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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DIOPSIDE
93, t-diopside, analogue
[Ca(0.61)Fe(0.13)K(0.17)(Mg,Mn,Na)(0.1)][Al(0.61)(Mg(0.39)]Al(0.39)Si(1.61)O(6)
Monoclinic C 2/c Z = 4
R =0.0315 NR =869
3 .11 .1903
Ref.Str.:
O. Safonov, V.O. Yapaskurt, L.L. Pertlik, S. Menchetti, Bindi (2003)
* Amer. Mineral., 88, 464-458
Reserv:
Clinopyroxene from Kazakhstan[12]. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.773 alpha = 90.0
b = 8.926 beta = 105.75
c = 5.269 gamma = 90.0
Unit cell volume (cub. angs.) = 442.38
Molar volume ( cub.cm/mol.) = 66.62
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.3013 0.25 0.0 Ca = 0.61, Fe = 0.13, K = 0.17
2 0.0 0.9034 0.25 0.0 Mg = 0.39, Al = 0.61
3 0.2875 0.0921 0.2319 0.0 Al = 0.2 , Si = 0.8
4 0.1148 0.0867 0.1462 0.0 O = 1.00
5 0.3614 0.2496 0.3201 0.0 O = 1.00
6 0.349 0.0191 0.9871 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.3013 0.25
2 2 0.0 0.9034 0.25
3 3 0.2875 0.0921 0.2319
4 4 0.1148 0.0867 0.1462
5 5 0.3614 0.2496 0.3201
6 6 0.349 0.0191 0.9871
7 1 0.0 0.6987 0.75
8 2 0.0 0.0966 0.75
9 3 0.7125 0.9079 0.7681
10 4 0.8852 0.9133 0.8538
11 5 0.6386 0.7504 0.6799
12 6 0.651 0.9809 0.0129
13 3 0.2875 0.9079 0.7319
14 4 0.1148 0.9133 0.6462
15 5 0.3614 0.7504 0.8201
16 6 0.349 0.9809 0.4871
17 3 0.7125 0.0921 0.2681
18 4 0.8852 0.0867 0.3538
19 5 0.6386 0.2496 0.1799
20 6 0.651 0.0191 0.5129
21 1 0.5 0.1987 0.75
22 2 0.5 0.5966 0.75
23 3 0.7875 0.4079 0.7319
24 4 0.6148 0.4133 0.6462
25 5 0.8614 0.2504 0.8201
26 6 0.849 0.4809 0.4871
27 1 0.5 0.8013 0.25
28 2 0.5 0.4034 0.25
29 3 0.2125 0.5921 0.2681
30 4 0.3852 0.5867 0.3538
31 5 0.1386 0.7496 0.1799
32 6 0.151 0.5191 0.5129
33 3 0.7875 0.5921 0.2319
34 4 0.6148 0.5867 0.1462
35 5 0.8614 0.7496 0.3201
36 6 0.849 0.5191 0.9871
37 3 0.2125 0.4079 0.7681
38 4 0.3852 0.4133 0.8538
39 5 0.1386 0.2504 0.6799
40 6 0.151 0.4809 0.0129
X-ray density (g/cm cub.) = 3.24
MU (1/cm) = 244.166 Mass attenuation coefficient (cm**2/g) = 75.372
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca ,Fe ,K 3.228 8
2.3581 4
2.3581 4
2.3466 5
2.7035 6
2.6011 6
2.6011 6
2.3466 5
2.7035 6
2 Mg ,Al 2.52 6
2.1373 4
