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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MELANOSTIBITE
2
Mn(2)Fe'''Sb'''''O(6)
Hexagonal R 3 Z = 6
R =0.0128 NR =549
3 .6 .24
Ref.Str.:
Musetti S., Biagioni C., Halenius U., Bonaccorsi E,. Zaccarini F. (2022)
* Mineral. Mag., 86, 903-909, https://doi.org/10.1180/mgm.2022.102
R: Locality - Sogruvan, Orebro Province, Sweden.
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.2314 alpha = 90.0
b = 5.2314 beta = 90.0
c = 14.3518 gamma = 120.0
Unit cell volume (cub. angs.) = 340.15
Molar volume ( cub.cm/mol.) = 34.15
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.19 0.0 Fe = 0.98, Sb = 0.02
2 0.0 0.0 0.9797 0.0 Mn = 1.00
3 0.3333 0.6667 0.3709 0.0 Mn = 1.00
4 0.3333 0.6667 0.1609 0.0 Sb = 0.95, Fe = 0.05
5 0.2907 0.3198 0.0948 0.0 O = 1.00
6 0.9812 0.2891 0.5838 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 0.19
2 2 0.0 0.0 0.9797
3 3 0.3333 0.6667 0.3709
4 4 0.3333 0.6667 0.1609
5 5 0.2907 0.3198 0.0948
6 6 0.9812 0.2891 0.5838
7 5 0.6802 0.9709 0.0948
8 5 0.0291 0.7093 0.0948
9 6 0.7109 0.6921 0.5838
10 6 0.3079 0.0188 0.5838
11 1 0.6667 0.3333 0.5233
12 1 0.3333 0.6667 0.8566
13 2 0.6667 0.3333 0.3131
14 2 0.3333 0.6667 0.6464
15 3 0.0 0.0 0.7043
16 3 0.6667 0.3333 0.0376
17 4 0.0 0.0 0.4942
18 4 0.6667 0.3333 0.8275
19 5 0.3469 0.3042 0.4281
20 5 0.3624 0.376 0.7615
21 6 0.3776 0.0254 0.9171
22 6 0.6412 0.6855 0.2505
23 5 0.6958 0.0426 0.4281
24 5 0.624 0.9865 0.7615
25 5 0.9574 0.6531 0.4281
26 5 0.0135 0.6375 0.7615
27 6 0.9746 0.3521 0.9171
28 6 0.3145 0.9558 0.2505
29 6 0.6479 0.6224 0.9171
30 6 0.0442 0.3587 0.2505
X-ray density (g/cm cub.) = 5.58
MU (1/cm) = 744.217 Mass attenuation coefficient (cm**2/g) = 133.294
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe ,Sb 2.712 6
2.1055 5
2.1055 5
2.1055 5
1.9736 6
1.9735 6
1.9735 6
2 Mn 2.724 6
2.3013 5
2.3013 5
2.3014 5
2.1126 6
2.1127 6
2.1126 6
3 Mn 2.724 6
2.0996 5
2.3314 6
2.0996 5
2.0996 5
2.3314 6
2.3315 6
4 Sb ,Fe 2.712 6
1.9588 5
1.9588 5
1.9587 5
2.0244 6
2.0244 6
2.0245 6
5 O 3.264 10
2.9687 5
2.7753 5
2.9687 5
2.7753 5
3.1275 6
2.9161 6
3.0898 6
2.9781 6
3.0892 6
2.6375 6
6 O 3.264 10
3.07 6
2.7088 6
2.7088 6
3.07 6
2.9162 5
3.1274 5
2.6376 5
3.0891 5
2.9783 5
3.0896 5
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 3 10.776 21.552 0.105 54.31 2 101.3 963.3
2 1 0 1 11.949 23.897 0.116 43.78 6 68.9 1077.3
3 1 0 -2 13.502 27.005 0.131 33.84 6 120.0 2526.7
4 1 0 4 18.542 37.085 0.178 17.07 6 249.3 5499.8
5 1 1 0 19.996 39.992 0.191 14.44 6 250.3 4691.5
6 1 0 -5 21.648 43.295 0.206 12.09 6 75.3 356.0
7 0 0 6 21.959 43.918 0.209 11.71 2 110.2 245.7
8 1 1 -3 22.938 45.876 0.218 10.61 6 149.3 1226.6
9 1 1 3 22.938 45.876 0.218 10.61 6 13.0 9.3
10 2 0 -1 23.562 47.125 0.223 9.99 6 47.0 114.5
11 2 0 2 24.461 48.921 0.231 9.17 6 73.6 258.1
12 2 0 -4 27.838 55.676 0.261 6.83 6 242.5 2085.1
