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
2
Mg(3)Al(2)Si(3)O(12)
Tetragonal I 4(-)2d Z = 4
R =0.019 NR =326
14 .1 .19
Ref.Str.:
Finger L.W., Conrad P.G. (2000)
* Amer. Mineral., 85, 1804-1807
L: $Si2.91 Al1.942 Fe0.49 Mg2.658 O12$
R: Locality - an inclusion in an alluvial diamond from Sao Luiz river,
Juina district of Mato Grosso, Brazil. Mineralogy of mantle. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.5269 alpha = 90.0
b = 6.5269 beta = 90.0
c = 18.1835 gamma = 90.0
Unit cell volume (cub. angs.) = 774.62
Molar volume ( cub.cm/mol.) = 116.65
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 Si = 1.00
2 0.8501 0.25 0.125 0.0 Si = 0.95, Al = 0.05
3 0.0 0.0 0.0 0.0 Mg = 0.79, Fe = 0.21
4 0.2599 0.25 0.125 0.0 Al = 0.93, Fe = 0.07
5 0.0 0.5 0.977 0.0 Mg = 0.93, Fe = 0.07
6 0.0187 0.2809 0.0576 0.0 O = 1.00
7 0.7386 0.0372 0.1013 0.0 O = 1.00
8 0.4368 0.2961 0.0468 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 0.8501 0.25 0.125
3 3 0.0 0.0 0.0
4 4 0.2599 0.25 0.125
5 5 0.0 0.5 0.977
6 6 0.0187 0.2809 0.0576
7 7 0.7386 0.0372 0.1013
8 8 0.4368 0.2961 0.0468
9 2 0.25 0.1499 0.875
10 2 0.1499 0.75 0.125
11 2 0.75 0.8501 0.875
12 4 0.25 0.7401 0.875
13 4 0.7401 0.75 0.125
14 4 0.75 0.2599 0.875
15 5 0.5 0.0 0.023
16 6 0.2809 0.9813 0.9424
17 6 0.9813 0.7191 0.0576
18 6 0.7191 0.0187 0.9424
19 7 0.0372 0.2614 0.8987
20 7 0.2614 0.9628 0.1013
21 7 0.9628 0.7386 0.8987
22 8 0.2961 0.5632 0.9532
23 8 0.5632 0.7039 0.0468
24 8 0.7039 0.4368 0.9532
25 1 0.0 0.0 0.5
26 2 0.6499 0.25 0.625
27 3 0.5 0.5 0.5
28 4 0.2401 0.25 0.625
29 5 0.5 0.0 0.477
30 6 0.4813 0.2191 0.5576
31 7 0.7614 0.4628 0.6013
32 8 0.0632 0.2039 0.5468
33 2 0.25 0.3501 0.375
34 2 0.3501 0.75 0.625
35 2 0.75 0.6499 0.375
36 4 0.25 0.7599 0.375
37 4 0.7599 0.75 0.625
38 4 0.75 0.2401 0.375
39 5 0.0 0.5 0.523
40 6 0.2191 0.5187 0.4424
41 6 0.5187 0.7809 0.5576
42 6 0.7809 0.4813 0.4424
43 7 0.4628 0.2386 0.3987
44 7 0.2386 0.5372 0.6013
45 7 0.5372 0.7614 0.3987
46 8 0.2039 0.9368 0.4532
47 8 0.9368 0.7961 0.5468
48 8 0.7961 0.0632 0.4532
49 1 0.5 0.0 0.25
50 3 0.0 0.5 0.25
51 5 0.5 0.5 0.227
52 6 0.2809 0.5187 0.3076
53 7 0.0372 0.2386 0.3513
54 8 0.2961 0.9368 0.2968
55 5 0.0 0.0 0.273
56 6 0.9813 0.7809 0.1924
57 6 0.7191 0.4813 0.3076
58 6 0.0187 0.2191 0.1924
59 7 0.2614 0.5372 0.1487
60 7 0.9628 0.7614 0.3513
