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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JIMBOITE
1, f-kotoite
Mn(3)[BO(3)](2)
Orthorhombic P nmn Z = 2
R =0.039 NR =607
29 .3 .1990
Ref.Str.:
O.S. Bondareva, M.A. Simonov, N.V. Belov (1978)
* Kristallogr., 23, 491-493 [Soviet Physics-Crystallogr. 23, 272-273]
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.658 alpha = 90.0
b = 8.74 beta = 90.0
c = 4.646 gamma = 90.0
Unit cell volume (cub. angs.) = 229.75
Molar volume ( cub.cm/mol.) = 69.19
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 Mn = 1.00
2 0.0 0.3115 0.5 0.0 Mn = 1.00
3 0.2551 0.0 0.543 0.0 B = 1.00
4 0.318 0.0 0.2529 0.0 O = 1.00
5 0.2099 0.1349 0.6919 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 0.0 0.3115 0.5
3 3 0.2551 0.0 0.543
4 4 0.318 0.0 0.2529
5 5 0.2099 0.1349 0.6919
6 2 0.0 0.6885 0.5
7 3 0.7449 0.0 0.457
8 4 0.682 0.0 0.7471
9 5 0.7901 0.8651 0.3081
10 5 0.2099 0.8651 0.6919
11 5 0.7901 0.1349 0.3081
12 1 0.5 0.5 0.5
13 2 0.5 0.8115 0.0
14 3 0.2449 0.5 0.043
15 4 0.182 0.5 0.7529
16 5 0.2901 0.6349 0.1919
17 2 0.5 0.1885 0.0
18 3 0.7551 0.5 0.957
19 4 0.818 0.5 0.2471
20 5 0.7099 0.3651 0.8081
21 5 0.2901 0.3651 0.1919
22 5 0.7099 0.6349 0.8081
X-ray density (g/cm cub.) = 4.08
MU (1/cm) = 695.47 Mass attenuation coefficient (cm**2/g) = 170.407
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Mn 2.724 6
2.1489 4
2.2022 5
2.1489 4
2.2022 5
2.2022 5
2.2022 5
2 Mn 2.724 6
2.1419 5
2.1419 5
2.2705 4
2.2705 4
2.2277 5
2.2277 5
3 B 1.872 3
1.394 4
1.3907 5
1.3907 5
4 O 3.264 12
2.434 5
2.9253 5
3.0844 4
3.1247 4
2.931 5
3.2214 5
2.434 5
2.9253 5
2.931 5
3.2214 5
3.2074 5
3.2074 5
5 O 3.264 9
2.9253 4
2.434 4
2.931 4
3.2214 4
2.3581 5
2.9701 5
3.2074 4
3.1065 5
3.1065 5
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 0 9.333 18.667 0.105 73.11 4 7.8 34.1
2 0 2 0 10.152 20.305 0.114 61.46 2 18.1 76.1
3 0 1 1 10.822 21.645 0.122 53.83 4 46.6 885.2
4 1 0 1 12.388 24.776 0.139 40.59 4 45.4 634.9
5 1 1 1 13.41 26.821 0.151 34.33 8 11.0 63.2
6 2 0 0 15.8 31.6 0.177 24.19 2 45.6 190.3
7 1 2 1 16.12 32.24 0.18 23.16 8 94.4 3130.0
8 1 3 0 17.301 34.602 0.193 19.87 4 86.8 1133.8
9 0 3 1 18.185 36.369 0.203 17.81 4 28.2 107.2
10 2 0 1 18.589 37.179 0.207 16.97 4 36.6 172.5