2.0864 4
2.0864 4
2.1373 4
2.0315 5
2.0315 5
3 Al ,Si 2.316 4
1.6252 4
1.5911 5
1.6941 6
1.6481 6
4 O 3.264 11
2.7501 5
2.7106 6
2.8156 4
3.0555 4
3.0555 4
2.6693 6
2.7503 4
2.985 5
3.0194 5
3.1212 5
2.9216 5
5 O 3.264 10
2.7501 4
2.6853 6
2.5689 6
2.9952 5
2.985 4
3.0194 4
3.1212 4
2.9216 4
3.2521 5
3.0502 6
6 O 3.264 8
2.7106 4
2.6853 5
2.9373 6
2.6693 4
2.5689 5
2.6565 6
2.6565 6
3.0502 5
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 1 0 7.941 15.881 0.077 101.85 4 0.0 0.0
2 2 0 0 10.964 21.927 0.106 52.39 2 3.3 0.6
3 0 2 0 11.561 23.123 0.112 46.9 2 25.4 30.9
4 1 1 -1 11.695 23.39 0.113 45.79 4 5.4 2.7
5 1 1 1 14.094 28.188 0.136 30.89 4 13.9 12.2
6 0 2 1 15.485 30.969 0.149 25.26 4 40.4 84.3
7 2 2 0 16.039 32.078 0.154 23.42 4 68.2 222.6
8 2 2 -1 17.381 34.762 0.167 19.67 4 143.6 829.4
9 3 1 0 17.6 35.2 0.169 19.14 4 80.4 253.1
10 3 1 -1 17.974 35.947 0.172 18.28 4 87.8 288.1
11 1 3 0 18.379 36.759 0.176 17.4 4 12.4 5.5
12 1 3 -1 20.393 40.786 0.195 13.82 4 84.0 199.6
13 2 0 -2 20.635 41.269 0.197 13.46 2 42.0 24.3
14 0 0 2 20.656 41.313 0.197 13.43 2 161.9 359.7
15 1 1 -2 20.732 41.464 0.198 13.32 4 1.8 0.1
16 2 2 1 20.762 41.524 0.198 13.28 4 114.1 353.6
17 1 3 1 21.943 43.885 0.209 11.73 4 22.9 12.6
18 4 0 0 22.357 44.714 0.213 11.25 2 15.3 2.7
19 3 1 1 22.775 45.55 0.216 10.79 4 79.4 139.0
20 0 4 0 23.63 47.261 0.224 9.92 2 6.4 0.4
21 3 1 -2 23.675 47.349 0.224 9.88 4 9.6 1.9
22 1 1 2 23.714 47.427 0.225 9.84 4 59.4 71.1
23 2 2 -2 23.917 47.834 0.227 9.66 4 26.9 14.3
24 0 2 2 23.936 47.872 0.227 9.64 4 61.7 75.1
25 3 3 0 24.484 48.968 0.232 9.15 4 63.6 75.8
26 3 3 -1 24.771 49.542 0.234 8.91 4 93.6 159.7
27 4 2 -1 25.07 50.14 0.237 8.67 4 68.0 81.9
28 4 2 0 25.464 50.928 0.24 8.37 4 22.6 8.7
29 0 4 1 25.972 51.943 0.245 8.0 4 101.5 168.4
30 4 0 -2 26.298 52.596 0.248 7.78 2 112.0 99.7
31 2 4 0 26.338 52.676 0.248 7.75 4 10.7 1.8
32 2 0 2 26.352 52.704 0.248 7.74 2 96.1 73.1
33 1 3 -2 26.967 53.935 0.253 7.35 4 63.4 60.4
34 2 4 -1 27.256 54.513 0.256 7.17 4 15.8 3.7
35 5 1 -1 28.089 56.178 0.263 6.7 4 16.2 3.6
36 3 3 1 28.671 57.342 0.268 6.39 4 36.3 17.2
37 5 1 0 29.072 58.145 0.272 6.2 4 69.7 61.4
38 4 2 -2 29.095 58.19 0.272 6.18 4 18.8 4.5
