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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PYROPHANITE
1, t-ilmenite, s-ilmenite
MnTiO(3)
Hexagonal R 3(-) Z = 6
R3(-)
14 .4 .1992
Ref.Str.:
1. Smyth J.R., Bish D.L. (1988)
* Crystal structures and cation sites of the rock-forming
minerals. Boston.
2. Wyckoff R.G.W. (1963)
* Crystal Structures
3. E.L. Belokoneva, V.K. Garanin, G.P. Kudrjavtseva, M.A. Simonov,
N.V. Belov (1978)
* Dokl. Akad. Nauk SSSR, 242, 330-332
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.137 alpha = 90.0
b = 5.137 beta = 90.0
c = 14.283 gamma = 120.0
Unit cell volume (cub. angs.) = 326.41
Molar volume ( cub.cm/mol.) = 32.77
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.357 0.28 Mn = 1.00
2 0.0 0.0 0.143 0.09 Ti = 1.00
3 0.308 0.006 0.2491 0.26 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.357
2 2 0.0 0.0 0.143
3 3 0.308 0.006 0.2491
4 3 0.994 0.302 0.2491
5 3 0.698 0.692 0.2491
6 1 0.6667 0.3333 0.6903
7 1 0.3333 0.6667 0.0237
8 2 0.6667 0.3333 0.4763
9 2 0.3333 0.6667 0.8097
10 3 0.6607 0.6353 0.5824
11 3 0.0313 0.3587 0.9158
12 3 0.3647 0.0253 0.5824
13 3 0.6413 0.6727 0.9158
14 3 0.9747 0.3393 0.5824
15 3 0.3273 0.9686 0.9158
16 1 0.0 0.0 0.643
17 2 0.0 0.0 0.857
18 3 0.692 0.994 0.7509
19 3 0.006 0.698 0.7509
20 3 0.302 0.308 0.7509
21 1 0.3333 0.6667 0.3097
22 1 0.6667 0.3333 0.9763
23 2 0.3333 0.6667 0.5237
24 2 0.6667 0.3333 0.1903
25 3 0.3393 0.3647 0.4176
26 3 0.9687 0.6413 0.0842
27 3 0.6353 0.9747 0.4176
28 3 0.3587 0.3273 0.0842
29 3 0.0253 0.6607 0.4176
30 3 0.6727 0.0314 0.0842
X-ray density (g/cm cub.) = 4.6
MU (1/cm) = 798.611 Mass attenuation coefficient (cm**2/g) = 173.517
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Mn 2.724 6
2.1979 3
2.1978 3
2.1979 3
2.0077 3
2.0077 3
2.0077 3
2 Ti 2.568 6
2.1799 3
2.1799 3
2.1799 3
1.9566 3
1.9567 3
1.9566 3
3 O 3.264 12
3.0614 3
2.7141 3
3.1381 3
3.0614 3
3.1381 3
2.7141 3
2.9857 3
2.971 3
2.9857 3
2.812 3
2.9103 3
2.971 3
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 0 0 3 9.311 18.622 0.105 73.48 2 10.9 16.3
2 1 0 1 10.448 20.897 0.118 57.91 6 6.7 14.8
3 1 0 -2 11.77 23.541 0.132 45.18 6 65.9 1105.6
4 1 0 4 16.058 32.116 0.18 23.36 6 182.3 4372.7
5 1 1 0 17.451 34.903 0.195 19.49 6 159.9 2806.2
6 1 0 -5 18.69 37.381 0.208 16.77 6 1.3 0.2
7 0 0 6 18.88 37.759 0.21 16.4 2 29.8 27.3
8 1 1 -3 19.923 39.846 0.221 14.56 6 67.7 376.0
9 1 1 3 19.923 39.846 0.221 14.56 6 90.8 676.4
10 2 0 -1 20.516 41.031 0.227 13.64 6 11.5 10.2
11 2 0 2 21.266 42.532 0.235 12.59 6 27.0 51.8
12 2 0 -4 24.078 48.156 0.265 9.51 6 178.8 1712.4
13 1 0 7 24.54 49.079 0.27 9.11 6 12.3 7.7
14 2 0 5 26.033 52.066 0.285 7.96 6 5.2 1.2
15 1 1 -6 26.179 52.358 0.286 7.86 6 148.5 976.0
16 1 1 6 26.179 52.358 0.286 7.86 6 144.1 919.7
17 1 2 -1 27.468 54.937 0.299 7.05 6 13.9 7.6
18 2 1 1 27.468 54.937 0.299 7.05 6 25.5 25.7
19 1 0 -8 27.703 55.406 0.302 6.91 6 112.3 490.9
20 1 2 2 28.075 56.15 0.305 6.7 6 29.0 31.8
21 2 1 -2 28.075 56.15 0.305 6.7 6 34.6 45.2
