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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JEFFBENITE
3, analogue
(Mg,Fe)(0.85)(Mg,Fe)(4)(Fe,Ge)(3)O(12)
Tetragonal I 4(-)2d Z = 4
I4(-)2d
14 .1 .19
Ref.Str.:
Levy D., Barbier J. (2000)
* Amer. Mineral., 85, 1053-1060
L: $Ge2.56 Fe3.21 Mg2.08 O12$
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.8153 alpha = 90.0
b = 6.8153 beta = 90.0
c = 18.669 gamma = 90.0
Unit cell volume (cub. angs.) = 867.14
Molar volume ( cub.cm/mol.) = 130.58
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.5 0.5 0.0 0.0 Ge = 1.00
2 0.8378 0.25 0.125 0.0 Ge = 0.78, Fe = 0.22
3 0.0 0.0 0.0 0.0 Mg = 0.52, Fe = 0.33
4 0.2564 0.25 0.125 0.0 Fe = 0.78, Mg = 0.22
5 0.0 0.5 0.9781 0.0 Mg = 0.56, Fe = 0.44
6 0.0137 0.2815 0.054 0.0 O = 1.00
7 0.7292 0.0285 0.0983 0.0 O = 1.00
8 0.45 0.2836 0.0464 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.5 0.5 0.0
2 2 0.8378 0.25 0.125
3 3 0.0 0.0 0.0
4 4 0.2564 0.25 0.125
5 5 0.0 0.5 0.9781
6 6 0.0137 0.2815 0.054
7 7 0.7292 0.0285 0.0983
8 8 0.45 0.2836 0.0464
9 2 0.25 0.1622 0.875
10 2 0.1622 0.75 0.125
11 2 0.75 0.8378 0.875
12 4 0.25 0.7436 0.875
13 4 0.7436 0.75 0.125
14 4 0.75 0.2564 0.875
15 5 0.5 0.0 0.0219
16 6 0.2815 0.9863 0.946
17 6 0.9863 0.7185 0.054
18 6 0.7185 0.0137 0.946
19 7 0.0285 0.2708 0.9017
20 7 0.2708 0.9715 0.0983
21 7 0.9715 0.7292 0.9017
22 8 0.2836 0.55 0.9536
23 8 0.55 0.7164 0.0464
24 8 0.7164 0.45 0.9536
25 1 0.0 0.0 0.5
26 2 0.6622 0.25 0.625
27 3 0.5 0.5 0.5
28 4 0.2436 0.25 0.625
29 5 0.5 0.0 0.4781
30 6 0.4863 0.2185 0.554
31 7 0.7708 0.4715 0.5983
32 8 0.05 0.2164 0.5464
33 2 0.25 0.3378 0.375
34 2 0.3378 0.75 0.625
35 2 0.75 0.6622 0.375
36 4 0.25 0.7564 0.375
37 4 0.7564 0.75 0.625
38 4 0.75 0.2436 0.375
39 5 0.0 0.5 0.5219
40 6 0.2185 0.5137 0.446
41 6 0.5137 0.7815 0.554
42 6 0.7815 0.4863 0.446
43 7 0.4715 0.2292 0.4017
44 7 0.2292 0.5285 0.5983
45 7 0.5285 0.7708 0.4017
46 8 0.2164 0.95 0.4536
47 8 0.95 0.7836 0.5464
48 8 0.7836 0.05 0.4536
49 1 0.5 0.0 0.25
50 3 0.0 0.5 0.25
51 5 0.5 0.5 0.2281
52 6 0.2815 0.5137 0.304
53 7 0.0285 0.2292 0.3483
54 8 0.2836 0.95 0.2964
55 5 0.0 0.0 0.2719
56 6 0.9863 0.7815 0.196
57 6 0.7185 0.4863 0.304
58 6 0.0137 0.2185 0.196
59 7 0.2708 0.5285 0.1517
60 7 0.9715 0.7708 0.3483
61 7 0.7292 0.4715 0.1517
62 8 0.55 0.7836 0.2036
63 8 0.7164 0.05 0.2964
64 8 0.45 0.2164 0.2036
65 1 0.0 0.5 0.75
66 3 0.5 0.0 0.75
67 5 0.0 0.0 0.7281
