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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NIGGLIITE
1, t-nickeline, g-niggliite
PtSn
Hexagonal P 6(3)/mmc Z = 2
P6(3)/mmc
23 .6 .1992
Ref.Str.:
Wyckoff R.W.G.(1963)
* Crystal Structures, 1, 123-125
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.103 alpha = 90.0
b = 4.103 beta = 90.0
c = 5.428 gamma = 120.0
Unit cell volume (cub. angs.) = 79.14
Molar volume ( cub.cm/mol.) = 23.83
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.0 0.0 Pt = 1.00
2 0.3333 0.6667 0.25 0.0 Sn = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.3333 0.6667 0.25
3 1 0.0 0.0 0.5
4 2 0.6667 0.3333 0.75
X-ray density (g/cm cub.) = 13.16
MU (1/cm) = 2911.66 Mass attenuation coefficient (cm**2/g) = 221.182
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Pt 2.664 0
2 Sn 3.792 6
3.6024 2
3.6024 2
3.6024 2
3.6024 2
3.6024 2
3.6024 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 0 0 12.52 25.04 0.141 39.69 6 88.1 29501.6
2 1 0 1 15.016 30.033 0.168 26.98 12 72.9 27451.1
3 0 0 2 16.488 32.976 0.184 22.06 2 42.6 1275.6
4 1 0 2 20.924 41.849 0.232 13.05 12 155.5 60451.7
5 1 1 0 22.053 44.107 0.244 11.6 6 190.6 40388.7
6 2 0 0 25.694 51.387 0.281 8.2 6 73.9 4293.4
7 2 0 1 27.142 54.283 0.296 7.24 12 60.4 5061.6
8 1 1 2 28.078 56.156 0.306 6.7 12 37.3 1785.8
9 1 0 3 28.538 57.076 0.31 6.46 12 59.2 4333.1
10 2 0 2 31.211 62.422 0.336 5.29 12 134.6 18361.5
11 0 0 4 34.585 69.171 0.368 4.25 2 160.2 3478.5
12 2 1 0 34.998 69.995 0.372 4.15 12 65.9 3445.3
13 2 1 1 36.216 72.433 0.384 3.87 24 53.1 4181.7
14 1 0 4 37.418 74.835 0.394 3.64 12 64.1 2864.6
15 2 0 3 37.418 74.837 0.394 3.64 12 52.2 1904.7
16 2 1 2 39.786 79.572 0.415 3.28 24 120.9 18386.0
17 3 0 0 40.567 81.134 0.422 3.19 6 148.8 6758.7
18 3 0 1 41.731 83.463 0.432 3.06 12 0.0 0.0
19 1 1 4 42.889 85.778 0.442 2.96 12 144.9 11921.3
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 0 0 12.52 25.04 3.5533 29501.6 48.8 49.5 5.6
2 1 0 1 15.016 30.033 2.97295 27451.1 45.4 45.9 5.6
3 0 0 2 16.488 32.976 2.714 1275.6 2.1 2.1 5.6
4 1 0 2 20.924 41.849 2.15683 60451.7 100.0 100.0 5.7
5 1 1 0 22.053 44.107 2.0515 40388.7 66.8 66.7 5.7
6 2 0 0 25.694 51.387 1.77665 4293.4 7.1 7.0 5.8
7 2 0 1 27.142 54.283 1.6885 5061.6 8.4 8.3 5.8
8 1 1 2 28.078 56.156 1.63656 1785.8 3.0 2.9 5.8
9 1 0 3 28.538 57.076 1.61234 4333.1 7.2 7.0 5.8
10 2 0 2 31.211 62.422 1.48647 18361.5 30.4 29.6 5.8
11 0 0 4 34.585 69.171 1.357 3478.5 5.8 5.5 5.9
12 2 1 0 34.998 69.995 1.34302 3445.3 5.7 5.5 5.9
13 2 1 1 36.216 72.433 1.30371 4181.7 6.9 6.6 5.9
14 1 0 4 37.418 74.835 1.2677 4769.2 7.9 7.5 6.0
15 2 1 2 39.786 79.572 1.20371 18386.0 30.4 28.7 6.0
16 3 0 0 40.567 81.134 1.18443 6758.7 11.2 10.5 6.1
17 1 1 4 42.889 85.778 1.1318 11921.3 19.7 18.3 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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