13 1 0 7 28.611 57.222 0.268 6.42 6 48.6 78.6
14 2 0 5 30.199 60.399 0.281 5.69 6 80.0 189.0
15 1 1 -6 30.446 60.892 0.283 5.59 6 231.9 1558.5
16 1 1 6 30.446 60.892 0.283 5.59 6 205.8 1226.8
17 1 2 -1 31.739 63.479 0.294 5.1 6 66.4 116.6
18 2 1 1 31.739 63.479 0.294 5.1 6 39.8 41.9
19 1 0 -8 32.429 64.858 0.3 4.86 6 126.8 405.6
20 1 2 2 32.481 64.961 0.3 4.85 6 68.6 118.4
21 2 1 -2 32.481 64.961 0.3 4.85 6 88.3 196.1
22 0 0 9 34.119 68.238 0.314 4.37 2 94.3 67.2
23 1 2 -4 35.365 70.731 0.324 4.06 6 223.5 1051.2
24 2 1 4 35.365 70.731 0.324 4.06 6 195.6 805.2
25 2 0 -7 36.045 72.091 0.329 3.91 6 66.4 89.5
26 3 0 0 36.32 72.639 0.331 3.85 6 292.4 1707.7
27 1 2 5 37.462 74.925 0.34 3.64 6 51.2 49.5
28 2 1 -5 37.462 74.925 0.34 3.64 6 82.2 127.4
29 3 0 -3 38.396 76.793 0.347 3.48 6 69.9 88.1
30 3 0 3 38.396 76.793 0.347 3.48 6 72.4 94.6
31 2 0 8 39.495 78.99 0.356 3.32 6 98.0 165.3
32 1 0 10 40.826 81.652 0.365 3.16 6 203.5 678.2
33 1 1 -9 41.066 82.133 0.367 3.13 6 69.7 78.8
34 1 1 9 41.066 82.133 0.367 3.13 6 160.7 419.2
35 1 2 -7 42.888 85.777 0.38 2.96 6 38.6 22.9
36 2 1 7 42.888 85.777 0.38 2.96 6 63.4 61.8
37 2 2 0 43.15 86.301 0.382 2.94 6 194.7 578.3
38 3 0 -6 44.464 88.927 0.392 2.86 6 107.5 171.3
39 3 0 6 44.464 88.927 0.392 2.86 6 108.0 172.7
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 3 10.776 21.552 4.78393 963.3 17.5 17.7 5.6
2 1 0 1 11.949 23.897 4.32037 1077.3 19.6 19.8 5.6
3 1 0 2 13.502 27.005 3.8309 2526.7 45.9 46.3 5.6
4 1 0 4 18.542 37.085 2.81273 5499.8 100.0 100.0 5.7
5 1 1 0 19.996 39.992 2.6157 4691.5 85.3 85.1 5.7
6 1 0 5 21.648 43.295 2.42469 356.0 6.5 6.4 5.7
7 0 0 6 21.959 43.918 2.39197 245.7 4.5 4.4 5.7
8 1 1 3 22.938 45.876 2.29504 1235.9 22.5 22.3 5.7
9 2 0 1 23.562 47.125 2.23756 114.5 2.1 2.1 5.7
10 2 0 2 24.461 48.921 2.16019 258.1 4.7 4.6 5.7
11 2 0 4 27.838 55.676 1.91545 2085.1 37.9 37.1 5.8
12 1 0 7 28.611 57.222 1.86789 78.6 1.4 1.4 5.8
13 2 0 5 30.199 60.399 1.77821 189.0 3.4 3.3 5.8
14 1 1 6 30.446 60.892 1.76518 2785.3 50.6 49.2 5.8
15 1 2 1 31.739 63.479 1.70032 158.5 2.9 2.8 5.9
16 1 0 8 32.429 64.858 1.66797 405.6 7.4 7.1 5.9
17 2 1 2 32.481 64.961 1.66561 314.5 5.7 5.5 5.9
18 0 0 9 34.119 68.238 1.59464 67.2 1.2 1.2 5.9
19 1 2 4 35.365 70.731 1.5454 1856.4 33.8 32.3 5.9
20 2 0 7 36.045 72.091 1.52009 89.5 1.6 1.6 5.9
21 3 0 0 36.32 72.639 1.51018 1707.7 31.0 29.6 6.0
22 2 1 5 37.462 74.925 1.47057 176.9 3.2 3.1 6.0
23 3 0 3 38.396 76.793 1.44012 182.6 3.3 3.1 6.0
24 2 0 8 39.495 78.99 1.40636 165.3 3.0 2.8 6.0
25 1 0 10 40.826 81.652 1.36817 678.2 12.3 11.5 6.1
26 1 1 9 41.066 82.133 1.36157 498.0 9.1 8.5 6.1
27 2 1 7 42.888 85.777 1.31428 84.7 1.5 1.4 6.1
28 2 2 0 43.15 86.301 1.30785 578.3 10.5 9.7 6.1
29 3 0 6 44.464 88.927 1.27697 344.1 6.3 5.7 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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