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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MISAKIITE
1
Cu(3)Mn(OH)(6)Cl(2)
Hexagonal P 3(-)m1 Z = 1
R =0.025 NR =228
22 .12 .16
Ref.Str.:
Nishio-Hamane D., Momma K., Ohnishi M., Shimobayashi N.,
Miyawaki R., Tomita N., Okuma R., Kampf A.R., Minakawa T. (2016)
* Mineral. Mag., 80
L: $Cu2+2.82 Mn2+1.18 Cl2 O6 H6$
R: Locality - Sadamisaki Peninsula, Ehime Prefecture, Japan.
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.4156 alpha = 90.0
b = 6.4156 beta = 90.0
c = 5.7026 gamma = 120.0
Unit cell volume (cub. angs.) = 203.27
Molar volume ( cub.cm/mol.) = 122.44
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.5 0.0 0.5 0.0 Cu = 0.94, Mn = 0.06
2 0.0 0.0 0.5 0.0 Mn = 1.00
3 0.3333 0.6667 0.1405 0.0 Cl = 1.00
4 0.3614 0.1807 0.3467 0.0 OH = 1.00
5 0.393 0.1965 0.21 0.0 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.5 0.0 0.5
2 2 0.0 0.0 0.5
3 3 0.3333 0.6667 0.1405
4 4 0.3614 0.1807 0.3467
5 5 0.393 0.1965 0.21
6 1 0.0 0.5 0.5
7 1 0.5 0.5 0.5
8 4 0.8193 0.1807 0.3467
9 4 0.8193 0.6386 0.3467
10 5 0.8035 0.1965 0.21
11 5 0.8035 0.607 0.21
12 3 0.6667 0.3333 0.8595
13 4 0.6386 0.8193 0.6533
14 5 0.607 0.8035 0.79
15 4 0.1807 0.8193 0.6533
16 4 0.1807 0.3614 0.6533
17 5 0.1965 0.8035 0.79
18 5 0.1965 0.393 0.79
X-ray density (g/cm cub.) = 3.45
MU (1/cm) = 299.277 Mass attenuation coefficient (cm**2/g) = 86.632
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu ,Mn 3.348 6
2.7627 3
1.9824 4
1.9824 4
2.7627 3
1.9824 4
1.9824 4
2 Mn 3.264 6
2.19 4
2.19 4
2.19 4
2.19 4
2.19 4
2.19 4
3 Cl 4.344 15
3.4201 4
3.4201 4
3.4201 4
3.4201 4
3.4202 4
3.42 4
4.0358 3
4.0359 3
4.0358 3
3.3806 4
3.2551 4
3.3806 4
3.2551 4
3.3806 4
3.2551 4
4 OH 3.852 10
3.4201 3
3.4201 3
2.9377 4
3.4779 4
2.9377 4
3.4779 4
3.3806 3
3.2551 3
2.6625 4
2.6625 4
5 H 2.172 1
0.7991 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 7.763 15.526 0.088 106.67 2 103.6 5540.5
2 1 0 0 7.969 15.938 0.09 101.11 6 16.3 391.2
3 1 0 -1 11.161 22.321 0.126 50.49 6 1.4 1.4
4 1 0 1 11.161 22.321 0.126 50.49 6 13.3 129.6
5 1 1 0 13.894 27.788 0.156 31.85 6 10.6 51.9
6 0 0 2 15.673 31.346 0.175 24.61 2 69.1 568.1
7 1 1 1 15.992 31.985 0.179 23.56 12 27.0 500.1
8 2 0 0 16.098 32.195 0.18 23.23 6 57.5 1116.9
9 1 0 -2 17.677 35.354 0.197 18.96 6 29.0 230.9
10 1 0 2 17.677 35.354 0.197 18.96 6 34.5 326.9
11 2 0 -1 17.964 35.929 0.2 18.3 6 128.8 4408.4
