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
2, td-spinel, syn, f-hetaerolite
ZnMn(2)O(4)
Tetragonal I 4(1)/amd Z = 4
I4(1)/amd
5 .9 .1907
Ref.Str.:
Nogues M., Poix P. (1972)
* Annals de Chimie, 301-314
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.722 alpha = 90.0
b = 5.722 beta = 90.0
c = 9.236 gamma = 90.0
Unit cell volume (cub. angs.) = 302.4
Molar volume ( cub.cm/mol.) = 45.54
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 0.65 Zn = 1.00
2 0.0 0.25 0.625 0.65 Mn = 1.00
3 0.0 0.227 0.386 0.65 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 0.227 0.386
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 0.227 0.0 0.614
8 3 0.0 0.773 0.386
9 3 0.773 0.0 0.614
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 0.273 0.0 0.136
16 3 0.5 0.273 0.886
17 3 0.227 0.5 0.636
18 2 0.5 0.75 0.125
19 2 0.75 0.5 0.875
20 3 0.5 0.227 0.364
21 3 0.273 0.5 0.114
22 3 0.0 0.273 0.864
23 3 0.727 0.0 0.136
24 3 0.5 0.727 0.886
25 3 0.773 0.5 0.636
26 3 0.5 0.773 0.364
27 3 0.727 0.5 0.114
28 3 0.0 0.727 0.864
X-ray density (g/cm cub.) = 5.25
MU (1/cm) = 790.327 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
2.0045 3
2.0045 3
2.0045 3
2.0045 3
2 Mn 2.724 6
2.2113 3
1.9349 3
1.9349 3
1.9349 3
2.2113 3
1.9349 3
3 O 3.264 10
2.7944 3
3.1242 3
2.5978 3
2.7944 3
3.0755 3
3.0755 3
2.8682 3
2.8682 3
3.0755 3
3.0755 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 9.112 18.223 0.103 76.82 8 26.0 452.9
2 1 1 2 14.662 29.323 0.164 28.4 8 96.2 2300.6
3 2 0 0 15.619 31.237 0.175 24.8 4 94.5 969.0
4 1 0 3 16.506 33.012 0.184 22.01 8 135.8 3551.2
5 2 1 1 18.201 36.402 0.203 17.78 16 130.5 5301.6
6 2 0 2 18.464 36.929 0.206 17.23 8 58.5 515.6
7 0 0 4 19.487 38.975 0.217 15.29 2 134.4 603.8
8 2 2 0 22.38 44.761 0.247 11.22 4 122.1 731.8
9 2 1 3 23.043 46.086 0.254 10.51 16 4.4 3.6
10 3 0 1 24.354 48.708 0.268 9.27 8 4.6 1.8
11 2 0 4 25.384 50.769 0.278 8.43 8 74.3 407.5
12 1 0 5 25.988 51.977 0.284 7.99 8 128.5 1153.7
13 3 1 2 27.207 54.414 0.297 7.2 16 71.5 644.3
14 3 0 3 28.364 56.728 0.308 6.55 8 88.1 444.9
15 3 2 1 29.504 59.008 0.32 5.99 16 118.2 1464.7
16 2 2 4 30.413 60.825 0.329 5.6 8 227.8 2541.6
17 2 1 5 30.95 61.9 0.334 5.39 16 11.3 12.0
18 1 1 6 32.37 64.741 0.348 4.88 8 61.7 162.8
19 4 0 0 32.579 65.159 0.35 4.82 4 215.3 976.4
20 3 1 4 32.741 65.481 0.351 4.76 16 4.0 1.3
21 3 2 3 33.097 66.194 0.354 4.66 16 11.1 10.1