22 0 0 9 29.037 58.073 0.315 6.21 2 5.7 0.4
23 1 2 -4 30.421 60.842 0.329 5.6 6 152.4 732.5
24 2 1 4 30.421 60.842 0.329 5.6 6 146.0 672.1
25 2 0 -7 30.816 61.631 0.333 5.44 6 5.2 0.8
26 3 0 0 31.294 62.588 0.337 5.26 6 215.3 1372.2
27 1 2 5 32.111 64.223 0.345 4.97 6 15.6 6.8
28 2 1 -5 32.111 64.223 0.345 4.97 6 18.4 9.5
29 3 0 -3 32.96 65.919 0.353 4.7 6 6.5 1.1
30 3 0 3 32.96 65.919 0.353 4.7 6 5.9 0.9
31 2 0 8 33.588 67.177 0.359 4.51 6 81.8 169.9
32 1 0 10 34.5 69.001 0.368 4.27 6 139.6 468.4
33 1 1 -9 34.788 69.576 0.37 4.2 6 48.7 56.1
34 1 1 9 34.788 69.576 0.37 4.2 6 48.2 54.8
35 1 2 -7 36.413 72.826 0.385 3.83 6 21.6 10.1
36 2 1 7 36.413 72.826 0.385 3.83 6 8.0 1.4
37 2 2 0 36.855 73.71 0.389 3.75 6 116.5 286.6
38 3 0 -6 37.732 75.465 0.397 3.59 6 38.9 30.6
39 3 0 6 37.732 75.465 0.397 3.59 6 39.0 30.7
40 1 0 -11 38.169 76.337 0.401 3.52 6 6.2 0.7
41 2 2 -3 38.406 76.812 0.403 3.48 6 45.2 40.0
42 2 2 3 38.406 76.812 0.403 3.48 6 33.2 21.6
43 1 3 1 38.8 77.6 0.407 3.42 6 8.1 1.3
44 3 1 -1 38.8 77.6 0.407 3.42 6 11.0 2.3
45 1 2 8 38.997 77.994 0.408 3.39 6 78.0 116.2
46 2 1 -8 38.997 77.994 0.408 3.39 6 81.1 125.6
47 1 3 -2 39.311 78.622 0.411 3.35 6 38.9 28.5
48 3 1 2 39.311 78.622 0.411 3.35 6 45.8 39.5
49 2 0 -10 39.859 79.719 0.416 3.27 6 111.8 230.5
50 0 0 12 40.328 80.655 0.42 3.21 2 21.6 2.8
51 1 3 4 41.338 82.676 0.429 3.1 6 109.2 208.4
52 3 1 -4 41.338 82.676 0.429 3.1 6 102.1 182.0
53 1 3 -5 42.846 85.692 0.441 2.97 6 9.5 1.5
54 3 1 5 42.846 85.692 0.441 2.97 6 8.1 1.1
55 2 2 -6 42.961 85.923 0.442 2.96 6 99.2 164.0
56 2 2 6 42.961 85.923 0.442 2.96 6 101.6 172.0
57 2 0 11 43.385 86.771 0.446 2.93 6 2.7 0.1
58 4 0 1 44.001 88.003 0.451 2.88 6 0.9 0.0
59 4 0 -2 44.501 89.003 0.455 2.85 6 48.3 37.4
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 0 2 11.77 23.541 3.77603 1105.6 25.3 25.5 5.6
2 1 0 4 16.058 32.116 2.7847 4372.7 100.0 100.0 5.6
3 1 1 0 17.451 34.903 2.5685 2806.2 64.2 64.0 5.7
4 1 1 3 19.923 39.846 2.26052 1052.4 24.1 23.9 5.7
5 2 0 2 21.266 42.532 2.12375 51.8 1.2 1.2 5.7
6 2 0 4 24.078 48.156 1.88802 1712.4 39.2 38.5 5.7
7 1 1 6 26.179 52.358 1.74595 1895.7 43.4 42.4 5.8
8 1 0 8 27.703 55.406 1.65692 490.9 11.2 10.9 5.8
9 2 1 2 28.075 56.15 1.63672 77.0 1.8 1.7 5.8
10 1 2 4 30.421 60.842 1.52125 1404.6 32.1 31.1 5.8
11 3 0 0 31.294 62.588 1.48292 1372.2 31.4 30.3 5.8
12 2 0 8 33.588 67.177 1.39235 169.9 3.9 3.7 5.9
13 1 0 10 34.5 69.001 1.35993 468.4 10.7 10.2 5.9
14 1 1 9 34.788 69.576 1.35008 111.0 2.5 2.4 5.9
15 2 2 0 36.855 73.71 1.28425 286.6 6.6 6.2 6.0
16 3 0 6 37.732 75.465 1.25868 61.3 1.4 1.3 6.0
17 2 2 3 38.406 76.812 1.23993 61.6 1.4 1.3 6.0
18 2 1 8 38.997 77.994 1.22407 241.8 5.5 5.2 6.0
19 3 1 2 39.311 78.622 1.21585 67.9 1.6 1.5 6.0
20 2 0 10 39.859 79.719 1.20186 230.5 5.3 4.9 6.0
21 1 3 4 41.338 82.676 1.16621 390.4 8.9 8.3 6.1
22 2 2 6 42.961 85.923 1.13026 336.0 7.7 7.1 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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