12 2 0 1 17.964 35.929 0.2 18.3 6 44.0 514.8
13 1 1 2 21.189 42.378 0.235 12.69 12 5.4 10.6
14 2 1 0 21.518 43.037 0.238 12.26 12 3.9 5.4
15 2 0 -2 22.775 45.551 0.251 10.79 6 93.6 1371.4
16 2 0 2 22.775 45.551 0.251 10.79 6 87.1 1189.1
17 2 1 -1 23.009 46.019 0.254 10.54 12 3.2 3.1
18 2 1 1 23.009 46.019 0.254 10.54 12 18.2 101.2
19 0 0 3 23.905 47.811 0.263 9.67 2 74.5 259.8
20 3 0 0 24.577 49.154 0.27 9.08 6 5.3 3.7
21 1 0 -3 25.359 50.718 0.278 8.45 6 23.0 64.7
22 1 0 3 25.359 50.718 0.278 8.45 6 9.2 10.4
23 3 0 -1 25.932 51.863 0.284 8.03 6 32.0 119.8
24 3 0 1 25.932 51.863 0.284 8.03 6 14.6 24.8
25 2 1 -2 27.1 54.2 0.296 7.27 12 13.5 38.7
26 2 1 2 27.1 54.2 0.296 7.27 12 28.3 168.5
27 1 1 3 28.101 56.202 0.306 6.69 12 19.1 70.8
28 2 2 0 28.702 57.404 0.312 6.38 6 118.3 1295.1
29 2 0 -3 29.407 58.814 0.319 6.04 6 88.9 693.2
30 2 0 3 29.407 58.814 0.319 6.04 6 65.3 373.3
31 3 0 -2 29.732 59.465 0.322 5.89 6 12.4 13.2
32 3 0 2 29.732 59.465 0.322 5.89 6 1.3 0.2
33 2 2 1 29.926 59.853 0.324 5.81 12 74.1 925.7
34 3 1 0 29.991 59.982 0.324 5.78 12 14.5 35.5
35 3 1 -1 31.184 62.369 0.336 5.3 12 8.6 11.3
36 3 1 1 31.184 62.369 0.336 5.3 12 6.6 6.7
37 0 0 4 32.704 65.408 0.351 4.78 2 39.4 36.0
38 2 1 -3 33.133 66.265 0.355 4.64 12 26.8 96.9
39 2 1 3 33.133 66.265 0.355 4.64 12 13.5 24.7
40 2 2 2 33.437 66.874 0.358 4.56 12 60.0 477.0
41 4 0 0 33.68 67.359 0.36 4.49 6 52.6 180.2
42 1 0 -4 33.904 67.808 0.362 4.42 6 8.2 4.4
43 1 0 4 33.904 67.808 0.362 4.42 6 12.0 9.2
44 3 1 -2 34.624 69.249 0.369 4.24 12 23.8 69.8
45 3 1 2 34.624 69.249 0.369 4.24 12 16.5 33.3
46 4 0 -1 34.803 69.607 0.37 4.19 6 45.2 124.3
47 4 0 1 34.803 69.607 0.37 4.19 6 95.5 555.2
48 3 0 -3 35.498 70.997 0.377 4.03 6 15.5 14.0
49 3 0 3 35.498 70.997 0.377 4.03 6 17.6 18.1
50 1 1 4 36.246 72.493 0.384 3.87 12 17.2 33.3
51 3 2 0 37.179 74.358 0.392 3.69 12 18.4 36.1
52 2 0 -4 37.394 74.788 0.394 3.65 6 77.7 320.2
53 2 0 4 37.394 74.788 0.394 3.65 6 85.4 386.1
54 4 0 -2 38.087 76.173 0.4 3.53 6 72.5 269.2
55 4 0 2 38.087 76.173 0.4 3.53 6 69.2 245.8
56 3 2 -1 38.259 76.518 0.402 3.5 12 4.8 2.4
57 3 2 1 38.259 76.518 0.402 3.5 12 0.9 0.1
58 2 2 3 38.93 77.86 0.408 3.4 12 65.1 418.9
59 4 1 0 39.443 78.887 0.412 3.33 12 6.7 4.3
60 3 1 -3 40.052 80.104 0.418 3.25 12 7.5 5.3
61 3 1 3 40.052 80.104 0.418 3.25 12 19.1 34.3
62 4 1 -1 40.505 81.01 0.422 3.19 12 13.6 17.1