22 4 1 1 34.144 68.288 0.364 4.36 16 10.5 8.4
23 4 0 2 34.313 68.626 0.366 4.32 8 4.0 0.6
24 2 0 6 34.627 69.254 0.369 4.24 8 54.0 108.0
25 3 0 5 35.486 70.972 0.377 4.03 8 89.4 281.7
26 3 3 2 36.512 73.024 0.386 3.81 8 56.4 106.0
27 1 0 7 36.807 73.613 0.389 3.76 8 2.6 0.2
28 4 2 0 37.015 74.03 0.391 3.72 8 55.6 100.6
29 4 1 3 37.505 75.009 0.395 3.63 16 86.0 469.3
30 4 2 2 38.661 77.321 0.406 3.44 16 50.9 155.8
31 4 0 4 39.304 78.608 0.411 3.35 8 70.3 144.5
32 3 2 5 39.784 79.569 0.415 3.28 16 19.9 22.7
33 2 1 7 41.059 82.118 0.426 3.13 16 68.6 257.8
34 3 1 6 41.07 82.139 0.426 3.13 16 55.6 169.5
35 0 0 8 41.851 83.702 0.433 3.05 2 169.7 192.2
36 4 3 1 42.706 85.412 0.44 2.98 16 2.4 0.3
37 5 0 1 42.706 85.412 0.44 2.98 8 18.7 9.1
38 4 2 4 43.494 86.988 0.447 2.92 16 52.9 142.7
39 4 1 5 43.966 87.932 0.451 2.89 16 83.3 350.5
40 5 1 2 44.942 89.884 0.459 2.83 16 51.2 129.8
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 9.112 18.223 4.86416 452.9 8.5 8.7 5.6
2 1 1 2 14.662 29.323 3.04324 2300.6 43.4 43.7 5.6
3 2 0 0 15.619 31.237 2.861 969.0 18.3 18.4 5.6
4 1 0 3 16.506 33.012 2.71115 3551.2 67.0 67.2 5.6
5 2 1 1 18.201 36.402 2.46605 5301.6 100.0 100.0 5.7
6 2 0 2 18.464 36.929 2.43208 515.6 9.7 9.7 5.7
7 0 0 4 19.487 38.975 2.309 603.8 11.4 11.4 5.7
8 2 2 0 22.38 44.761 2.02303 731.8 13.8 13.7 5.7
9 2 0 4 25.384 50.769 1.79682 407.5 7.7 7.6 5.8
10 1 0 5 25.988 51.977 1.75787 1153.7 21.8 21.4 5.8
11 3 1 2 27.207 54.414 1.68474 644.3 12.2 11.9 5.8
12 3 0 3 28.364 56.728 1.62139 444.9 8.4 8.2 5.8
13 3 2 1 29.504 59.008 1.56408 1464.7 27.6 26.9 5.8
14 2 2 4 30.413 60.825 1.52162 2541.6 47.9 46.6 5.8
15 1 1 6 32.37 64.741 1.43873 162.8 3.1 3.0 5.9
16 4 0 0 32.579 65.159 1.4305 976.4 18.4 17.8 5.9
17 2 0 6 34.627 69.254 1.35558 108.0 2.0 2.0 5.9
18 3 0 5 35.486 70.972 1.32692 281.7 5.3 5.1 5.9
19 3 3 2 36.512 73.024 1.29461 106.0 2.0 1.9 6.0
20 4 2 0 37.015 74.03 1.27948 100.6 1.9 1.8 6.0
21 4 1 3 37.505 75.009 1.26519 469.3 8.9 8.4 6.0
22 4 2 2 38.661 77.321 1.23303 155.8 2.9 2.8 6.0
23 4 0 4 39.304 78.608 1.21604 144.5 2.7 2.6 6.0
24 2 1 7 41.059 82.118 1.17272 427.3 8.1 7.5 6.1
25 0 0 8 41.851 83.702 1.1545 192.2 3.6 3.4 6.1
26 4 2 4 43.494 86.988 1.11914 142.7 2.7 2.5 6.1
27 4 1 5 43.966 87.932 1.10954 350.5 6.6 6.1 6.2
28 5 1 2 44.942 89.884 1.09044 129.8 2.4 2.2 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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