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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NATISITE
7
Na(2)TiO[SiO(4)]
Tetragonal * P4/nmm Z = 2
R =0.0197 NR =201
1 .10 .25
Ref.Str.:
I.V. Pekov, N.V. Zubkova, N.V. Chukanov, V.O. Yapaskurt,
A.G. Turchkova, D.A. Ksenofontov, D.Yu. Pushcharovsky (2021)
* Zapiski RMO, 3, 1-26, doi:10.31857/S0869605521030084
R: Locality - Lovozero and Khibiny alkaline intrusions,
Kola Peninsula, Russia. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.4846 alpha = 90.0
b = 6.4846 beta = 90.0
c = 5.0958 gamma = 90.0
Unit cell volume (cub. angs.) = 214.28
Molar volume ( cub.cm/mol.) = 64.53
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.75 0.25 0.5 0.0 Si = 1.00
2 0.25 0.25 0.5652 0.0 Ti = 1.00
3 0.5 0.0 0.0 0.0 Na = 1.00
4 0.5432 0.25 0.6829 0.0 O = 1.00
5 0.25 0.25 0.2324 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.75 0.25 0.5
2 2 0.25 0.25 0.5652
3 3 0.5 0.0 0.0
4 4 0.5432 0.25 0.6829
5 5 0.25 0.25 0.2324
6 1 0.25 0.75 0.5
7 3 0.5 0.5 0.0
8 3 0.0 0.5 0.0
9 3 0.0 0.0 0.0
10 4 0.25 0.5432 0.6829
11 4 0.9568 0.25 0.6829
12 4 0.25 0.9568 0.6829
13 2 0.75 0.75 0.4348
14 4 0.0432 0.75 0.3171
15 5 0.75 0.75 0.7676
16 4 0.75 0.0432 0.3171
17 4 0.4568 0.75 0.3171
18 4 0.75 0.4568 0.3171
X-ray density (g/cm cub.) = 3.13
MU (1/cm) = 216.435 Mass attenuation coefficient (cm**2/g) = 69.168
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Si 2.1 4
1.6331 4
1.6331 4
1.6331 4
1.6331 4
2 Ti 2.568 5
1.9937 4
1.6957 5
1.9937 4
1.9937 4
1.9937 4
3 Na 2.808 6
2.306 4
2.5805 5
2.306 4
2.5805 5
2.306 4
2.306 4
4 O 3.264 6
2.9808 5
2.6888 4
2.682 4
2.6888 4
2.6592 4
2.6592 4
5 O 3.264 4
2.9808 4
2.9808 4
2.9808 4
2.9808 4
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 1 8.694 17.388 0.098 84.59 2 43.7 704.0
2 1 1 0 9.671 19.342 0.109 67.95 4 13.3 104.9
3 1 0 1 11.084 22.168 0.125 51.22 8 19.7 344.8
4 1 1 1 13.061 26.122 0.147 36.31 8 3.6 8.0
5 2 0 0 13.743 27.487 0.154 32.59 4 37.5 400.1
6 2 0 1 16.355 32.71 0.183 22.45 8 86.3 2916.0
7 0 0 2 17.597 35.194 0.196 19.14 2 34.8 101.1
8 2 1 1 17.795 35.59 0.198 18.68 16 21.7 306.8
9 1 0 2 18.955 37.909 0.211 16.26 8 37.7 403.3
10 2 2 0 19.632 39.264 0.218 15.04 4 57.6 434.3
11 1 1 2 20.234 40.468 0.225 14.07 8 0.5 0.1
12 2 2 1 21.618 43.236 0.239 12.13 8 0.6 0.1
13 3 1 0 22.063 44.127 0.244 11.59 8 30.6 188.7
14 2 0 2 22.612 45.225 0.25 10.96 8 3.9 2.9
15 3 0 1 22.774 45.547 0.251 10.79 8 32.7 200.4
16 2 1 2 23.73 47.46 0.261 9.83 16 7.5 19.3
17 3 1 1 23.885 47.771 0.263 9.68 16 11.1 41.6
18 2 2 2 26.87 53.74 0.293 7.41 8 75.2 730.7
19 0 0 3 26.967 53.934 0.294 7.35 2 31.6 31.9
20 3 2 1 27.012 54.024 0.295 7.32 16 0.5 0.1
21 3 0 2 27.86 55.721 0.303 6.82 8 42.5 214.3
22 1 0 3 27.955 55.91 0.304 6.77 8 29.3 101.0
23 4 0 0 28.369 56.737 0.308 6.55 4 102.6 600.0
24 3 1 2 28.828 57.656 0.313 6.31 16 11.4 28.5
25 1 1 3 28.92 57.841 0.314 6.27 8 2.8 0.9
26 4 0 1 29.908 59.816 0.324 5.81 8 21.7 47.8
27 3 3 0 30.263 60.525 0.327 5.66 4 38.8 74.4
28 2 0 3 30.793 61.586 0.332 5.45 8 51.3 250.2
29 4 1 1 30.835 61.669 0.333 5.43 16 5.3 5.4
30 3 2 2 31.617 63.234 0.34 5.14 16 18.4 60.5
31 2 1 3 31.705 63.409 0.341 5.11 16 35.2 220.7
32 3 3 1 31.745 63.491 0.342 5.09 8 14.5 18.7
33 4 2 0 32.088 64.177 0.345 4.98 8 16.8 24.5
