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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NIOBOIXIOLITE-(MN)
1, t-ixiolite, f-ixiolite, g-ixiolite
[Nb(0.67)Mn(0.33)]O(2)
Orthorhombic P bcn Z = 4
R =0.0474 NR =151
22 .11 .23
Ref.Str.:
Chukanov N.V., Pekov I.V., Zubkova N.V., Yapaskurt V.O., Shelukhina Y.S.,
Britvin S.N., Pushcharovsky D.Y. (2023) * ZRMO, 152(1), 8-17
L: $Mn2+1.04 Nb1.59 Ta0.59 Ti0.47 Sc0.13 Zr0.07 Y0.06
Sn0.03 U0.03 Fe3+0.01 O8$
R: IMA2021-050a. Locality - Malkhan pegmatite field,
Krasnochikoisky District, Zabaikalsky Krai, Siberia, Russia. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.762 alpha = 90.0
b = 5.739 beta = 90.0
c = 5.149 gamma = 90.0
Unit cell volume (cub. angs.) = 140.72
Molar volume ( cub.cm/mol.) = 21.19
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.3281 0.25 0.0 Nb = 0.67, Mn = 0.33
2 0.727 0.1132 0.417 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.3281 0.25
2 2 0.727 0.1132 0.417
3 1 0.5 0.1719 0.75
4 2 0.773 0.3868 0.917
5 1 0.5 0.8281 0.25
6 2 0.773 0.6132 0.417
7 1 0.0 0.6719 0.75
8 2 0.727 0.8868 0.917
9 2 0.227 0.6132 0.083
10 2 0.273 0.8868 0.583
11 2 0.273 0.1132 0.083
12 2 0.227 0.3868 0.583
X-ray density (g/cm cub.) = 5.3
MU (1/cm) = 710.57 Mass attenuation coefficient (cm**2/g) = 134.004
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Nb ,Mn 2.724 6
1.9876 2
2.0547 2
2.1413 2
2.1413 2
1.9876 2
2.0547 2
2 O 3.264 12
3.0235 2
3.0235 2
2.8778 2
2.8778 2
2.8838 2
2.8838 2
3.0297 2
2.6632 2
3.1173 2
2.7625 2
2.9775 2
2.9775 2
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 12.133 24.267 0.136 42.39 4 63.5 3455.3
2 1 1 1 14.951 29.902 0.167 27.24 8 100.3 11064.2
3 0 2 0 15.571 31.143 0.174 24.96 2 56.7 811.5
4 0 0 2 17.409 34.819 0.194 19.6 2 88.2 1539.3
5 0 2 1 17.897 35.794 0.199 18.45 4 69.5 1798.1
6 2 0 0 18.875 37.751 0.21 16.41 2 66.4 731.7
7 1 0 2 19.884 39.769 0.221 14.62 4 36.4 391.8
8 1 2 1 20.321 40.642 0.225 13.93 8 35.6 714.8
9 1 1 2 21.447 42.895 0.237 12.35 8 46.8 1091.7
10 2 1 1 22.387 44.774 0.247 11.21 8 6.3 18.1
11 0 2 2 23.701 47.402 0.261 9.86 4 58.4 679.7
12 2 2 0 24.858 49.717 0.273 8.84 4 59.7 636.5
13 1 2 2 25.677 51.353 0.281 8.22 8 4.4 6.5
14 1 3 0 25.717 51.435 0.282 8.19 4 99.0 1621.7
15 2 0 2 26.146 52.291 0.286 7.88 4 112.8 2027.8
16 2 2 1 26.5 53.001 0.29 7.64 8 95.6 2823.8
17 1 3 1 27.322 54.644 0.298 7.13 8 11.3 36.9
18 2 1 2 27.429 54.857 0.299 7.07 8 6.2 11.0
19 1 1 3 29.708 59.415 0.322 5.9 8 83.0 1642.0
20 3 1 0 30.231 60.462 0.327 5.68 4 32.8 123.0
21 2 2 2 31.063 62.126 0.335 5.34 8 47.3 483.1
22 0 2 3 31.53 63.06 0.339 5.17 4 102.3 1093.7
23 3 1 1 31.684 63.369 0.341 5.12 8 81.7 1378.4
24 1 3 2 31.808 63.617 0.342 5.07 8 86.4 1528.5
25 0 4 0 32.471 64.942 0.348 4.85 2 60.5 179.2
26 2 3 1 32.53 65.061 0.349 4.83 8 5.9 6.9
27 1 2 3 33.188 66.377 0.355 4.63 8 0.2 0.0
28 0 4 1 33.871 67.742 0.362 4.43 4 82.8 614.0
29 2 1 3 34.701 69.401 0.37 4.22 8 0.0 0.0
30 3 0 2 34.756 69.513 0.37 4.2 4 20.9 37.1
31 3 2 1 35.057 70.114 0.373 4.13 8 20.6 70.7
32 1 4 1 35.473 70.947 0.377 4.03 8 6.6 7.0
33 3 1 2 35.851 71.702 0.38 3.95 8 43.2 298.4
34 2 3 2 36.649 73.299 0.387 3.79 8 3.3 1.7