61 7 0.7386 0.4628 0.1487
62 8 0.5632 0.7961 0.2032
63 8 0.7039 0.0632 0.2968
64 8 0.4368 0.2039 0.2032
65 1 0.0 0.5 0.75
66 3 0.5 0.0 0.75
67 5 0.0 0.0 0.727
68 6 0.2191 0.9813 0.8076
69 7 0.4628 0.2614 0.8513
70 8 0.2039 0.5632 0.7968
71 5 0.5 0.5 0.773
72 6 0.5187 0.7191 0.6924
73 6 0.7809 0.0187 0.8076
74 6 0.4813 0.2809 0.6924
75 7 0.2386 0.9628 0.6487
76 7 0.5372 0.7386 0.8513
77 7 0.7614 0.0372 0.6487
78 8 0.9368 0.7039 0.7032
79 8 0.7961 0.4368 0.7968
80 8 0.0632 0.2961 0.7032
X-ray density (g/cm cub.) = 3.58
MU (1/cm) = 176.832 Mass attenuation coefficient (cm**2/g) = 49.343
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Si 2.1 4
1.6326 8
1.6326 8
1.6326 8
1.6326 8
2 Si ,Al 2.316 4
1.6594 6
1.6262 7
1.6594 6
1.6262 7
3 Mg ,Fe 2.592 8
2.115 6
2.5225 7
2.115 6
2.115 6
2.115 6
2.5225 7
2.5225 7
2.5225 7
4 Al ,Fe 2.592 6
2.0053 6
1.8562 8
1.9234 7
2.0053 6
1.9234 7
1.8562 8
5 Mg ,Fe 2.592 6
2.0508 6
2.0508 6
2.1245 7
2.1245 7
2.0231 8
2.0231 8
6 O 3.264 10
2.5502 7
2.7378 8
2.8705 6
2.8947 7
2.7297 7
3.2058 8
2.9767 8
2.4841 6
2.8376 7
2.7379 7
7 O 3.264 11
2.5502 6
2.7781 8
2.7297 6
2.8947 6
3.1523 7
2.6505 8
2.8376 6
2.7379 6
2.9085 7
2.687 8
2.915 8
8 O 3.264 11
2.7378 6
2.7781 7
2.9767 6
3.2058 6
2.6505 7
2.6037 8
2.7866 8
2.6037 8
2.687 7
2.915 7
2.9069 8
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 7.203 14.406 0.081 124.25 8 16.5 45.4
2 1 1 0 9.608 19.215 0.108 68.88 4 0.0 0.0
3 0 0 4 9.756 19.511 0.11 66.74 2 54.0 64.8
4 1 0 3 9.987 19.975 0.113 63.58 8 7.2 4.4
5 1 1 2 10.788 21.576 0.121 54.19 8 31.3 71.0
6 2 0 0 13.652 27.305 0.153 33.06 4 20.0 8.8
7 1 0 5 14.032 28.064 0.157 31.19 8 81.8 278.0
8 2 0 2 14.524 29.047 0.163 28.98 8 45.6 80.3
9 2 1 1 15.502 31.004 0.173 25.2 16 75.7 384.9
10 2 0 4 16.891 33.783 0.189 20.93 8 287.3 2304.0
11 2 1 3 17.032 34.063 0.19 20.56 16 66.7 244.0
12 1 1 6 17.702 35.404 0.197 18.9 8 59.1 87.9
13 1 0 7 18.612 37.223 0.207 16.93 8 23.5 12.5
14 2 2 0 19.5 38.999 0.217 15.27 4 53.1 28.7
15 2 1 5 19.778 39.556 0.22 14.8 16 35.8 50.7
16 0 0 8 19.809 39.619 0.22 14.75 2 154.3 117.0
17 2 0 6 20.295 40.591 0.225 13.97 8 152.3 431.9
18 3 0 1 20.89 41.78 0.231 13.1 8 26.4 12.2
19 3 1 0 21.913 43.826 0.242 11.77 8 56.8 50.5
20 2 2 4 21.984 43.968 0.243 11.68 8 76.0 90.1
21 3 0 3 22.096 44.193 0.244 11.55 8 98.9 150.5
22 3 1 2 22.501 45.002 0.248 11.09 16 51.4 78.1
