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
83, t-diopside, Fe-analogue
Ca(Mg,Fe)(Si,Fe)(2)O(6)
Monoclinic C 2/c Z = 4
C2/c
17 .8 .1905
Ref.Str.:
Redhammer G.J. (1998)
* Eur. J. Mineral., 10, 439-452
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.8007 alpha = 90.0
b = 8.9002 beta = 105.86
c = 5.3214 gamma = 90.0
Unit cell volume (cub. angs.) = 446.51
Molar volume ( cub.cm/mol.) = 67.24
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.3038 0.25 0.41 Ca = 1.00
2 0.0 0.9067 0.25 0.93 Mg = 0.64, Fe = 0.36
3 0.2866 0.0939 0.226 0.43 Si = 0.8 , Fe = 0.2
4 0.1159 0.0891 0.1402 0.7 O = 1.00
5 0.3639 0.2546 0.3186 0.8 O = 1.00
6 0.353 0.0229 0.9953 1.1 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.3038 0.25
2 2 0.0 0.9067 0.25
3 3 0.2866 0.0939 0.226
4 4 0.1159 0.0891 0.1402
5 5 0.3639 0.2546 0.3186
6 6 0.353 0.0229 0.9953
7 1 0.0 0.6962 0.75
8 2 0.0 0.0933 0.75
9 3 0.7134 0.9061 0.774
10 4 0.8841 0.9109 0.8598
11 5 0.6361 0.7454 0.6814
12 6 0.647 0.9771 0.0047
13 3 0.2866 0.9061 0.726
14 4 0.1159 0.9109 0.6402
15 5 0.3639 0.7454 0.8186
16 6 0.353 0.9771 0.4953
17 3 0.7134 0.0939 0.274
18 4 0.8841 0.0891 0.3598
19 5 0.6361 0.2546 0.1814
20 6 0.647 0.0229 0.5047
21 1 0.5 0.1962 0.75
22 2 0.5 0.5933 0.75
23 3 0.7866 0.4061 0.726
24 4 0.6159 0.4109 0.6402
25 5 0.8639 0.2454 0.8186
26 6 0.853 0.4771 0.4953
27 1 0.5 0.8038 0.25
28 2 0.5 0.4067 0.25
29 3 0.2134 0.5939 0.274
30 4 0.3841 0.5891 0.3598
31 5 0.1361 0.7546 0.1814
32 6 0.147 0.5229 0.5047
33 3 0.7866 0.5939 0.226
34 4 0.6159 0.5891 0.1402
35 5 0.8639 0.7546 0.3186
36 6 0.853 0.5229 0.9953
37 3 0.2134 0.4061 0.774
38 4 0.3841 0.4109 0.8598
39 5 0.1361 0.2454 0.6814
40 6 0.147 0.4771 0.0047
X-ray density (g/cm cub.) = 3.55
MU (1/cm) = 279.657 Mass attenuation coefficient (cm**2/g) = 78.693
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.88 8
2.3761 4
2.3761 4
2.3762 5
2.6807 6
2.5784 6
2.5784 6
2.3762 5
2.6807 6
2 Mg ,Fe 2.592 6
2.1517 4
2.0771 4
2.0771 4
2.1517 4
2.0028 5
2.0028 5
3 Si ,Fe 2.592 4
1.6099 4
1.6305 5
1.6633 6
1.7459 6
4 O 3.264 11
2.7781 5
2.7057 6
2.8374 4
3.0975 4
3.0975 4
2.7504 6
2.8244 4
2.9418 5
2.9878 5
3.1555 5
2.8634 5
5 O 3.264 9