35 0 0 4 36.755 73.51 0.388 3.77 2 69.5 183.6
36 0 4 2 37.924 75.848 0.399 3.56 4 19.0 26.0
37 2 2 3 37.947 75.893 0.399 3.55 8 43.8 275.3
38 1 0 4 38.307 76.613 0.402 3.49 4 20.9 30.9
39 1 3 3 38.629 77.257 0.405 3.44 8 4.9 3.4
40 2 4 0 38.815 77.631 0.407 3.42 4 8.5 4.9
41 3 2 2 39.06 78.119 0.409 3.38 8 2.8 1.0
42 3 3 0 39.092 78.184 0.409 3.38 4 73.7 370.8
43 1 1 4 39.363 78.726 0.412 3.34 8 36.1 175.3
44 1 4 2 39.46 78.921 0.413 3.33 8 19.3 50.2
45 2 4 1 40.122 80.244 0.418 3.24 8 69.3 627.8
46 4 0 0 40.317 80.635 0.42 3.22 2 97.7 309.9
47 3 3 1 40.396 80.792 0.421 3.21 8 3.6 1.7
48 0 2 4 40.984 81.967 0.426 3.14 4 44.8 127.4
49 3 1 3 42.413 84.827 0.438 3.0 8 61.3 455.3
50 1 2 4 42.493 84.986 0.438 2.99 8 2.8 1.0
51 4 1 1 42.65 85.3 0.44 2.98 8 6.8 5.6
52 2 0 4 42.863 85.725 0.442 2.96 4 86.3 446.1
53 2 3 3 43.177 86.354 0.444 2.94 8 0.0 0.0
54 1 5 0 43.655 87.31 0.448 2.91 4 45.0 118.7
55 2 1 4 43.897 87.793 0.45 2.89 8 4.0 1.9
56 2 4 2 43.992 87.984 0.451 2.88 8 38.5 173.1
57 3 3 2 44.263 88.525 0.453 2.87 8 76.8 683.9
58 0 4 3 44.407 88.814 0.454 2.86 4 62.8 227.8
59 4 2 0 44.467 88.934 0.455 2.86 4 38.9 87.1
60 1 5 1 44.938 89.875 0.458 2.83 8 56.7 368.3
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 12.133 24.267 3.6647 3455.3 31.2 31.4 5.6
2 1 1 1 14.951 29.902 2.98569 11064.2 100.0 100.0 5.6
3 0 2 0 15.571 31.143 2.8695 811.5 7.3 7.3 5.6
4 0 0 2 17.409 34.819 2.5745 1539.3 13.9 13.9 5.7
5 0 2 1 17.897 35.794 2.50654 1798.1 16.3 16.2 5.7
6 2 0 0 18.875 37.751 2.381 731.7 6.6 6.6 5.7
7 1 0 2 19.884 39.769 2.26472 391.8 3.5 3.5 5.7
8 1 2 1 20.321 40.642 2.21804 714.8 6.5 6.4 5.7
9 1 1 2 21.447 42.895 2.10662 1091.7 9.9 9.7 5.7
10 0 2 2 23.701 47.402 1.91628 679.7 6.1 6.0 5.7
11 2 2 0 24.858 49.717 1.83235 636.5 5.8 5.6 5.7
12 1 3 0 25.717 51.435 1.77512 1621.7 14.7 14.3 5.8
13 2 0 2 26.146 52.291 1.74803 2027.8 18.3 17.9 5.8
14 2 2 1 26.5 53.001 1.7263 2823.8 25.5 24.9 5.8
15 1 1 3 29.708 59.415 1.55431 1642.0 14.8 14.4 5.8
16 3 1 0 30.231 60.462 1.52989 123.0 1.1 1.1 5.8
17 2 2 2 31.063 62.126 1.49285 483.1 4.4 4.2 5.8
18 0 2 3 31.53 63.06 1.47296 1093.7 9.9 9.5 5.9
19 3 1 1 31.684 63.369 1.46653 1378.4 12.5 12.0 5.9
20 1 3 2 31.808 63.617 1.46141 1528.5 13.8 13.3 5.9
21 0 4 0 32.471 64.942 1.43475 179.2 1.6 1.6 5.9
22 0 4 1 33.871 67.742 1.3821 614.0 5.5 5.3 5.9
23 3 1 2 35.851 71.702 1.3152 298.4 2.7 2.6 5.9
24 0 0 4 36.755 73.51 1.28725 183.6 1.7 1.6 6.0
25 2 2 3 37.947 75.893 1.25264 301.2 2.7 2.6 6.0
26 3 3 0 39.092 78.184 1.22157 370.8 3.4 3.1 6.0
27 1 1 4 39.363 78.726 1.21451 175.3 1.6 1.5 6.0
28 2 4 1 40.122 80.244 1.19531 627.8 5.7 5.3 6.0
29 4 0 0 40.317 80.635 1.1905 309.9 2.8 2.6 6.1
30 0 2 4 40.984 81.967 1.17449 127.4 1.2 1.1 6.1
31 3 1 3 42.413 84.827 1.14205 455.3 4.1 3.8 6.1
32 2 0 4 42.863 85.725 1.13236 446.1 4.0 3.7 6.1
33 1 5 0 43.655 87.31 1.11584 118.7 1.1 1.0 6.2
34 2 4 2 43.992 87.984 1.10902 173.1 1.6 1.4 6.2
35 3 3 2 44.263 88.525 1.10363 683.9 6.2 5.6 6.2
36 0 4 3 44.407 88.814 1.10079 227.8 2.1 1.9 6.2
37 1 5 1 44.938 89.875 1.09053 368.3 3.3 3.0 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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