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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RAMBERGITE
3, t-wurtzite 2H, analogue
MnSe
Hexagonal P 6(3)mc Z = 2
P6(3)mc
10 .12 .15
Ref.Str.:
Wyckoff R W G (1963)
* Crystal Structures, 1, 85-237
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.12 alpha = 90.0
b = 4.12 beta = 90.0
c = 6.72 gamma = 120.0
Unit cell volume (cub. angs.) = 98.79
Molar volume ( cub.cm/mol.) = 29.75
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.3333 0.6667 0.0 0.0 Mn = 1.00
2 0.3333 0.6667 0.385 0.0 Se = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.3333 0.6667 0.0
2 2 0.3333 0.6667 0.385
3 1 0.6667 0.3333 0.5
4 2 0.6667 0.3333 0.885
X-ray density (g/cm cub.) = 4.5
MU (1/cm) = 768.76 Mass attenuation coefficient (cm**2/g) = 170.834
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Mn 3.408 4
2.5872 2
2.5008 2
2.5015 2
2.5008 2
2 Se 4.632 12
4.12 2
4.12 2
4.12 2
4.12 2
4.12 2
4.12 2
4.1166 2
4.1166 2
4.117 2
4.117 2
4.1166 2
4.1166 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 12.467 24.935 0.14 40.04 6 49.4 6001.0
2 0 0 2 13.253 26.506 0.149 35.2 2 73.8 3928.4
3 1 0 1 14.148 28.296 0.159 30.64 12 32.0 3864.5
4 1 0 2 18.355 36.709 0.204 17.45 12 33.6 2419.9
5 1 1 0 21.958 43.915 0.243 11.71 6 83.1 4968.8
6 1 0 3 23.955 47.911 0.264 9.62 12 61.7 4502.6
7 2 0 0 25.58 51.16 0.28 8.29 6 39.1 777.0
8 1 1 2 26.015 52.03 0.285 7.97 12 58.9 3399.5
9 2 0 1 26.534 53.067 0.29 7.62 12 26.2 643.2
10 0 0 4 27.29 54.581 0.298 7.15 2 17.0 42.5
11 2 0 2 29.265 58.531 0.317 6.1 12 28.0 586.5
12 1 0 4 30.45 60.899 0.329 5.58 12 8.3 47.7
13 2 0 3 33.502 67.005 0.358 4.54 12 52.8 1556.7
14 2 1 0 34.832 69.665 0.371 4.19 12 33.6 581.3
15 2 1 1 35.631 71.262 0.378 4.0 24 23.3 532.1
16 1 1 4 36.274 72.547 0.384 3.86 12 16.1 122.6
17 1 0 5 37.766 75.532 0.398 3.58 12 54.3 1297.6
18 2 1 2 37.986 75.971 0.4 3.55 24 24.5 522.6
19 2 0 4 39.035 78.071 0.409 3.38 12 7.9 25.9
20 3 0 0 40.365 80.73 0.42 3.21 6 62.0 758.4
21 3 0 1 41.126 82.252 0.427 3.12 12 0.0 0.0
22 2 1 3 41.813 83.626 0.433 3.06 24 46.8 1647.7
23 3 0 2 43.395 86.791 0.446 2.92 12 45.5 743.8
24 0 0 6 43.452 86.905 0.446 2.92 2 35.2 74.2
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 12.467 24.935 3.56802 6001.0 100.0 100.0 5.6
2 0 0 2 13.253 26.506 3.36 3928.4 65.5 65.4 5.6
3 1 0 1 14.148 28.296 3.15136 3864.5 64.4 64.2 5.6
4 1 0 2 18.355 36.709 2.44612 2419.9 40.3 39.9 5.7
5 1 1 0 21.958 43.915 2.06 4968.8 82.8 81.4 5.7
6 1 0 3 23.955 47.911 1.89713 4502.6 75.0 73.4 5.7
7 2 0 0 25.58 51.16 1.78401 777.0 12.9 12.6 5.8
8 1 1 2 26.015 52.03 1.75621 3399.5 56.6 55.2 5.8
9 2 0 1 26.534 53.067 1.72428 643.2 10.7 10.4 5.8
10 2 0 2 29.265 58.531 1.57568 586.5 9.8 9.4 5.8
11 2 0 3 33.502 67.005 1.3955 1556.7 25.9 24.7 5.9
12 2 1 0 34.832 69.665 1.34859 581.3 9.7 9.2 5.9
13 2 1 1 35.631 71.262 1.32222 532.1 8.9 8.4 5.9
14 1 1 4 36.274 72.547 1.30194 122.6 2.0 1.9 6.0
15 1 0 5 37.766 75.532 1.25773 1297.6 21.6 20.3 6.0
16 2 1 2 37.986 75.971 1.25154 522.6 8.7 8.2 6.0
17 3 0 0 40.365 80.73 1.18934 758.4 12.6 11.7 6.1
18 2 1 3 41.813 83.626 1.15536 1647.7 27.5 25.3 6.1
19 3 0 2 43.395 86.791 1.12117 743.8 12.4 11.3 6.1
20 0 0 6 43.452 86.905 1.12 74.2 1.2 1.1 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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