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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CINNABAR
2, t-cinnabar, f-cinnabar
HgS
Hexagonal P 3(2)21 Z = 3
R =0.076
28 .3 .1997
Ref.Str.:
Auvray P., Genet F. (1973)
* Bull. Mineral., 96, 218-219
Reserv:
See U(ij) at the original. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.145 alpha = 90.0
b = 4.145 beta = 90.0
c = 9.496 gamma = 120.0
Unit cell volume (cub. angs.) = 141.29
Molar volume ( cub.cm/mol.) = 28.37
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.7198 0.0 0.6667 0.0 Hg = 1.00
2 0.4889 0.0 0.1667 0.0 S = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.7198 0.0 0.6667
2 2 0.4889 0.0 0.1667
3 1 0.0 0.7198 0.3334
4 1 0.2802 0.2802 0.0
5 2 0.0 0.4889 0.8334
6 2 0.5111 0.5111 0.5
X-ray density (g/cm cub.) = 8.2
MU (1/cm) = 1627.797 Mass attenuation coefficient (cm**2/g) = 198.513
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Hg 3.528 6
2.3679 2
3.2867 2
3.0942 2
3.2867 2
3.0941 2
2.3678 2
2 S 4.368 10
4.145 2
4.145 2
4.145 2
4.145 2
4.145 2
4.145 2
3.7843 2
3.7843 2
3.7843 2
3.7844 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 12.391 24.782 0.139 40.56 6 29.2 1042.0
2 1 0 -1 13.262 26.524 0.149 35.15 6 61.9 4054.5
3 1 0 1 13.262 26.524 0.149 35.15 6 170.3 30651.6
4 0 0 3 14.084 28.169 0.158 30.94 2 161.8 8118.1
5 1 0 -2 15.605 31.21 0.175 24.84 6 211.3 33350.2
6 1 0 2 15.605 31.21 0.175 24.84 6 7.7 43.8
7 1 0 -3 18.932 37.864 0.211 16.3 6 49.8 1217.4
8 1 0 3 18.932 37.864 0.211 16.3 6 49.9 1221.1
9 1 1 0 21.818 43.637 0.241 11.88 6 162.8 9467.2
10 1 1 1 22.359 44.719 0.247 11.24 12 73.6 3663.3
11 1 0 -4 22.892 45.785 0.253 10.66 6 8.5 23.0
12 1 0 4 22.892 45.785 0.253 10.66 6 189.3 11483.4
13 1 1 2 23.924 47.849 0.263 9.65 12 42.9 1069.2
14 2 0 0 25.415 50.829 0.279 8.41 6 19.8 98.7
15 2 0 -1 25.898 51.795 0.284 8.06 6 147.5 5265.6
16 2 0 1 25.898 51.795 0.284 8.06 6 70.3 1196.9
17 1 1 3 26.375 52.75 0.288 7.73 12 148.1 10186.7
18 2 0 -2 27.31 54.62 0.298 7.14 6 73.7 1164.8
19 2 0 2 27.31 54.62 0.298 7.14 6 140.3 4223.1
20 1 0 -5 27.313 54.626 0.298 7.14 6 142.5 4356.1
21 1 0 5 27.313 54.626 0.298 7.14 6 48.4 502.3
22 0 0 6 29.124 58.248 0.316 6.17 2 189.8 2227.1
23 2 0 -3 29.561 59.123 0.32 5.97 6 73.2 962.1
24 2 0 3 29.561 59.123 0.32 5.97 6 73.3 962.7
25 1 1 4 29.562 59.125 0.32 5.97 12 40.0 574.2
26 1 0 -6 32.134 64.268 0.345 4.96 6 23.6 83.1
27 1 0 6 32.134 64.268 0.345 4.96 6 23.7 84.0
28 2 0 -4 32.549 65.097 0.349 4.83 6 131.1 2492.2
29 2 0 4 32.549 65.097 0.349 4.83 6 68.9 687.8
30 1 1 5 33.375 66.751 0.357 4.57 12 63.1 1096.0
31 2 1 0 34.592 69.184 0.369 4.24 12 84.6 1824.0
32 2 1 -1 34.994 69.989 0.372 4.15 12 72.3 1303.6
33 2 1 1 34.994 69.989 0.372 4.15 12 125.6 3930.0
34 2 1 -2 36.189 72.379 0.383 3.88 12 103.2 2485.1