34 4 2 1 33.526 67.052 0.359 4.53 16 59.5 559.4
35 4 0 2 34.275 68.55 0.366 4.33 8 36.3 99.5
36 2 2 3 34.359 68.718 0.366 4.3 8 23.5 41.4
37 4 1 2 35.139 70.278 0.374 4.11 16 20.5 60.0
38 3 0 3 35.222 70.444 0.374 4.09 8 21.3 32.5
39 3 3 2 35.993 71.986 0.381 3.92 8 18.3 23.0
40 3 1 3 36.075 72.151 0.382 3.9 16 11.1 16.8
41 0 0 4 37.203 74.406 0.392 3.68 2 39.2 24.6
42 5 1 0 37.279 74.557 0.393 3.67 8 1.8 0.2
43 4 2 2 37.678 75.357 0.397 3.6 16 4.9 3.0
44 4 3 1 37.797 75.594 0.398 3.58 16 16.2 32.6
45 5 0 1 37.797 75.594 0.398 3.58 8 3.0 0.6
46 1 0 4 38.039 76.078 0.4 3.54 8 10.7 7.0
47 3 2 3 38.591 77.182 0.405 3.45 16 27.0 87.3
48 5 1 1 38.629 77.257 0.405 3.44 16 1.4 0.2
49 1 1 4 38.869 77.738 0.407 3.41 8 10.1 6.1
50 2 0 4 40.514 81.029 0.422 3.19 8 3.2 0.6
51 4 0 3 41.057 82.115 0.426 3.13 8 13.6 10.1
52 5 2 1 41.094 82.188 0.427 3.13 16 16.2 28.8
53 2 1 4 41.331 82.662 0.429 3.1 16 31.3 106.1
54 4 3 2 41.793 83.587 0.433 3.06 16 26.6 75.2
55 5 0 2 41.793 83.587 0.433 3.06 8 16.8 15.0
56 4 1 3 41.872 83.744 0.433 3.05 16 24.4 63.2
57 4 4 0 42.218 84.436 0.436 3.02 4 71.6 134.9
58 5 1 2 42.606 85.211 0.439 2.99 16 3.8 1.5
59 3 3 3 42.684 85.368 0.44 2.98 8 20.7 22.1
60 4 4 1 43.531 87.062 0.447 2.92 8 16.3 13.5
61 2 2 4 43.766 87.532 0.449 2.9 8 39.6 79.2
62 5 3 0 43.839 87.678 0.45 2.89 8 9.1 4.2
63 4 2 3 44.304 88.607 0.453 2.87 16 46.2 213.0
64 3 0 4 44.575 89.15 0.456 2.85 8 0.3 0.0
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 0 0 1 8.694 17.388 5.0958 704.0 24.1 24.4 5.6
2 1 1 0 9.671 19.342 4.58531 104.9 3.6 3.6 5.6
3 1 0 1 11.084 22.168 4.0067 344.8 11.8 11.9 5.6
4 2 0 0 13.743 27.487 3.24231 400.1 13.7 13.8 5.6
5 2 0 1 16.355 32.71 2.73552 2916.0 100.0 100.0 5.6
6 0 0 2 17.597 35.194 2.5479 101.1 3.5 3.5 5.7
7 2 1 1 17.795 35.59 2.52044 306.8 10.5 10.5 5.7
8 1 0 2 18.955 37.909 2.37141 403.3 13.8 13.8 5.7
9 2 2 0 19.632 39.264 2.29266 434.3 14.9 14.8 5.7
10 3 1 0 22.063 44.127 2.05061 188.7 6.5 6.4 5.7
11 3 0 1 22.774 45.547 1.98992 200.4 6.9 6.8 5.7
12 3 1 1 23.885 47.771 1.90236 41.6 1.4 1.4 5.7
13 2 2 2 26.87 53.74 1.70427 730.7 25.1 24.5 5.8
14 0 0 3 26.967 53.934 1.6986 31.9 1.1 1.1 5.8
15 3 0 2 27.86 55.721 1.64829 214.3 7.3 7.2 5.8
16 1 0 3 27.955 55.91 1.64316 101.0 3.5 3.4 5.8
17 4 0 0 28.369 56.737 1.62115 600.0 20.6 20.0 5.8
18 4 0 1 29.908 59.816 1.54486 47.8 1.6 1.6 5.8
19 3 3 0 30.263 60.525 1.52844 74.4 2.6 2.5 5.8
20 2 0 3 30.793 61.586 1.50463 250.2 8.6 8.3 5.8
21 3 2 2 31.617 63.234 1.46933 60.5 2.1 2.0 5.9
22 2 1 3 31.705 63.409 1.46569 220.7 7.6 7.3 5.9
23 4 2 1 33.526 67.052 1.39464 559.4 19.2 18.4 5.9
24 4 0 2 34.275 68.55 1.36776 99.5 3.4 3.3 5.9
25 2 2 3 34.359 68.718 1.36483 41.4 1.4 1.4 5.9
26 4 1 2 35.139 70.278 1.33832 60.0 2.1 2.0 5.9
27 3 0 3 35.222 70.444 1.33557 32.5 1.1 1.1 5.9
28 4 3 1 37.797 75.594 1.25685 33.2 1.1 1.1 6.0
29 3 2 3 38.591 77.182 1.2349 87.3 3.0 2.8 6.0
30 2 1 4 41.331 82.662 1.16637 106.1 3.6 3.4 6.1
31 4 3 2 41.793 83.587 1.1558 90.1 3.1 2.9 6.1
32 4 1 3 41.872 83.744 1.15403 63.2 2.2 2.0 6.1
33 4 4 0 42.218 84.436 1.14633 134.9 4.6 4.3 6.1
34 2 2 4 43.766 87.532 1.11358 79.2 2.7 2.5 6.2
35 4 2 3 44.304 88.607 1.10283 213.0 7.3 6.7 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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