2.7781 4
2.669 6
2.6553 6
2.952 5
2.9418 4
2.9878 4
3.1555 4
2.8634 4
3.048 6
6 O 3.264 8
2.7057 4
2.669 5
2.897 6
2.7504 4
2.6553 5
2.6917 6
2.6917 6
3.048 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 7.944 15.888 0.077 101.76 4 9.0 16.4
2 2 0 0 10.938 21.876 0.106 52.65 2 9.2 4.5
3 0 2 0 11.595 23.191 0.112 46.62 2 35.0 57.3
4 1 1 -1 11.621 23.241 0.113 46.41 4 9.6 8.7
5 1 1 1 14.02 28.041 0.135 31.24 4 10.9 7.4
6 0 2 1 15.446 30.892 0.149 25.4 4 37.2 70.4
7 2 2 0 16.046 32.093 0.155 23.39 4 65.5 201.6
8 2 2 -1 17.339 34.678 0.167 19.77 4 170.4 1152.3
9 3 1 0 17.569 35.137 0.169 19.21 4 95.3 350.1
10 3 1 -1 17.9 35.8 0.172 18.44 4 88.1 286.9
11 1 3 0 18.426 36.851 0.177 17.31 4 12.9 5.8
12 1 3 -1 20.389 40.778 0.195 13.83 4 108.2 324.8
13 2 0 -2 20.435 40.87 0.195 13.76 2 31.1 13.4
14 0 0 2 20.455 40.91 0.195 13.73 2 189.2 493.1
15 1 1 -2 20.541 41.082 0.196 13.6 4 8.0 1.8
16 2 2 1 20.71 41.419 0.198 13.36 4 146.7 576.7
17 1 3 1 21.931 43.862 0.209 11.75 4 11.0 2.9
18 4 0 0 22.303 44.605 0.212 11.31 2 41.4 19.4
19 3 1 1 22.692 45.383 0.216 10.88 4 76.2 126.8
20 3 1 -2 23.491 46.982 0.223 10.06 4 14.7 4.3
21 1 1 2 23.527 47.055 0.223 10.02 4 76.8 118.7
22 0 4 0 23.703 47.406 0.225 9.85 2 35.7 12.6
23 2 2 -2 23.757 47.515 0.225 9.8 4 22.6 10.1
24 0 2 2 23.775 47.551 0.225 9.79 4 51.8 52.6
25 3 3 0 24.495 48.991 0.232 9.14 4 62.9 72.7
26 3 3 -1 24.749 49.499 0.234 8.93 4 91.5 150.0
27 4 2 -1 25.008 50.017 0.236 8.72 4 71.5 89.4
28 4 2 0 25.432 50.864 0.24 8.4 4 13.2 2.9
29 0 4 1 25.997 51.995 0.245 7.99 4 102.7 168.9
30 4 0 -2 26.11 52.219 0.246 7.91 2 126.1 126.2
31 2 0 2 26.16 52.319 0.246 7.87 2 86.1 58.5
32 2 4 0 26.393 52.786 0.248 7.72 4 17.3 4.6
33 1 3 -2 26.844 53.689 0.252 7.42 4 66.2 65.4
34 2 4 -1 27.276 54.552 0.256 7.16 4 29.6 12.6
35 5 1 -1 27.998 55.995 0.262 6.75 4 23.3 7.4
36 3 3 1 28.632 57.265 0.268 6.41 4 37.8 18.4
37 4 2 -2 28.935 57.87 0.27 6.26 4 25.4 8.1
38 2 2 2 28.982 57.964 0.271 6.24 4 48.5 29.5
39 5 1 0 29.006 58.012 0.271 6.23 4 64.5 51.9
40 3 3 -2 29.313 58.626 0.274 6.08 4 1.4 0.0
41 1 3 2 29.344 58.688 0.274 6.07 4 42.4 21.8
42 2 4 1 29.752 59.503 0.277 5.88 4 33.8 13.5
43 4 2 1 30.079 60.157 0.28 5.74 4 26.4 8.0