39 2 2 2 29.146 58.292 0.272 6.16 4 43.6 23.9
40 3 3 -2 29.439 58.878 0.275 6.02 4 6.2 0.5
41 1 3 2 29.473 58.945 0.275 6.01 4 43.9 23.7
42 2 4 1 29.745 59.491 0.277 5.88 4 17.2 3.5
43 4 2 1 30.158 60.315 0.281 5.71 4 29.6 10.2
44 1 5 0 30.663 61.326 0.285 5.5 4 102.5 118.0
45 5 1 -2 31.274 62.548 0.29 5.26 4 42.1 19.1
46 3 1 2 31.339 62.678 0.291 5.24 4 22.4 5.4
47 1 1 -3 31.42 62.84 0.291 5.21 4 12.1 1.6
48 1 5 -1 32.081 64.163 0.297 4.98 4 30.7 9.6
49 2 4 -2 32.257 64.514 0.298 4.92 4 16.6 2.8
50 0 4 2 32.273 64.546 0.298 4.91 4 66.9 44.9
51 3 1 -3 32.549 65.098 0.301 4.82 4 71.1 49.8
52 4 4 -1 33.213 66.427 0.306 4.62 4 13.7 1.8
53 1 5 1 33.23 66.46 0.306 4.62 4 7.6 0.5
54 2 2 -3 33.317 66.634 0.307 4.59 4 130.8 160.4
55 5 3 -1 33.338 66.675 0.307 4.58 4 115.8 125.6
56 4 4 0 33.545 67.089 0.309 4.52 4 71.2 46.9
57 5 1 1 34.003 68.007 0.313 4.4 4 3.9 0.1
58 5 3 0 34.231 68.463 0.314 4.34 4 38.7 13.3
59 0 2 3 34.46 68.919 0.316 4.28 4 7.5 0.5
60 6 0 0 34.79 69.579 0.319 4.2 2 91.9 36.2
61 1 1 3 34.842 69.683 0.319 4.18 4 1.5 0.0
62 3 5 0 35.209 70.419 0.322 4.1 4 72.0 43.4
63 3 5 -1 35.44 70.88 0.324 4.04 4 18.7 2.9
64 6 0 -2 35.712 71.424 0.326 3.98 2 107.8 47.3
65 4 0 2 35.788 71.575 0.327 3.96 2 113.7 52.4
66 6 2 -1 35.801 71.601 0.327 3.96 4 52.8 22.6
67 5 3 -2 36.261 72.522 0.331 3.86 4 33.5 8.9
68 3 3 2 36.321 72.643 0.331 3.85 4 6.3 0.3
69 1 3 -3 36.397 72.794 0.332 3.84 4 122.6 117.8
70 4 2 -3 36.606 73.211 0.333 3.8 4 30.1 7.0
71 4 4 -2 36.688 73.375 0.334 3.78 4 5.6 0.2
72 2 4 2 36.733 73.465 0.334 3.77 4 45.2 15.7
73 0 6 0 36.959 73.919 0.336 3.73 2 105.7 42.5
74 6 2 0 37.21 74.42 0.338 3.68 4 22.7 3.9
75 1 5 -2 37.246 74.492 0.338 3.67 4 14.6 1.6
76 3 3 -3 37.453 74.907 0.34 3.64 4 29.6 6.5
77 4 4 1 37.636 75.272 0.341 3.61 4 45.9 15.5
78 5 1 -3 38.028 76.057 0.344 3.54 4 26.8 5.2
79 6 2 -2 38.109 76.218 0.345 3.53 4 58.4 24.6
80 4 2 2 38.183 76.366 0.346 3.51 4 39.1 11.0
81 3 5 1 38.696 77.391 0.349 3.43 4 23.5 3.9
82 0 6 1 38.799 77.598 0.35 3.42 4 47.6 15.9
83 5 3 1 38.827 77.653 0.35 3.41 4 160.0 178.6
84 2 6 0 39.095 78.191 0.353 3.38 4 35.2 8.5
85 3 5 -2 39.362 78.724 0.355 3.34 4 111.5 84.8
86 1 5 2 39.392 78.783 0.355 3.33 4 78.8 42.3