11 2 2 0 18.926 37.853 0.211 16.31 4 35.7 157.8
12 2 1 1 19.314 38.628 0.215 15.6 8 82.3 1603.1
13 0 0 2 19.365 38.73 0.215 15.51 2 62.9 232.6
14 1 3 1 19.906 39.813 0.221 14.59 8 48.5 520.2
15 0 4 0 20.642 41.284 0.229 13.45 2 27.2 37.6
16 1 0 2 21.005 42.01 0.233 12.94 4 30.8 92.9
17 2 2 1 21.363 42.725 0.236 12.46 8 12.9 31.2
18 1 1 2 21.662 43.323 0.24 12.08 8 11.6 24.6
19 0 2 2 22.057 44.114 0.244 11.6 4 22.9 46.3
20 1 2 2 23.543 47.087 0.259 10.01 8 0.9 0.1
21 1 4 1 24.373 48.746 0.268 9.25 8 34.6 167.5
22 2 3 1 24.467 48.933 0.269 9.17 8 28.1 109.7
23 3 1 0 24.697 49.394 0.271 8.98 4 9.7 6.4
24 2 0 2 25.408 50.815 0.279 8.41 4 123.5 973.2
25 2 1 2 25.977 51.954 0.284 8.0 8 7.6 7.1
26 3 0 1 26.154 52.308 0.286 7.88 4 24.1 34.6
27 1 3 2 26.45 52.899 0.289 7.68 8 100.9 1184.0
28 2 4 0 26.451 52.903 0.289 7.68 4 42.6 105.6
29 3 1 1 26.712 53.425 0.292 7.51 8 12.6 18.1
30 1 5 0 27.465 54.931 0.299 7.05 4 37.6 75.7
31 2 2 2 27.636 55.272 0.301 6.95 8 11.8 14.8
32 0 5 1 28.088 56.175 0.306 6.7 4 84.5 362.3
33 3 2 1 28.341 56.683 0.308 6.56 8 71.4 506.8
34 2 4 1 28.378 56.757 0.309 6.54 8 2.1 0.4
35 0 4 2 28.945 57.89 0.314 6.26 4 45.0 95.9
36 3 3 0 29.113 58.226 0.316 6.18 4 117.9 650.2
37 1 5 1 29.348 58.695 0.318 6.07 8 25.1 57.9
38 1 4 2 30.182 60.365 0.326 5.7 8 15.7 21.3
39 2 3 2 30.264 60.527 0.327 5.66 8 7.9 5.4
40 0 1 3 30.34 60.68 0.328 5.63 4 64.4 176.8
41 3 3 1 30.931 61.862 0.334 5.39 8 19.0 29.5
42 1 0 3 31.043 62.086 0.335 5.35 4 22.2 20.0
43 1 1 3 31.544 63.088 0.34 5.17 8 10.0 7.9
44 3 0 2 31.741 63.482 0.341 5.1 4 17.7 12.1
45 0 6 0 31.924 63.848 0.343 5.03 2 98.7 185.8
46 3 1 2 32.236 64.472 0.346 4.93 8 3.5 0.9
47 2 5 1 32.948 65.897 0.353 4.7 8 82.3 482.5
48 4 0 0 32.995 65.989 0.353 4.69 2 102.9 187.9
49 1 2 3 33.023 66.045 0.354 4.68 8 66.1 309.6
50 3 2 2 33.698 67.397 0.36 4.48 8 1.8 0.2
51 2 4 2 33.732 67.464 0.36 4.47 8 14.1 13.5
52 0 3 3 34.284 68.567 0.366 4.32 4 46.4 70.5
53 3 4 1 34.362 68.724 0.366 4.3 8 18.2 21.7
54 2 0 3 34.544 69.087 0.368 4.26 4 16.4 8.6
55 1 5 2 34.614 69.227 0.369 4.24 8 15.7 15.8
56 4 0 1 34.697 69.394 0.37 4.22 4 34.1 37.2
57 1 6 1 34.796 69.592 0.37 4.19 8 10.1 6.5
58 4 2 0 34.916 69.832 0.372 4.16 4 8.1 2.1
59 2 1 3 35.018 70.037 0.372 4.14 8 37.2 87.1