23 2 1 7 23.388 46.775 0.258 10.16 16 70.6 135.1
24 1 0 9 23.522 47.044 0.259 10.03 8 4.7 0.3
25 3 1 4 24.196 48.393 0.266 9.4 16 31.5 24.8
26 3 0 5 24.366 48.733 0.268 9.26 8 54.8 37.1
27 2 0 8 24.393 48.785 0.268 9.23 8 15.3 2.9
28 3 2 1 25.316 50.633 0.278 8.48 16 61.8 86.4
29 3 2 3 26.365 52.73 0.288 7.73 16 33.3 22.8
30 3 1 6 26.842 53.684 0.293 7.43 16 91.8 166.8
31 1 1 10 27.085 54.169 0.296 7.27 8 54.7 29.1
32 3 0 7 27.505 55.01 0.3 7.02 8 17.3 2.8
33 2 1 9 27.624 55.249 0.301 6.96 16 70.8 92.8
34 4 0 0 28.168 56.337 0.306 6.65 4 323.9 465.4
35 3 2 5 28.38 56.76 0.309 6.54 16 81.4 115.7
36 2 2 8 28.404 56.807 0.309 6.53 8 246.8 530.3
37 4 0 2 28.66 57.32 0.311 6.4 8 54.0 24.9
38 1 0 11 28.73 57.461 0.312 6.36 8 94.3 75.4
39 2 0 10 29.008 58.016 0.315 6.23 8 0.6 0.0
40 4 1 1 29.238 58.475 0.317 6.12 16 25.7 10.8
41 3 3 0 30.046 60.093 0.325 5.75 4 0.0 0.0
42 4 0 4 30.103 60.206 0.326 5.73 8 20.3 3.1
43 4 1 3 30.193 60.386 0.326 5.69 16 30.0 13.7
44 3 1 8 30.272 60.544 0.327 5.66 16 63.8 61.3
45 3 3 2 30.519 61.037 0.33 5.56 8 92.4 63.2
46 0 0 12 30.553 61.106 0.33 5.54 2 137.9 35.1
47 3 2 7 31.241 62.483 0.337 5.28 16 112.4 177.7
48 3 0 9 31.352 62.704 0.338 5.24 8 91.3 58.1
49 4 2 0 31.856 63.712 0.343 5.06 8 92.2 57.3
50 4 1 5 32.052 64.105 0.344 4.99 16 71.9 68.7
51 4 2 2 32.313 64.626 0.347 4.9 16 47.1 28.9
52 2 1 11 32.379 64.757 0.348 4.88 16 60.6 47.9
53 4 0 6 32.421 64.843 0.348 4.87 8 44.6 12.9
54 4 2 4 33.664 67.328 0.36 4.49 16 156.8 294.4
55 2 0 12 34.088 68.176 0.364 4.38 8 160.9 151.0
56 3 3 6 34.161 68.322 0.364 4.36 8 147.4 126.2
57 1 0 13 34.278 68.555 0.366 4.33 8 76.7 33.9
58 3 1 10 34.372 68.743 0.366 4.3 16 82.5 78.1
59 4 1 7 34.738 69.476 0.37 4.21 16 27.3 8.4
60 3 2 9 34.843 69.686 0.371 4.18 16 40.3 18.1
61 4 0 8 35.529 71.058 0.377 4.02 8 119.7 76.8
62 3 0 11 35.819 71.637 0.38 3.96 8 62.5 20.6
63 4 2 6 35.859 71.719 0.38 3.95 16 97.6 100.3
64 4 3 1 36.271 72.541 0.384 3.86 16 40.3 16.7
65 5 0 1 36.271 72.541 0.384 3.86 8 13.7 1.0
66 5 1 0 36.997 73.993 0.391 3.72 8 103.6 53.2
67 4 3 3 37.129 74.258 0.392 3.7 16 52.4 27.0
68 5 0 3 37.129 74.258 0.392 3.7 8 13.0 0.8
69 5 1 2 37.424 74.847 0.394 3.64 16 60.0 35.0
70 2 2 12 37.455 74.91 0.395 3.64 8 8.4 0.3
71 2 1 13 37.637 75.275 0.396 3.61 16 35.3 12.0
72 1 1 14 38.032 76.063 0.4 3.54 8 85.2 34.2
73 4 1 9 38.182 76.364 0.401 3.51 16 51.6 24.9