87 1 3 3 39.624 79.249 0.357 3.3 4 18.9 2.4
88 2 6 -1 39.848 79.697 0.358 3.27 4 11.6 0.9
89 2 2 3 39.871 79.743 0.358 3.27 4 78.3 41.0
90 7 1 -1 40.426 80.853 0.362 3.2 4 38.4 9.7
91 2 4 -3 40.524 81.048 0.363 3.19 4 44.0 12.6
92 0 4 3 41.592 83.184 0.371 3.08 4 55.1 19.1
93 2 6 1 41.957 83.915 0.374 3.04 4 22.9 3.3
94 7 1 -2 42.136 84.273 0.375 3.03 4 104.4 67.4
95 6 2 1 42.214 84.428 0.376 3.02 4 79.7 39.2
96 5 1 2 42.223 84.446 0.376 3.02 4 39.7 9.7
97 7 1 0 42.311 84.622 0.376 3.01 4 42.5 11.1
98 3 1 3 42.324 84.649 0.376 3.01 4 38.2 9.0
99 5 3 -3 42.697 85.395 0.379 2.98 4 74.2 33.6
100 2 0 -4 42.768 85.537 0.38 2.97 2 9.6 0.3
101 6 4 -1 42.86 85.72 0.38 2.96 4 15.1 1.4
102 5 5 -1 42.861 85.721 0.38 2.96 4 10.5 0.7
103 4 4 -3 43.629 87.258 0.386 2.91 4 38.0 8.6
104 5 5 0 43.688 87.377 0.386 2.9 4 7.7 0.3
105 3 1 -4 43.849 87.699 0.387 2.89 4 76.0 34.2
106 1 1 -4 43.878 87.757 0.387 2.89 4 61.9 22.6
107 6 2 -3 43.957 87.914 0.388 2.89 4 11.2 0.7
108 2 6 -2 44.18 88.36 0.39 2.87 4 79.1 36.7
109 0 6 2 44.194 88.389 0.39 2.87 4 103.8 63.3
110 6 4 0 44.21 88.42 0.39 2.87 4 32.1 6.1
111 4 0 -4 44.814 89.629 0.394 2.84 2 79.9 18.5
112 0 0 4 44.872 89.744 0.394 2.83 2 112.5 36.6
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 2 0 11.561 23.123 4.463 30.9 3.7 3.8 5.6
2 1 1 1 14.094 28.188 3.67309 12.2 1.5 1.5 5.6
3 0 2 1 15.485 30.969 3.35031 84.3 10.2 10.2 5.6
4 2 2 0 16.039 32.078 3.23735 222.6 26.8 26.9 5.6
5 2 2 -1 17.381 34.762 2.99425 829.4 100.0 100.0 5.7
6 3 1 0 17.6 35.2 2.95817 253.1 30.5 30.5 5.7
7 3 1 -1 17.974 35.947 2.89864 288.1 34.7 34.7 5.7
8 1 3 -1 20.393 40.786 2.56691 199.6 24.1 23.9 5.7
9 0 0 2 20.656 41.313 2.53559 384.0 46.3 46.0 5.7
10 2 2 1 20.762 41.524 2.52326 353.6 42.6 42.4 5.7
11 1 3 1 21.943 43.885 2.39367 12.6 1.5 1.5 5.7
12 3 1 1 22.775 45.55 2.31061 139.0 16.8 16.6 5.7
13 1 1 2 23.714 47.427 2.22411 71.1 8.6 8.5 5.7
14 0 2 2 23.936 47.872 2.20463 89.3 10.8 10.6 5.7
15 3 3 0 24.484 48.968 2.15823 75.8 9.1 9.0 5.7
16 3 3 -1 24.771 49.542 2.13479 159.7 19.3 19.0 5.7
17 4 2 -1 25.07 50.14 2.11096 81.9 9.9 9.7 5.7
18 4 2 0 25.464 50.928 2.08041 8.7 1.1 1.0 5.8
19 0 4 1 25.972 51.943 2.0425 168.4 20.3 19.9 5.8
