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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HETAEROLITE
1, td-spinel, f-hetaerolite
ZnMn(2)O(4)
Tetragonal I 4(1)/amd Z = 4
I4(1)/amd
15 .4 .1994
Ref.Str.:
Satomi K. (1961)
* J. Phys. Soc. Japan, 16, 258-265
Ref.Composition & Lattice:
Povarennih A.S. (1966)
* Kristallohim. klassif. miner. vidov (in Russia)
Reserv:
The coordinates of atoms are from hausmannite. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.75 alpha = 90.0
b = 5.75 beta = 90.0
c = 9.17 gamma = 90.0
Unit cell volume (cub. angs.) = 303.18
Molar volume ( cub.cm/mol.) = 45.65
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 Zn = 1.00
2 0.0 0.25 0.625 0.0 Mn = 1.00
3 0.0 0.214 0.384 0.0 O = 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 0.0 0.25 0.625
3 3 0.0 0.214 0.384
4 2 0.25 0.0 0.375
5 2 0.0 0.75 0.625
6 2 0.75 0.0 0.375
7 3 0.214 0.0 0.616
8 3 0.0 0.786 0.384
9 3 0.786 0.0 0.616
10 1 0.5 0.0 0.75
11 1 0.5 0.5 0.5
12 1 0.0 0.5 0.25
13 2 0.5 0.25 0.125
14 2 0.25 0.5 0.875
15 3 0.286 0.0 0.134
16 3 0.5 0.286 0.884
17 3 0.214 0.5 0.634
18 2 0.5 0.75 0.125
19 2 0.75 0.5 0.875
20 3 0.5 0.214 0.366
21 3 0.286 0.5 0.116
22 3 0.0 0.286 0.866
23 3 0.714 0.0 0.134
24 3 0.5 0.714 0.884
25 3 0.786 0.5 0.634
26 3 0.5 0.786 0.366
27 3 0.714 0.5 0.116
28 3 0.0 0.714 0.866
X-ray density (g/cm cub.) = 5.24
MU (1/cm) = 788.282 Mass attenuation coefficient (cm**2/g) = 150.44
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Zn 2.628 4
2.0529 3
2.0529 3
2.0529 3
2.0529 3
2 Mn 2.724 6
2.2196 3
1.894 3
1.894 3
1.894 3
2.2196 3
1.894 3
3 O 3.264 9
2.7485 3
2.461 3
2.7485 3
3.078 3
3.078 3
2.8797 3
2.8797 3
3.078 3
3.078 3
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 1 9.098 18.196 0.103 77.06 8 30.1 606.9
2 1 1 2 14.668 29.335 0.164 28.37 8 98.5 2394.6
3 2 0 0 15.541 31.081 0.174 25.07 4 99.4 1078.5
4 1 0 3 16.582 33.165 0.185 21.79 8 144.2 3943.4
5 2 1 1 18.126 36.251 0.202 17.94 16 130.0 5274.1
6 2 0 2 18.436 36.871 0.205 17.29 8 62.5 587.1
7 0 0 4 19.633 39.267 0.218 15.04 2 139.0 632.4
8 2 2 0 22.266 44.531 0.246 11.35 4 122.8 745.2
9 2 1 3 23.045 46.089 0.254 10.5 16 5.9 6.5
10 3 0 1 24.241 48.481 0.267 9.36 8 13.0 13.8
11 2 0 4 25.451 50.902 0.279 8.38 8 76.0 421.4
12 1 0 5 26.158 52.316 0.286 7.87 8 135.6 1260.4
13 3 1 2 27.111 54.223 0.296 7.26 16 75.6 722.2
14 3 0 3 28.318 56.635 0.308 6.58 8 88.3 446.1
15 3 2 1 29.357 58.715 0.318 6.06 16 132.7 1857.4
16 2 2 4 30.426 60.851 0.329 5.59 8 241.5 2839.8
17 2 1 5 31.056 62.112 0.335 5.35 16 7.5 5.3
18 4 0 0 32.401 64.803 0.348 4.87 4 227.7 1099.4