74 5 1 4 38.695 77.389 0.406 3.43 16 58.1 30.9
75 4 3 5 38.825 77.65 0.407 3.42 16 68.7 43.0
76 5 0 5 38.825 77.65 0.407 3.42 8 34.3 5.4
77 4 2 8 38.845 77.691 0.407 3.41 16 39.5 14.2
78 3 1 12 39.096 78.192 0.409 3.38 16 17.0 2.6
79 3 2 11 39.126 78.252 0.41 3.37 16 68.7 42.4
80 4 0 10 39.366 78.731 0.412 3.34 8 57.2 14.6
81 5 2 1 39.565 79.129 0.413 3.31 16 47.3 19.8
82 2 0 14 39.665 79.331 0.414 3.3 8 114.0 57.2
83 1 0 15 40.262 80.525 0.42 3.22 8 48.8 10.2
84 5 2 3 40.4 80.8 0.421 3.21 16 51.3 22.5
85 5 1 6 40.786 81.573 0.424 3.16 16 42.4 15.2
86 3 0 13 40.896 81.792 0.425 3.15 8 26.9 3.0
87 3 3 10 40.985 81.97 0.426 3.14 8 92.0 35.4
88 4 3 7 41.33 82.661 0.429 3.1 16 27.2 6.1
89 5 0 7 41.33 82.661 0.429 3.1 8 19.9 1.6
90 4 4 0 41.882 83.764 0.433 3.05 4 170.2 58.9
91 5 2 5 42.06 84.119 0.435 3.03 16 15.4 1.9
92 4 1 11 42.355 84.711 0.437 3.01 16 53.7 23.1
93 4 2 10 42.591 85.182 0.439 2.99 16 54.9 24.0
94 0 0 16 42.671 85.341 0.44 2.98 2 141.6 19.9
95 2 1 15 43.475 86.95 0.447 2.92 16 50.1 19.6
96 5 3 0 43.484 86.967 0.447 2.92 8 80.4 25.2
97 4 4 4 43.533 87.065 0.447 2.92 8 78.0 23.7
98 5 1 8 43.68 87.36 0.448 2.91 16 32.8 8.3
99 5 3 2 43.895 87.791 0.45 2.89 16 93.9 67.9
100 4 0 12 43.926 87.851 0.45 2.89 8 23.9 2.2
101 3 2 13 44.102 88.204 0.452 2.88 16 35.9 9.9
102 3 1 14 44.484 88.969 0.455 2.86 16 85.8 56.1
103 5 2 7 44.532 89.065 0.455 2.85 16 71.7 39.1
104 4 3 9 44.63 89.261 0.456 2.85 16 57.7 25.3
105 5 0 9 44.63 89.261 0.456 2.85 8 20.5 1.6
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 7.203 14.406 6.14314 45.4 2.0 2.0 5.6
2 0 0 4 9.756 19.511 4.54588 64.8 2.8 2.8 5.6
3 1 1 2 10.788 21.576 4.11534 71.0 3.1 3.1 5.6
4 1 0 5 14.032 28.064 3.17685 278.0 12.1 12.1 5.6
5 2 0 2 14.524 29.047 3.07157 80.3 3.5 3.5 5.6
6 2 1 1 15.502 31.004 2.88202 384.9 16.7 16.7 5.6
7 2 0 4 16.891 33.783 2.65105 2304.0 100.0 100.0 5.7
8 2 1 3 17.032 34.063 2.62985 244.0 10.6 10.6 5.7
9 1 1 6 17.702 35.404 2.53325 87.9 3.8 3.8 5.7
10 2 2 0 19.5 38.999 2.30761 28.7 1.2 1.2 5.7
11 2 1 5 19.778 39.556 2.27637 50.7 2.2 2.2 5.7
12 0 0 8 19.809 39.619 2.27294 117.0 5.1 5.0 5.7
13 2 0 6 20.295 40.591 2.22071 431.9 18.7 18.6 5.7
14 3 1 0 21.913 43.826 2.06399 50.5 2.2 2.2 5.7
15 2 2 4 21.984 43.968 2.05767 90.1 3.9 3.9 5.7
16 3 0 3 22.096 44.193 2.04771 150.5 6.5 6.5 5.7
17 3 1 2 22.501 45.002 2.01277 78.1 3.4 3.4 5.7