20 4 0 -2 26.298 52.596 2.01893 99.7 12.0 11.8 5.8
21 2 0 2 26.352 52.704 2.01507 75.0 9.0 8.9 5.8
22 1 3 -2 26.967 53.935 1.97242 60.4 7.3 7.1 5.8
23 3 3 1 28.671 57.342 1.86432 17.2 2.1 2.0 5.8
24 5 1 0 29.072 58.145 1.84078 65.9 7.9 7.7 5.8
25 2 2 2 29.146 58.292 1.83655 23.9 2.9 2.8 5.8
26 1 3 2 29.473 58.945 1.81798 23.7 2.9 2.8 5.8
27 4 2 1 30.158 60.315 1.78045 10.2 1.2 1.2 5.8
28 1 5 0 30.663 61.326 1.75389 118.0 14.2 13.8 5.8
29 5 1 -2 31.274 62.548 1.72299 19.1 2.3 2.2 5.8
30 1 5 -1 32.081 64.163 1.6841 9.6 1.2 1.1 5.9
31 0 4 2 32.273 64.546 1.67516 47.7 5.7 5.5 5.9
32 3 1 -3 32.549 65.098 1.66249 49.8 6.0 5.8 5.9
33 2 2 -3 33.317 66.634 1.62845 286.1 34.5 33.1 5.9
34 4 4 0 33.545 67.089 1.61868 46.9 5.7 5.4 5.9
35 5 3 0 34.231 68.463 1.59005 13.3 1.6 1.5 5.9
36 6 0 0 34.79 69.579 1.56768 36.2 4.4 4.2 5.9
37 3 5 0 35.209 70.419 1.55136 43.4 5.2 5.0 5.9
38 6 0 -2 35.712 71.424 1.53237 47.3 5.7 5.4 5.9
39 4 0 2 35.788 71.575 1.52956 75.0 9.0 8.6 5.9
40 5 3 -2 36.261 72.522 1.51228 8.9 1.1 1.0 5.9
41 1 3 -3 36.397 72.794 1.50741 117.8 14.2 13.5 6.0
42 2 4 2 36.733 73.465 1.49555 15.7 1.9 1.8 6.0
43 0 6 0 36.959 73.919 1.48767 42.5 5.1 4.9 6.0
44 4 4 1 37.636 75.272 1.46478 15.5 1.9 1.8 6.0
45 6 2 -2 38.109 76.218 1.44932 24.6 3.0 2.8 6.0
46 4 2 2 38.183 76.366 1.44694 11.0 1.3 1.2 6.0
47 5 3 1 38.827 77.653 1.42665 194.5 23.4 22.1 6.0
48 2 6 0 39.095 78.191 1.4184 8.5 1.0 1.0 6.0
49 3 5 -2 39.362 78.724 1.41033 127.1 15.3 14.4 6.0
50 2 2 3 39.871 79.743 1.39527 41.0 4.9 4.6 6.0
51 7 1 -1 40.426 80.853 1.37934 9.7 1.2 1.1 6.1
52 2 4 -3 40.524 81.048 1.37658 12.6 1.5 1.4 6.1
53 0 4 3 41.592 83.184 1.34744 19.1 2.3 2.1 6.1
54 7 1 -2 42.136 84.273 1.33323 67.4 8.1 7.5 6.1
55 6 2 1 42.214 84.428 1.33123 48.9 5.9 5.5 6.1
56 7 1 0 42.311 84.622 1.32875 20.1 2.4 2.2 6.1
57 5 3 -3 42.697 85.395 1.31902 33.6 4.0 3.7 6.1
58 4 4 -3 43.629 87.258 1.29635 8.6 1.0 1.0 6.2
59 3 1 -4 43.849 87.699 1.29114 56.8 6.8 6.3 6.2
60 0 6 2 44.194 88.389 1.28312 106.1 12.8 11.7 6.2
61 4 0 -4 44.814 89.629 1.26908 18.5 2.2 2.0 6.2
62 0 0 4 44.872 89.744 1.26779 36.6 4.4 4.0 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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