63 4 1 1 40.505 81.01 0.422 3.19 12 23.5 51.1
64 2 1 -4 40.772 81.543 0.424 3.16 12 9.3 7.9
65 2 1 4 40.772 81.543 0.424 3.16 12 5.3 2.6
66 3 2 -2 41.448 82.896 0.43 3.09 12 19.9 35.7
67 3 2 2 41.448 82.896 0.43 3.09 12 24.2 52.4
68 0 0 5 42.483 84.967 0.438 3.0 2 68.1 67.2
69 3 0 -4 42.988 85.975 0.443 2.95 6 12.9 7.1
70 3 0 4 42.988 85.975 0.443 2.95 6 19.3 16.0
71 4 0 -3 43.38 86.759 0.446 2.93 6 51.6 113.2
72 4 0 3 43.38 86.759 0.446 2.93 6 70.6 211.6
73 1 0 -5 43.587 87.175 0.448 2.91 6 0.5 0.0
74 1 0 5 43.587 87.175 0.448 2.91 6 15.4 10.0
75 4 1 -2 43.659 87.319 0.448 2.91 12 2.1 0.4
76 4 1 2 43.659 87.319 0.448 2.91 12 11.4 11.0
77 5 0 0 43.883 87.766 0.45 2.89 6 1.8 0.1
78 5 0 -1 44.929 89.857 0.458 2.83 6 15.6 10.0
79 5 0 1 44.929 89.857 0.458 2.83 6 4.1 0.7
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 7.763 15.526 5.7026 5540.5 100.0 100.0 5.6
2 1 0 0 7.969 15.938 5.55607 391.2 7.1 7.1 5.6
3 1 0 1 11.161 22.321 3.97953 131.1 2.4 2.4 5.6
4 0 0 2 15.673 31.346 2.8513 568.1 10.3 10.1 5.6
5 1 1 1 15.992 31.985 2.79582 500.1 9.0 8.9 5.6
6 2 0 0 16.098 32.195 2.77804 1116.9 20.2 19.9 5.6
7 1 0 2 17.677 35.354 2.53676 557.7 10.1 9.9 5.7
8 2 0 1 17.964 35.929 2.49745 4923.2 88.9 87.5 5.7
9 2 0 2 22.775 45.551 1.98977 2560.5 46.2 45.1 5.7
10 2 1 1 23.009 46.019 1.97063 104.3 1.9 1.8 5.7
11 0 0 3 23.905 47.811 1.90087 259.8 4.7 4.6 5.7
12 1 0 3 25.359 50.718 1.79852 75.1 1.4 1.3 5.8
13 3 0 1 25.932 51.863 1.76146 144.6 2.6 2.5 5.8
14 2 1 2 27.1 54.2 1.69089 207.1 3.7 3.6 5.8
15 1 1 3 28.101 56.202 1.63531 70.8 1.3 1.2 5.8
16 2 2 0 28.702 57.404 1.6039 1295.1 23.4 22.5 5.8
17 2 0 3 29.407 58.814 1.56877 1066.5 19.2 18.5 5.8
18 2 2 1 29.926 59.853 1.54399 925.7 16.7 16.0 5.8
19 2 1 3 33.133 66.265 1.40927 121.6 2.2 2.1 5.9
20 2 2 2 33.437 66.874 1.39791 477.0 8.6 8.1 5.9
21 4 0 0 33.68 67.359 1.38902 180.2 3.3 3.1 5.9
22 3 1 2 34.624 69.249 1.35566 103.2 1.9 1.8 5.9
23 4 0 1 34.803 69.607 1.34956 679.5 12.3 11.6 5.9
24 2 0 4 37.394 74.788 1.26838 706.3 12.7 11.9 6.0
25 4 0 2 38.087 76.173 1.24873 515.0 9.3 8.6 6.0
26 2 2 3 38.93 77.86 1.22583 418.9 7.6 7.0 6.0
27 4 1 1 40.505 81.01 1.18593 68.2 1.2 1.1 6.1
28 3 2 2 41.448 82.896 1.16367 88.1 1.6 1.5 6.1
29 0 0 5 42.483 84.967 1.14052 67.2 1.2 1.1 6.1
30 4 0 3 43.38 86.759 1.1215 324.7 5.9 5.3 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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