19 1 1 6 32.577 65.154 0.35 4.82 8 65.6 180.3
20 3 1 4 32.731 65.462 0.351 4.77 16 5.4 2.4
21 3 2 3 33.01 66.021 0.354 4.68 16 19.2 30.1
22 4 1 1 33.965 67.93 0.363 4.41 16 13.1 13.1
23 4 0 2 34.164 68.328 0.365 4.35 8 10.3 4.0
24 2 0 6 34.805 69.61 0.371 4.19 8 58.9 126.6
25 3 0 5 35.542 71.084 0.377 4.02 8 90.9 289.2
26 3 3 2 36.346 72.692 0.385 3.85 8 61.6 127.1
27 4 2 0 36.805 73.61 0.389 3.76 8 57.6 108.5
28 1 0 7 37.09 74.18 0.391 3.7 8 1.1 0.0
29 4 1 3 37.381 74.762 0.394 3.65 16 99.1 623.5
30 4 2 2 38.477 76.955 0.404 3.47 16 63.3 242.0
31 4 0 4 39.233 78.466 0.411 3.36 8 74.0 159.9
32 3 2 5 39.797 79.595 0.415 3.28 16 25.4 36.8
33 3 1 6 41.177 82.354 0.427 3.12 16 63.0 215.6
34 2 1 7 41.293 82.585 0.428 3.11 16 77.4 323.6
35 0 0 8 42.222 84.443 0.436 3.02 2 192.6 243.6
36 4 3 1 42.458 84.917 0.438 3.0 16 7.9 3.2
37 5 0 1 42.458 84.917 0.438 3.0 8 26.4 18.2
38 4 2 4 43.384 86.768 0.446 2.93 16 63.7 206.8
39 4 1 5 43.939 87.877 0.45 2.89 16 94.4 448.2
40 5 1 2 44.703 89.406 0.457 2.84 16 59.2 173.8
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 1 9.098 18.196 4.87151 606.9 11.5 11.7 5.6
2 1 1 2 14.668 29.335 3.04206 2394.6 45.4 45.7 5.6
3 2 0 0 15.541 31.081 2.875 1078.5 20.4 20.5 5.6
4 1 0 3 16.582 33.165 2.69901 3943.4 74.8 75.0 5.6
5 2 1 1 18.126 36.251 2.47597 5274.1 100.0 100.0 5.7
6 2 0 2 18.436 36.871 2.43575 587.1 11.1 11.1 5.7
7 0 0 4 19.633 39.267 2.2925 632.4 12.0 12.0 5.7
8 2 2 0 22.266 44.531 2.03293 745.2 14.1 14.0 5.7
9 2 0 4 25.451 50.902 1.79242 421.4 8.0 7.9 5.8
10 1 0 5 26.158 52.316 1.74727 1260.4 23.9 23.5 5.8
11 3 1 2 27.111 54.223 1.69025 722.2 13.7 13.4 5.8
12 3 0 3 28.318 56.635 1.62384 446.1 8.5 8.3 5.8
13 3 2 1 29.357 58.715 1.57118 1857.4 35.2 34.3 5.8
14 2 2 4 30.426 60.851 1.52103 2839.8 53.8 52.3 5.8
15 4 0 0 32.401 64.803 1.4375 1099.4 20.8 20.1 5.9
16 1 1 6 32.577 65.154 1.4306 180.3 3.4 3.3 5.9
17 2 0 6 34.805 69.61 1.3495 126.6 2.4 2.3 5.9
18 3 0 5 35.542 71.084 1.32509 289.2 5.5 5.2 5.9
19 3 3 2 36.346 72.692 1.2997 127.1 2.4 2.3 6.0
20 4 2 0 36.805 73.61 1.28574 108.5 2.1 2.0 6.0
21 4 1 3 37.381 74.762 1.26877 623.5 11.8 11.2 6.0
22 4 2 2 38.477 76.955 1.23798 242.0 4.6 4.3 6.0
23 4 0 4 39.233 78.466 1.21788 159.9 3.0 2.9 6.0
24 3 1 6 41.177 82.354 1.16995 215.6 4.1 3.8 6.1
25 2 1 7 41.293 82.585 1.16726 323.6 6.1 5.7 6.1
26 0 0 8 42.222 84.443 1.14625 243.6 4.6 4.3 6.1
27 4 2 4 43.384 86.768 1.12141 206.8 3.9 3.6 6.1
28 4 1 5 43.939 87.877 1.1101 448.2 8.5 7.8 6.2
29 5 1 2 44.703 89.406 1.09503 173.8 3.3 3.0 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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