35 2 1 2 36.189 72.379 0.383 3.88 12 46.5 504.1
36 2 0 -5 36.192 72.384 0.383 3.88 6 61.6 441.9
37 2 0 5 36.192 72.384 0.383 3.88 6 129.1 1944.6
38 1 0 -7 37.373 74.747 0.394 3.65 6 42.5 197.9
39 1 0 7 37.373 74.747 0.394 3.65 6 125.5 1728.8
40 1 1 6 37.762 75.524 0.398 3.58 12 132.2 3767.5
41 2 1 -3 38.147 76.295 0.401 3.52 12 70.9 1062.9
42 2 1 3 38.147 76.295 0.401 3.52 12 70.9 1064.2
43 3 0 0 40.072 80.143 0.418 3.25 6 90.6 801.6
44 3 0 -1 40.454 80.908 0.421 3.2 6 71.7 494.4
45 3 0 1 40.454 80.908 0.421 3.2 6 60.0 346.2
46 2 0 -6 40.458 80.916 0.421 3.2 6 16.5 26.1
47 2 0 6 40.458 80.916 0.421 3.2 6 16.5 26.3
48 2 1 -4 40.837 81.674 0.424 3.16 12 43.9 366.4
49 2 1 4 40.837 81.674 0.424 3.16 12 97.7 1812.6
50 3 0 -2 41.596 83.192 0.431 3.08 6 33.6 104.4
51 3 0 2 41.596 83.192 0.431 3.08 6 107.9 1076.6
52 1 1 7 42.737 85.475 0.441 2.97 12 56.8 577.5
53 1 0 -8 43.117 86.234 0.444 2.95 6 147.0 1913.1
54 1 0 8 43.117 86.234 0.444 2.95 6 6.9 4.2
55 3 0 -3 43.488 86.977 0.447 2.92 6 102.3 917.2
56 3 0 3 43.488 86.977 0.447 2.92 6 102.2 916.4
57 2 1 -5 44.244 88.489 0.453 2.87 12 113.4 2216.4
58 2 1 5 44.244 88.489 0.453 2.87 12 65.4 737.1
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 12.391 24.782 3.58968 1042.0 3.0 3.0 5.6
2 1 0 1 13.262 26.524 3.35777 34706.1 100.0 100.0 5.6
3 0 0 3 14.084 28.169 3.16533 8118.1 23.4 23.4 5.6
4 1 0 2 15.605 31.21 2.86342 33394.1 96.2 95.9 5.6
5 1 0 3 18.932 37.864 2.37415 2438.5 7.0 7.0 5.7
6 1 1 0 21.818 43.637 2.0725 9467.2 27.3 26.9 5.7
7 1 1 1 22.359 44.719 2.02484 3663.3 10.6 10.4 5.7
8 1 0 4 22.892 45.785 1.98014 11506.4 33.2 32.6 5.7
9 1 1 2 23.924 47.849 1.89943 1069.2 3.1 3.0 5.7
10 2 0 1 25.898 51.795 1.76361 6462.5 18.6 18.2 5.8
11 1 1 3 26.375 52.75 1.7339 10186.7 29.4 28.6 5.8
12 1 0 5 27.313 54.626 1.67873 10246.2 29.5 28.7 5.8
13 0 0 6 29.124 58.248 1.58267 2227.1 6.4 6.2 5.8
14 2 0 3 29.561 59.123 1.56131 2498.9 7.2 7.0 5.8
15 2 0 4 32.549 65.097 1.43171 3180.0 9.2 8.8 5.9
16 1 1 5 33.375 66.751 1.4002 1096.0 3.2 3.0 5.9
17 2 1 0 34.592 69.184 1.35677 1824.0 5.3 5.0 5.9
18 2 1 1 34.994 69.989 1.34313 5233.6 15.1 14.3 5.9
19 2 1 2 36.189 72.379 1.30455 5375.6 15.5 14.6 5.9
20 1 0 7 37.373 74.747 1.26898 1926.7 5.6 5.2 6.0
21 1 1 6 37.762 75.524 1.25784 3767.5 10.9 10.2 6.0
22 2 1 3 38.147 76.295 1.24704 2127.1 6.1 5.7 6.0
23 3 0 0 40.072 80.143 1.19656 801.6 2.3 2.1 6.0
24 3 0 1 40.454 80.908 1.18717 893.0 2.6 2.4 6.1
25 2 1 4 40.837 81.674 1.17796 2179.0 6.3 5.8 6.1
26 3 0 2 41.596 83.192 1.16028 1181.0 3.4 3.1 6.1
27 1 1 7 42.737 85.475 1.13504 577.5 1.7 1.5 6.1
28 1 0 8 43.117 86.234 1.12698 1917.4 5.5 5.1 6.1
29 3 0 3 43.488 86.977 1.11926 1833.6 5.3 4.8 6.1
30 2 1 5 44.244 88.489 1.10399 2953.5 8.5 7.7 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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