68 6 0.2185 0.9863 0.804
69 7 0.4715 0.2708 0.8483
70 8 0.2164 0.55 0.7964
71 5 0.5 0.5 0.7719
72 6 0.5137 0.7185 0.696
73 6 0.7815 0.0137 0.804
74 6 0.4863 0.2815 0.696
75 7 0.2292 0.9715 0.6517
76 7 0.5285 0.7292 0.8483
77 7 0.7708 0.0285 0.6517
78 8 0.95 0.7164 0.7036
79 8 0.7836 0.45 0.7964
80 8 0.05 0.2836 0.7036
X-ray density (g/cm cub.) = 4.65
MU (1/cm) = 121.681 Mass attenuation coefficient (cm**2/g) = 26.152
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ge 2.412 4
1.744 8
1.744 8
1.744 8
1.744 8
2 Ge ,Fe 2.592 4
1.7999 6
1.7537 7
1.7999 6
1.7537 7
3 Mg ,Fe 2.592 4
2.1693 6
2.1693 6
2.1693 6
2.1693 6
4 Fe ,Mg 2.592 6
2.1305 6
1.9866 8
1.9649 7
2.1305 6
1.9649 7
1.9866 8
5 Mg ,Fe 2.592 6
2.0572 6
2.0572 6
2.1247 7
2.1247 7
2.0154 8
2.0154 8
6 O 3.264 10
2.7234 7
2.9769 8
2.9841 6
2.846 7
2.8667 7
3.2008 8
2.9896 8
2.6855 6
3.0382 7
2.9603 7
7 O 3.264 11
2.7234 6
2.7536 8
2.8667 6
2.846 6
3.1482 7
2.6372 8
3.0382 6
2.9603 6
3.1795 7
2.8534 8
3.0208 8
8 O 3.264 11
2.9769 6
2.7536 7
2.9896 6
3.2008 6
2.6372 7
2.7539 8
3.0274 8
2.7539 8
2.8534 7
3.0208 7
2.9703 8
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 1 0 1 8.031 16.063 0.078 99.51 8 7.8 6.4
2 1 1 0 10.696 21.393 0.104 55.15 4 0.0 0.0
3 0 0 4 11.049 22.098 0.107 51.56 2 129.2 229.0
4 1 0 3 11.224 22.447 0.109 49.9 8 62.1 204.4
5 1 1 2 12.057 24.114 0.117 42.96 8 46.8 99.9
6 2 0 0 15.218 30.435 0.147 26.22 4 30.8 13.2
7 1 0 5 15.852 31.704 0.153 24.02 8 173.6 770.1
8 2 0 2 16.226 32.452 0.156 22.84 8 75.2 137.4
9 2 1 1 17.299 34.597 0.166 19.87 16 167.6 1188.0
10 2 0 4 18.966 37.932 0.182 16.24 8 536.9 4979.9
11 2 1 3 19.073 38.147 0.183 16.04 16 109.9 411.9
12 1 1 6 20.01 40.02 0.191 14.42 8 111.6 191.2
13 1 0 7 21.109 42.218 0.201 12.8 8 21.1 6.1
14 2 2 0 21.79 43.581 0.208 11.92 4 254.0 408.9
15 2 1 5 22.261 44.522 0.212 11.36 16 59.6 85.7
16 0 0 8 22.538 45.076 0.214 11.04 2 401.8 474.3
17 2 0 6 22.91 45.819 0.218 10.64 8 135.9 209.1
18 3 0 1 23.368 46.736 0.222 10.18 8 76.9 64.0
19 3 1 0 24.521 49.042 0.232 9.12 8 3.7 0.1
20 2 2 4 24.693 49.387 0.234 8.98 8 35.3 11.9
21 3 0 3 24.781 49.561 0.234 8.91 8 116.7 129.1
22 3 1 2 25.21 50.421 0.238 8.57 16 69.5 88.1
23 2 1 7 26.465 52.93 0.249 7.67 16 82.1 110.0
24 1 0 9 26.791 53.582 0.252 7.46 8 24.8 4.9
25 3 1 4 27.203 54.405 0.256 7.2 16 82.1 103.2
26 3 0 5 27.444 54.888 0.258 7.06 8 60.2 27.2
27 2 0 8 27.681 55.363 0.26 6.92 8 76.0 42.5
28 3 2 1 28.4 56.8 0.266 6.53 16 114.2 181.3
