Institute of Experimental Mineralogy
Russian Academy of Sciences
-------------------------------------------------
142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
***
*** W W W - X R A Y P O L ***
***********************
NIOBOIXIOLITE-(MN)
2, 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.
Crystal structure refinement for nioboixiolite-(Mn2+). N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.7559 alpha = 90.0
b = 5.7318 beta = 90.0
c = 5.1344 gamma = 90.0
Unit cell volume (cub. angs.) = 139.96
Molar volume ( cub.cm/mol.) = 21.08
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 = 0.48, Ta = 0.15, Mn = 0.25, Ti = 0.12
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.) = 5.85
MU (1/cm) = 797.319 Mass attenuation coefficient (cm**2/g) = 136.397
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Nb ,Ta ,Mn ,Ti 2.724 6
1.9845 2
2.0499 2
2.138 2
2.138 2
1.9845 2
2.0499 2
2 O 3.264 12
3.0162 2
3.0162 2
2.8742 2
2.8742 2
2.8765 2
2.8765 2
3.0255 2
2.6594 2
3.1119 2
2.7573 2
2.9733 2
2.9733 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 12.149 24.298 0.137 42.28 4 68.8 4082.5
2 1 1 1 14.978 29.957 0.168 27.13 8 109.9 13379.6
3 0 2 0 15.591 31.183 0.174 24.89 2 62.8 1001.7
4 0 0 2 17.46 34.921 0.195 19.47 2 98.9 1943.9
5 0 2 1 17.927 35.855 0.2 18.38 4 78.3 2303.6
6 2 0 0 18.901 37.801 0.21 16.36 2 77.1 992.0
7 1 0 2 19.936 39.872 0.221 14.54 4 36.4 392.5
8 1 2 1 20.354 40.708 0.226 13.88 8 35.6 718.4
9 1 1 2 21.5 42.999 0.238 12.28 8 51.6 1337.2
10 2 1 1 22.423 44.846 0.248 11.17 8 6.3 18.2
11 0 2 2 23.755 47.51 0.261 9.81 4 64.0 820.8
12 2 2 0 24.892 49.784 0.273 8.82 4 65.2 766.3
13 1 2 2 25.732 51.464 0.282 8.17 8 4.4 6.6
14 1 3 0 25.752 51.504 0.282 8.16 4 108.9 1975.5
15 2 0 2 26.202 52.404 0.287 7.84 4 122.6 2409.0
16 2 2 1 26.542 53.083 0.29 7.62 8 103.7 3348.5
17 1 3 1 27.365 54.729 0.298 7.11 8 12.3 43.7
18 2 1 2 27.486 54.973 0.3 7.04 8 6.2 11.0
19 1 1 3 29.791 59.583 0.323 5.86 8 91.3 1994.3
20 3 1 0 30.274 60.547 0.327 5.66 4 37.2 159.8
21 2 2 2 31.125 62.25 0.336 5.32 8 52.5 597.7
22 0 2 3 31.615 63.231 0.34 5.14 4 109.9 1267.0
23 3 1 1 31.734 63.469 0.341 5.1 8 89.8 1677.9
24 1 3 2 31.871 63.743 0.343 5.05 8 95.5 1880.6
25 0 4 0 32.517 65.034 0.349 4.84 2 63.9 201.7
26 2 3 1 32.581 65.162 0.35 4.81 8 5.9 6.9
27 1 2 3 33.276 66.551 0.356 4.6 8 0.2 0.0
28 0 4 1 33.924 67.848 0.362 4.42 4 91.0 748.0
29 2 1 3 34.79 69.58 0.37 4.2 8 0.0 0.0
30 3 0 2 34.825 69.649 0.371 4.19 4 20.9 37.2
31 3 2 1 35.112 70.225 0.373 4.12 8 20.6 71.0
32 1 4 1 35.529 71.058 0.377 4.02 8 6.5 7.0
33 3 1 2 35.921 71.841 0.381 3.94 8 47.3 359.9
34 2 3 2 36.72 73.441 0.388 3.77 8 3.3 1.7
35 0 0 4 36.877 73.753 0.39 3.74 2 78.0 232.6
36 0 4 2 37.997 75.994 0.4 3.54 4 22.2 35.8
37 2 2 3 38.041 76.082 0.4 3.54 8 50.8 373.1
38 1 0 4 38.431 76.861 0.403 3.47 4 20.9 30.9
