.54565 11.5 1.0 1.0 5.9
39 1 8 0 35.408 70.816 1.54379 24.1 2.1 2.0 5.9
40 5 2 1 36.14 72.279 1.51666 209.3 18.5 17.4 5.9
41 1 7 1 36.286 72.571 1.51139 241.0 21.4 20.1 6.0
42 3 6 1 36.848 73.695 1.49154 87.8 7.8 7.3 6.0
43 0 0 2 37.11 74.22 1.4825 282.6 25.0 23.5 6.0
44 5 3 1 37.661 75.321 1.46397 154.5 13.7 12.8 6.0
45 1 2 2 38.873 77.745 1.42522 55.3 4.9 4.6 6.0
46 0 8 1 40.237 80.473 1.38473 46.8 4.1 3.8 6.0
47 5 6 0 40.392 80.784 1.3803 13.7 1.2 1.1 6.1
48 6 4 0 40.512 81.025 1.37691 160.9 14.3 13.2 6.1
49 3 7 1 40.738 81.477 1.3706 11.4 1.0 0.9 6.1
50 1 8 1 40.785 81.571 1.3693 34.3 3.0 2.8 6.1
51 6 0 1 41.06 82.119 1.36175 29.4 2.6 2.4 6.1
52 2 8 1 42.422 84.845 1.32593 74.9 6.6 6.1 6.1
53 6 5 0 43.158 86.316 1.30766 23.5 2.1 1.9 6.1
54 3 2 2 43.253 86.506 1.30536 33.7 3.0 2.7 6.1
55 4 8 0 43.713 87.426 1.29435 48.4 4.3 3.9 6.2
56 2 4 2 44.049 88.099 1.28648 223.1 19.8 17.9 6.2
57 3 9 0 44.886 89.772 1.26748 12.4 1.1 1.0 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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