29 3 2 3 29.64 59.28 0.276 5.93 16 106.3 142.7
30 3 1 6 30.322 60.644 0.282 5.64 16 101.2 122.8
31 1 1 10 30.918 61.836 0.287 5.4 8 103.4 61.4
32 3 0 7 31.145 62.29 0.289 5.31 8 89.5 45.2
33 2 1 9 31.439 62.878 0.292 5.2 16 167.2 309.5
34 4 0 0 31.666 63.333 0.293 5.12 4 515.2 723.3
35 3 2 5 32.032 64.063 0.296 5.0 16 186.5 369.7
36 2 2 8 32.248 64.496 0.298 4.92 8 436.5 997.9
37 4 0 2 32.252 64.504 0.298 4.92 8 132.9 92.4
38 1 0 11 32.896 65.793 0.304 4.72 8 42.3 9.0
39 4 1 1 32.905 65.81 0.304 4.71 16 56.0 31.4
40 2 0 10 33.114 66.228 0.305 4.65 8 49.6 12.2
41 3 3 0 33.836 67.672 0.311 4.44 4 0.0 0.0
42 4 0 4 33.977 67.954 0.312 4.41 8 36.4 6.2
43 4 1 3 34.048 68.097 0.313 4.39 16 85.4 68.1
44 3 1 8 34.398 68.797 0.316 4.29 16 103.3 97.6
45 3 3 2 34.402 68.805 0.316 4.29 8 134.7 82.9
46 0 0 12 35.095 70.191 0.321 4.12 2 227.7 56.9
47 3 2 7 35.451 70.901 0.324 4.04 16 155.7 208.5
48 3 0 9 35.727 71.453 0.326 3.98 8 184.7 144.5
49 4 2 0 35.94 71.88 0.328 3.93 8 114.2 54.6
50 4 1 5 36.284 72.567 0.331 3.86 16 158.8 207.2
51 4 2 2 36.492 72.983 0.332 3.82 16 85.3 59.1
52 4 0 6 36.764 73.529 0.335 3.76 8 121.7 59.3
53 2 1 11 37.101 74.202 0.337 3.7 16 98.3 76.1
54 4 2 4 38.129 76.258 0.345 3.52 16 285.7 612.0
55 3 3 6 38.803 77.606 0.35 3.42 8 183.0 121.7
56 2 0 12 39.2 78.399 0.353 3.36 8 328.9 386.7
57 3 1 10 39.337 78.673 0.354 3.34 16 117.0 97.4
58 1 0 13 39.533 79.067 0.356 3.32 8 153.6 83.2
59 4 1 7 39.541 79.082 0.356 3.31 16 71.4 35.9
60 3 2 9 39.807 79.614 0.358 3.28 16 74.7 39.0
61 4 0 8 40.542 81.084 0.363 3.19 8 237.5 191.5
62 4 2 6 40.81 81.62 0.365 3.16 16 160.3 172.7
63 3 0 11 41.137 82.274 0.368 3.12 8 96.8 31.1
64 4 3 1 41.145 82.289 0.368 3.12 16 113.6 85.7
65 5 0 1 41.145 82.289 0.368 3.12 8 35.1 4.1
66 5 1 0 42.006 84.012 0.374 3.04 8 179.1 103.6
67 4 3 3 42.204 84.408 0.376 3.02 16 88.4 50.2
68 5 0 3 42.204 84.408 0.376 3.02 8 55.0 9.7
69 5 1 2 42.535 85.069 0.378 2.99 16 110.4 77.6
70 2 2 12 43.185 86.371 0.383 2.94 8 19.4 1.2
71 2 1 13 43.513 87.027 0.385 2.92 16 81.6 41.4
72 4 1 9 43.782 87.565 0.387 2.9 16 95.1 55.7
73 1 1 14 44.104 88.209 0.389 2.88 8 134.6 55.5
74 5 1 4 44.116 88.232 0.389 2.88 16 131.5 105.8
75 4 3 5 44.313 88.625 0.391 2.87 16 109.2 72.8
76 5 0 5 44.313 88.625 0.391 2.87 8 42.3 5.5
77 4 2 8 44.508 89.015 0.392 2.85 16 56.7 19.5
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 4 11.049 22.098 4.66725 229.0 4.6 4.7 5.6
2 1 0 3 11.224 22.447 4.59548 204.4 4.1 4.2 5.6