39 1 3 3 38.724 77.448 0.406 3.43 8 5.8 4.7
40 2 4 0 38.874 77.747 0.407 3.41 4 11.7 9.5
41 3 2 2 39.135 78.271 0.41 3.37 8 2.8 1.0
42 3 3 0 39.151 78.302 0.41 3.37 4 82.0 462.4
43 1 1 4 39.489 78.978 0.413 3.32 8 39.9 216.1
44 1 4 2 39.536 79.073 0.413 3.31 8 19.3 50.4
45 2 4 1 40.187 80.374 0.419 3.23 8 76.8 778.6
46 4 0 0 40.38 80.76 0.421 3.21 2 105.8 366.6
47 3 3 1 40.462 80.925 0.421 3.2 8 4.4 2.5
48 0 2 4 41.112 82.224 0.427 3.13 4 49.3 154.9
49 3 1 3 42.517 85.033 0.439 2.99 8 68.2 569.0
50 1 2 4 42.624 85.249 0.44 2.98 8 2.8 1.0
51 4 1 1 42.722 85.444 0.44 2.98 8 6.8 5.6
52 2 0 4 42.995 85.991 0.443 2.95 4 94.1 533.8
53 2 3 3 43.282 86.564 0.445 2.93 8 0.0 0.0
54 1 5 0 43.724 87.447 0.449 2.9 4 49.9 147.6
55 2 1 4 44.032 88.063 0.451 2.88 8 4.0 1.9
56 2 4 2 44.078 88.156 0.452 2.88 8 41.5 202.2
57 3 3 2 44.35 88.7 0.454 2.86 8 84.5 834.2
58 0 4 3 44.514 89.028 0.455 2.85 4 69.9 284.5
59 4 2 0 44.539 89.078 0.455 2.85 4 43.1 108.3
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 12.149 24.298 3.66004 4082.5 30.5 30.6 5.6
2 1 1 1 14.978 29.957 2.98033 13379.6 100.0 100.0 5.6
3 0 2 0 15.591 31.183 2.8659 1001.7 7.5 7.5 5.6
4 0 0 2 17.46 34.921 2.5672 1943.9 14.5 14.5 5.7
5 0 2 1 17.927 35.855 2.50246 2303.6 17.2 17.1 5.7
6 2 0 0 18.901 37.801 2.37795 992.0 7.4 7.4 5.7
7 1 0 2 19.936 39.872 2.25909 392.5 2.9 2.9 5.7
8 1 2 1 20.354 40.708 2.2146 718.4 5.4 5.3 5.7
9 1 1 2 21.5 42.999 2.10174 1337.2 10.0 9.9 5.7
10 0 2 2 23.755 47.51 1.9122 820.8 6.1 6.0 5.7
11 2 2 0 24.892 49.784 1.83002 766.3 5.7 5.6 5.7
12 1 3 0 25.752 51.504 1.77289 1982.1 14.8 14.5 5.8
13 2 0 2 26.202 52.404 1.74454 2409.0 18.0 17.6 5.8
14 2 2 1 26.542 53.083 1.7238 3348.5 25.0 24.4 5.8
15 1 1 3 29.791 59.583 1.55034 1994.3 14.9 14.4 5.8
16 3 1 0 30.274 60.547 1.52794 159.8 1.2 1.2 5.8
17 2 2 2 31.125 62.25 1.49016 597.7 4.5 4.3 5.8
18 0 2 3 31.615 63.231 1.46939 1267.0 9.5 9.1 5.9
19 3 1 1 31.734 63.469 1.46447 1677.9 12.5 12.1 5.9
20 1 3 2 31.871 63.743 1.45882 1880.6 14.1 13.5 5.9
21 0 4 0 32.517 65.034 1.43295 201.7 1.5 1.4 5.9
22 0 4 1 33.924 67.848 1.38021 748.0 5.6 5.3 5.9
23 3 1 2 35.921 71.841 1.31298 359.9 2.7 2.6 5.9
24 0 0 4 36.877 73.753 1.2836 232.6 1.7 1.6 6.0
25 2 2 3 38.041 76.082 1.25 373.1 2.8 2.6 6.0
26 3 3 0 39.151 78.302 1.22001 463.5 3.5 3.2 6.0
27 1 1 4 39.489 78.978 1.21127 216.1 1.6 1.5 6.0
28 2 4 1 40.187 80.374 1.1937 778.6 5.8 5.4 6.0
29 4 0 0 40.38 80.76 1.18897 366.6 2.7 2.6 6.1
30 0 2 4 41.112 82.224 1.17147 154.9 1.2 1.1 6.1
31 3 1 3 42.517 85.033 1.1398 569.0 4.3 3.9 6.1
32 2 0 4 42.995 85.991 1.12954 533.8 4.0 3.7 6.1
33 1 5 0 43.724 87.447 1.11444 147.6 1.1 1.0 6.2
34 2 4 2 44.078 88.156 1.1073 202.2 1.5 1.4 6.2
35 3 3 2 44.35 88.7 1.10191 834.2 6.2 5.7 6.2
36 0 4 3 44.514 89.028 1.0987 392.8 2.9 2.7 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)
|