18 2 1 7 23.388 46.775 1.9405 135.1 5.9 5.8 5.7
19 3 1 4 24.196 48.393 1.87935 24.8 1.1 1.1 5.7
20 3 0 5 24.366 48.733 1.86704 40.0 1.7 1.7 5.7
21 3 2 1 25.316 50.633 1.80133 86.4 3.8 3.7 5.8
22 3 1 6 26.842 53.684 1.70593 166.8 7.2 7.1 5.8
23 1 1 10 27.085 54.169 1.69178 29.1 1.3 1.2 5.8
24 2 1 9 27.624 55.249 1.66125 92.8 4.0 3.9 5.8
25 4 0 0 28.168 56.337 1.63172 465.4 20.2 19.7 5.8
26 2 2 8 28.404 56.807 1.61933 646.1 28.0 27.3 5.8
27 4 0 2 28.66 57.32 1.60606 24.9 1.1 1.1 5.8
28 1 0 11 28.73 57.461 1.60245 75.4 3.3 3.2 5.8
29 3 1 8 30.272 60.544 1.528 61.3 2.7 2.6 5.8
30 3 3 2 30.519 61.037 1.51684 63.2 2.7 2.7 5.8
31 0 0 12 30.553 61.106 1.51529 35.1 1.5 1.5 5.8
32 3 2 7 31.241 62.483 1.48518 177.7 7.7 7.5 5.8
33 3 0 9 31.352 62.704 1.48047 58.1 2.5 2.4 5.8
34 4 2 0 31.856 63.712 1.45946 57.3 2.5 2.4 5.9
35 4 1 5 32.052 64.105 1.45146 68.7 3.0 2.9 5.9
36 4 2 2 32.313 64.626 1.44101 28.9 1.3 1.2 5.9
37 2 1 11 32.379 64.757 1.4384 47.9 2.1 2.0 5.9
38 4 2 4 33.664 67.328 1.3896 294.4 12.8 12.3 5.9
39 2 0 12 34.088 68.176 1.37436 151.0 6.6 6.3 5.9
40 3 3 6 34.161 68.322 1.37178 126.2 5.5 5.2 5.9
41 1 0 13 34.278 68.555 1.36768 33.9 1.5 1.4 5.9
42 3 1 10 34.372 68.743 1.36439 78.1 3.4 3.2 5.9
43 4 0 8 35.529 71.058 1.32552 76.8 3.3 3.2 5.9
44 4 2 6 35.859 71.719 1.31493 100.3 4.4 4.1 5.9
45 5 1 0 36.997 73.993 1.28003 53.2 2.3 2.2 6.0
46 4 3 3 37.129 74.258 1.27612 27.8 1.2 1.1 6.0
47 5 1 2 37.424 74.847 1.26753 35.0 1.5 1.4 6.0
48 1 1 14 38.032 76.063 1.25026 34.2 1.5 1.4 6.0
49 4 1 9 38.182 76.364 1.24608 24.9 1.1 1.0 6.0
50 5 1 4 38.695 77.389 1.23212 30.9 1.3 1.3 6.0
51 4 3 5 38.825 77.65 1.22863 62.6 2.7 2.6 6.0
52 3 2 11 39.126 78.252 1.22068 45.0 2.0 1.8 6.0
53 2 0 14 39.665 79.331 1.20676 57.2 2.5 2.3 6.0
54 3 3 10 40.985 81.97 1.17446 35.4 1.5 1.4 6.1
55 4 4 0 41.882 83.764 1.1538 58.9 2.6 2.4 6.1
56 4 1 11 42.355 84.711 1.14331 23.1 1.0 0.9 6.1
57 4 2 10 42.591 85.182 1.13819 24.0 1.0 1.0 6.1
58 5 3 0 43.484 86.967 1.11935 44.7 1.9 1.8 6.1
59 4 4 4 43.533 87.065 1.11834 23.7 1.0 0.9 6.1
60 5 3 2 43.895 87.791 1.11097 70.1 3.0 2.8 6.2
61 3 1 14 44.484 88.969 1.09928 56.1 2.4 2.2 6.2
62 5 2 7 44.532 89.065 1.09834 39.1 1.7 1.6 6.2
63 4 3 9 44.63 89.261 1.09644 26.9 1.2 1.1 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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