3 1 1 2 12.057 24.114 4.28214 99.9 2.0 2.0 5.6
4 1 0 5 15.852 31.704 3.27458 770.1 15.5 15.6 5.6
5 2 0 2 16.226 32.452 3.20102 137.4 2.8 2.8 5.6
6 2 1 1 17.299 34.597 3.00807 1188.0 23.9 23.9 5.7
7 2 0 4 18.966 37.932 2.75216 4979.9 100.0 100.0 5.7
8 2 1 3 19.073 38.147 2.73722 411.9 8.3 8.3 5.7
9 1 1 6 20.01 40.02 2.614 191.2 3.8 3.8 5.7
10 2 2 0 21.79 43.581 2.40957 408.9 8.2 8.2 5.7
11 2 1 5 22.261 44.522 2.36112 85.7 1.7 1.7 5.7
12 0 0 8 22.538 45.076 2.33363 474.3 9.5 9.5 5.7
13 2 0 6 22.91 45.819 2.29774 209.1 4.2 4.2 5.7
14 3 0 1 23.368 46.736 2.25513 64.0 1.3 1.3 5.7
15 3 0 3 24.781 49.561 2.13401 129.1 2.6 2.6 5.7
16 3 1 2 25.21 50.421 2.09994 88.1 1.8 1.7 5.8
17 2 1 7 26.465 52.93 2.00709 110.0 2.2 2.2 5.8
18 3 1 4 27.203 54.405 1.95665 103.2 2.1 2.0 5.8
19 3 2 1 28.4 56.8 1.88061 181.3 3.6 3.6 5.8
20 3 2 3 29.64 59.28 1.80863 142.7 2.9 2.8 5.8
21 3 1 6 30.322 60.644 1.77169 122.8 2.5 2.4 5.8
22 1 1 10 30.918 61.836 1.74084 61.4 1.2 1.2 5.8
23 2 1 9 31.439 62.878 1.71486 309.5 6.2 6.0 5.9
24 4 0 0 31.666 63.333 1.70383 723.3 14.5 14.1 5.9
25 3 2 5 32.032 64.063 1.68643 369.7 7.4 7.2 5.9
26 2 2 8 32.248 64.496 1.67633 1090.3 21.9 21.2 5.9
27 4 1 3 34.048 68.097 1.59756 68.1 1.4 1.3 5.9
28 3 1 8 34.398 68.797 1.58328 180.5 3.6 3.5 5.9
29 0 0 12 35.095 70.191 1.55575 56.9 1.1 1.1 5.9
30 3 2 7 35.451 70.901 1.54217 208.5 4.2 4.0 5.9
31 3 0 9 35.727 71.453 1.53183 144.5 2.9 2.8 5.9
32 4 2 0 35.94 71.88 1.52395 54.6 1.1 1.0 5.9
33 4 1 5 36.284 72.567 1.51146 207.2 4.2 4.0 6.0
34 4 2 2 36.492 72.983 1.50404 59.1 1.2 1.1 6.0
35 4 0 6 36.764 73.529 1.49444 59.3 1.2 1.1 6.0
36 2 1 11 37.101 74.202 1.4828 76.1 1.5 1.5 6.0
37 4 2 4 38.129 76.258 1.44868 612.0 12.3 11.6 6.0
38 3 3 6 38.803 77.606 1.42738 121.7 2.4 2.3 6.0
39 2 0 12 39.2 78.399 1.41523 386.7 7.8 7.3 6.0
40 3 1 10 39.337 78.673 1.4111 97.4 2.0 1.8 6.0
41 1 0 13 39.533 79.067 1.40522 119.1 2.4 2.3 6.0
42 4 0 8 40.542 81.084 1.37608 191.5 3.8 3.6 6.1
43 4 2 6 40.81 81.62 1.36861 172.7 3.5 3.2 6.1
44 4 3 1 41.145 82.289 1.35944 121.0 2.4 2.3 6.1
45 5 1 0 42.006 84.012 1.33659 103.6 2.1 1.9 6.1
46 4 3 3 42.204 84.408 1.33149 59.9 1.2 1.1 6.1
47 5 1 2 42.535 85.069 1.3231 77.6 1.6 1.4 6.1
48 4 1 9 43.782 87.565 1.29272 55.7 1.1 1.0 6.2
49 5 1 4 44.116 88.232 1.28494 161.3 3.2 3.0 6.2
50 4 3 5 44.313 88.625 1.28041 78.2 1.6 1.4 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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