60 4 1 1 35.171 70.342 0.374 4.1 8 36.5 82.7
61 1 3 3 35.416 70.832 0.376 4.05 8 26.5 43.2
62 3 3 2 36.071 72.141 0.382 3.9 8 51.1 154.8
63 2 2 3 36.427 72.854 0.385 3.83 8 9.2 4.9
64 2 6 0 36.497 72.994 0.386 3.82 4 37.6 41.0
65 4 2 1 36.577 73.154 0.387 3.8 8 9.9 5.6
66 3 5 0 36.929 73.858 0.39 3.73 4 1.7 0.1
67 2 5 2 37.955 75.909 0.399 3.55 8 3.5 0.7
68 2 6 1 38.13 76.261 0.401 3.52 8 13.1 9.2
69 3 5 1 38.556 77.112 0.405 3.46 8 9.2 4.4
70 0 6 2 38.621 77.241 0.405 3.45 4 45.9 55.0
71 1 4 3 38.657 77.315 0.405 3.44 8 18.3 17.5
72 2 3 3 38.73 77.459 0.406 3.43 8 1.0 0.1
73 4 3 1 38.877 77.753 0.407 3.41 8 23.2 27.9
74 1 7 0 39.181 78.362 0.41 3.36 4 45.9 53.8
75 3 4 2 39.292 78.584 0.411 3.35 8 7.9 3.1
76 4 0 2 39.611 79.222 0.414 3.3 4 71.3 127.4
77 0 7 1 39.704 79.408 0.415 3.29 4 10.7 2.9
78 1 6 2 39.705 79.41 0.415 3.29 8 8.6 3.7
79 3 0 3 40.059 80.119 0.418 3.25 4 38.3 36.1
80 4 1 2 40.063 80.127 0.418 3.25 8 8.7 3.7
81 4 4 0 40.444 80.889 0.421 3.2 4 18.4 8.2
82 3 1 3 40.51 81.021 0.422 3.19 8 3.0 0.4
83 1 7 1 40.781 81.561 0.424 3.16 8 10.8 5.6
84 4 2 2 41.413 82.827 0.429 3.09 8 2.0 0.2
85 0 0 4 41.543 83.085 0.43 3.08 2 87.9 90.2
86 0 5 3 41.645 83.29 0.431 3.07 4 54.9 70.1
87 3 2 3 41.858 83.715 0.433 3.05 8 59.2 162.0
88 2 4 3 41.889 83.777 0.433 3.05 8 3.9 0.7
89 4 4 1 42.033 84.066 0.435 3.04 8 6.3 1.8
90 1 0 4 42.61 85.22 0.439 2.99 4 14.7 4.9
91 1 5 3 42.712 85.424 0.44 2.98 8 19.1 16.5
92 2 6 2 42.919 85.838 0.442 2.96 8 61.5 169.9
93 1 1 4 43.056 86.113 0.443 2.95 8 1.5 0.1
94 0 2 4 43.33 86.66 0.445 2.93 4 3.6 0.3
95 3 5 2 43.334 86.668 0.445 2.93 8 35.0 54.3
96 5 1 0 43.344 86.689 0.446 2.93 4 9.1 1.9
97 3 6 1 43.505 87.01 0.447 2.92 8 7.1 2.2
98 4 3 2 43.647 87.295 0.448 2.91 8 10.1 4.5
99 2 7 1 43.981 87.963 0.451 2.89 8 16.1 11.3
100 3 3 3 44.089 88.178 0.452 2.88 8 13.5 8.0
101 1 2 4 44.393 88.786 0.454 2.86 8 8.9 3.4
102 5 0 1 44.475 88.95 0.455 2.86 4 28.7 17.8
103 0 8 0 44.835 89.669 0.458 2.84 2 13.0 1.8
104 5 1 1 44.92 89.84 0.458 2.83 8 11.3 5.5
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 0 9.333 18.667 4.74962 34.1 1.1 1.1 5.6
2 0 2 0 10.152 20.305 4.37 76.1 2.4 2.5 5.6
3 0 1 1 10.822 21.645 4.1024 885.2 28.3 28.5 5.6
4 1 0 1 12.388 24.776 3.5906 634.9 20.3 20.4 5.6
