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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SJOGRENITE
1, g-manasseite, DF
Mg(6)Fe(2)(OH)(16)[CO(3)].4H(2)O
Hexagonal P 6(3)/mmc Z = 1
P6(3)/mmc
25 .5 .1988
Ref.Str.:
Jngram J., Gaylor H.F.W. (1967)
* Mineral. Mag., 36, 465-479
Reserv:
Z=0.25
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 3.13 alpha = 90.0
b = 3.13 beta = 90.0
c = 15.66 gamma = 120.0
Unit cell volume (cub. angs.) = 132.87
Molar volume ( cub.cm/mol.) = 80.03
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 Mg = 0.75, Fe = 0.25
2 0.3333 0.6667 0.0669 0.0 O = 1.00
3 0.3333 0.6667 0.114 0.0 H = 1.00
4 0.0 0.0 0.25 0.0 C = 0.12, C = 0.0
5 0.24 0.76 0.25 0.0 O = 0.12, O = 0.0
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 0.0669
3 3 0.3333 0.6667 0.114
4 4 0.0 0.0 0.25
5 5 0.24 0.76 0.25
6 5 0.24 0.48 0.25
7 5 0.52 0.76 0.25
8 1 0.0 0.0 0.5
9 2 0.6667 0.3333 0.5669
10 3 0.6667 0.3333 0.614
11 4 0.0 0.0 0.75
12 5 0.76 0.24 0.75
13 5 0.76 0.52 0.75
14 5 0.48 0.24 0.75
15 2 0.3333 0.6667 0.4331
16 3 0.3333 0.6667 0.386
17 2 0.6667 0.3333 0.9331
18 3 0.6667 0.3333 0.886
X-ray density (g/cm cub.) = 1.84
MU (1/cm) = 62.712 Mass attenuation coefficient (cm**2/g) = 34.05
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Mg ,Fe 2.592 6
2.0888 2
2.0888 2
2.0888 2
2.0888 2
2.0888 2
2.0888 2
2 O 3.264 12
3.13 2
3.13 2
3.13 2
3.13 2
3.13 2
3.13 2
2.9116 5
2.9117 5
2.9117 5
2.7669 2
2.767 2
2.7669 2
3 H 1.632 1
0.7376 2
4 C ,C 1.872 3
1.3011 5
1.3011 5
1.3011 5
5 O ,O 3.264 16
2.9116 2
3.13 5
3.13 5
3.13 5
3.13 5
3.13 5
3.13 5
2.7967 5
2.2536 5
0.8764 5
2.7967 5
2.7967 5
0.8764 5
2.2536 5
2.7967 5
2.9116 2
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 0 0 2 6.56 13.119 0.064 150.3 2 43.2 3174.7
2 0 0 4 13.207 26.414 0.128 35.46 2 26.5 281.2
3 1 0 0 19.267 38.535 0.184 15.68 6 10.4 57.5
4 1 0 1 19.566 39.131 0.187 15.16 12 12.4 157.5
5 0 0 6 20.042 40.084 0.192 14.37 2 1.5 0.4
6 1 0 2 20.438 40.876 0.195 13.76 12 15.9 235.1
7 1 0 3 21.828 43.655 0.208 11.87 12 17.1 236.8
8 1 0 4 23.663 47.326 0.224 9.89 12 24.0 388.0
9 1 0 5 25.875 51.749 0.244 8.07 12 16.3 145.2
10 0 0 8 27.19 54.38 0.255 7.21 2 8.4 5.8
11 1 0 6 28.408 56.816 0.266 6.53 12 28.8 368.1
12 1 0 7 31.225 62.451 0.29 5.28 12 0.2 0.0
13 1 0 8 34.307 68.615 0.315 4.32 12 25.9 196.5
14 0 0 10 34.832 69.664 0.319 4.19 2 8.7 3.6
15 1 1 0 34.858 69.715 0.319 4.18 6 36.6 190.5
16 1 1 2 35.651 71.302 0.326 3.99 12 27.7 208.4
17 1 0 9 37.651 75.302 0.341 3.6 12 5.6 7.7
18 1 1 4 37.989 75.978 0.344 3.55 12 16.6 66.4
19 1 0 10 41.273 82.545 0.369 3.11 12 20.3 87.4
20 2 0 0 41.297 82.593 0.369 3.11 6 9.9 10.3
21 2 0 1 41.485 82.97 0.37 3.09 12 4.7 4.7
22 1 1 6 41.791 83.581 0.373 3.06 12 5.1 5.4
23 2 0 2 42.049 84.099 0.374 3.03 12 13.0 34.6
24 2 0 3 42.988 85.975 0.381 2.95 12 11.5 26.4
25 0 0 12 43.268 86.536 0.383 2.93 2 23.2 17.9
26 2 0 4 44.298 88.595 0.39 2.87 12 17.3 58.2
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 2 6.56 13.119 7.83 3174.7 100.0 100.0 5.6
2 0 0 4 13.207 26.414 3.915 281.2 8.9 8.8 5.6
3 1 0 0 19.267 38.535 2.71066 57.5 1.8 1.8 5.7
4 1 0 1 19.566 39.131 2.67094 157.5 5.0 4.9 5.7
5 1 0 2 20.438 40.876 2.56151 235.1 7.4 7.2 5.7
6 1 0 3 21.828 43.655 2.40565 236.8 7.5 7.3 5.7
7 1 0 4 23.663 47.326 2.22861 388.0 12.2 11.9 5.7
8 1 0 5 25.875 51.749 2.04963 145.2 4.6 4.4 5.8
9 1 0 6 28.408 56.816 1.88013 368.1 11.6 11.1 5.8
10 1 0 8 34.307 68.615 1.58696 196.5 6.2 5.8 5.9
11 1 1 0 34.858 69.715 1.565 194.0 6.1 5.7 5.9
12 1 1 2 35.651 71.302 1.53465 208.4 6.6 6.2 5.9
13 1 1 4 37.989 75.978 1.45319 66.4 2.1 1.9 6.0
14 1 0 10 41.273 82.545 1.35598 97.7 3.1 2.8 6.1
15 2 0 2 42.049 84.099 1.33547 34.6 1.1 1.0 6.1
16 2 0 4 44.298 88.595 1.28075 58.2 1.8 1.7 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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