5 1 1 1 13.41 26.821 3.32125 63.2 2.0 2.0 5.6
6 2 0 0 15.8 31.6 2.829 190.3 6.1 6.1 5.6
7 1 2 1 16.12 32.24 2.77425 3130.0 100.0 100.0 5.6
8 1 3 0 17.301 34.602 2.59014 1133.8 36.2 36.1 5.7
9 0 3 1 18.185 36.369 2.46821 107.2 3.4 3.4 5.7
10 2 0 1 18.589 37.179 2.4163 172.5 5.5 5.5 5.7
11 2 2 0 18.926 37.853 2.37481 157.8 5.0 5.0 5.7
12 2 1 1 19.314 38.628 2.32893 1603.1 51.2 50.9 5.7
13 0 0 2 19.365 38.73 2.323 232.6 7.4 7.4 5.7
14 1 3 1 19.906 39.813 2.26232 520.2 16.6 16.5 5.7
15 0 4 0 20.642 41.284 2.185 37.6 1.2 1.2 5.7
16 1 0 2 21.005 42.01 2.14893 92.9 3.0 2.9 5.7
17 0 2 2 22.057 44.114 2.0512 46.3 1.5 1.5 5.7
18 1 4 1 24.373 48.746 1.86656 167.5 5.4 5.3 5.7
19 2 3 1 24.467 48.933 1.85985 109.7 3.5 3.4 5.7
20 2 0 2 25.408 50.815 1.7953 973.2 31.1 30.5 5.8
21 3 0 1 26.154 52.308 1.7475 34.6 1.1 1.1 5.8
22 1 3 2 26.45 52.899 1.72937 1289.6 41.2 40.3 5.8
23 1 5 0 27.465 54.931 1.67011 75.7 2.4 2.4 5.8
24 0 5 1 28.088 56.175 1.63604 362.3 11.6 11.3 5.8
25 3 2 1 28.341 56.683 1.62258 506.8 16.2 15.8 5.8
26 0 4 2 28.945 57.89 1.59158 95.9 3.1 3.0 5.8
27 3 3 0 29.113 58.226 1.58321 650.2 20.8 20.2 5.8
28 1 5 1 29.348 58.695 1.57165 57.9 1.9 1.8 5.8
29 0 1 3 30.34 60.68 1.52491 176.8 5.6 5.5 5.8
30 0 6 0 31.924 63.848 1.45667 185.8 5.9 5.7 5.9
31 2 5 1 32.948 65.897 1.41626 482.5 15.4 14.8 5.9
32 1 2 3 33.023 66.045 1.41343 497.5 15.9 15.3 5.9
33 0 3 3 34.284 68.567 1.36747 70.5 2.3 2.2 5.9
34 4 0 1 34.697 69.394 1.35317 37.2 1.2 1.1 5.9
35 2 1 3 35.018 70.037 1.34232 87.1 2.8 2.7 5.9
36 4 1 1 35.171 70.342 1.33724 82.7 2.6 2.5 5.9
37 1 3 3 35.416 70.832 1.3292 43.2 1.4 1.3 5.9
38 3 3 2 36.071 72.141 1.30826 154.8 4.9 4.7 5.9
39 2 6 0 36.497 72.994 1.29507 41.0 1.3 1.2 6.0
40 0 6 2 38.621 77.241 1.23411 55.0 1.8 1.7 6.0
41 1 7 0 39.181 78.362 1.21924 53.8 1.7 1.6 6.0
42 4 0 2 39.611 79.222 1.20815 127.4 4.1 3.8 6.0
43 3 0 3 40.059 80.119 1.19687 39.9 1.3 1.2 6.0
44 0 0 4 41.543 83.085 1.1615 90.2 2.9 2.7 6.1
45 0 5 3 41.645 83.29 1.15917 70.1 2.2 2.1 6.1
46 3 2 3 41.858 83.715 1.15435 162.0 5.2 4.8 6.1
47 2 6 2 42.919 85.838 1.13116 169.9 5.4 5.0 6.1
48 3 5 2 43.334 86.668 1.12244 56.2 1.8 1.6 6.1
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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