44 1 5 0 30.755 61.511 0.286 5.46 4 102.8 115.7
45 5 1 -2 31.091 62.183 0.289 5.33 4 41.9 18.7
46 1 1 -3 31.094 62.188 0.289 5.33 4 1.6 0.0
47 3 1 2 31.151 62.302 0.289 5.31 4 32.6 11.4
48 1 5 -1 32.138 64.275 0.297 4.96 4 41.5 17.2
49 2 4 -2 32.171 64.342 0.298 4.95 4 19.4 3.7
50 0 4 2 32.186 64.371 0.298 4.94 4 78.9 61.8
51 3 1 -3 32.226 64.453 0.298 4.93 4 77.3 59.0
52 2 2 -3 33.013 66.027 0.305 4.68 4 138.7 180.5
53 4 4 -1 33.206 66.411 0.306 4.62 4 9.4 0.8
54 1 5 1 33.279 66.558 0.307 4.6 4 15.8 2.3
55 5 3 -1 33.284 66.568 0.307 4.6 4 132.5 162.0
56 4 4 0 33.561 67.123 0.309 4.52 4 80.5 58.8
57 5 1 1 33.892 67.785 0.312 4.43 4 12.1 1.3
58 0 2 3 34.154 68.308 0.314 4.36 4 13.1 1.5
59 5 3 0 34.2 68.399 0.314 4.35 4 49.6 21.5
60 1 1 3 34.516 69.031 0.317 4.26 4 3.2 0.1
61 6 0 0 34.698 69.396 0.318 4.22 2 89.5 33.9
62 3 5 0 35.275 70.55 0.323 4.08 4 94.2 72.6
63 3 5 -1 35.479 70.958 0.324 4.03 4 8.7 0.6
64 6 0 -2 35.515 71.03 0.325 4.03 2 120.2 58.3
65 4 0 2 35.585 71.17 0.325 4.01 2 139.4 78.1
66 6 2 -1 35.706 71.412 0.326 3.98 4 61.6 30.3
67 5 3 -2 36.119 72.238 0.33 3.89 4 37.6 11.1
68 1 3 -3 36.122 72.244 0.33 3.89 4 135.9 144.2
69 3 3 2 36.175 72.349 0.33 3.88 4 1.1 0.0
70 4 2 -3 36.302 72.603 0.331 3.86 4 37.2 10.7
71 4 4 -2 36.588 73.175 0.333 3.8 4 19.1 2.8
72 2 4 2 36.629 73.258 0.334 3.79 4 42.0 13.4
73 0 6 0 37.085 74.169 0.337 3.7 2 117.0 50.9
74 6 2 0 37.135 74.27 0.337 3.69 4 20.0 3.0
75 3 3 -3 37.178 74.356 0.338 3.69 4 20.7 3.2
76 1 5 -2 37.198 74.397 0.338 3.68 4 16.2 1.9
77 4 4 1 37.607 75.213 0.341 3.61 4 42.3 13.0
78 5 1 -3 37.704 75.409 0.342 3.59 4 32.0 7.4
79 6 2 -2 37.931 75.862 0.344 3.56 4 46.7 15.6
80 4 2 2 37.999 75.998 0.344 3.54 4 45.5 14.7
81 3 5 1 38.717 77.434 0.35 3.43 4 14.1 1.4
82 5 3 1 38.749 77.497 0.35 3.43 4 167.8 193.6
83 0 6 1 38.888 77.776 0.351 3.41 4 58.7 23.5
84 2 6 0 39.208 78.417 0.353 3.36 4 38.9 10.2
85 3 5 -2 39.307 78.614 0.354 3.35 4 128.7 111.3
86 1 5 2 39.334 78.668 0.354 3.34 4 83.7 47.0
87 1 3 3 39.341 78.682 0.354 3.34 4 20.5 2.8
88 2 2 3 39.556 79.112 0.356 3.31 4 97.2 62.7
89 2 6 -1 39.933 79.866 0.359 3.26 4 21.6 3.0
90 2 4 -3 40.283 80.566 0.361 3.22 4 48.7 15.3
91 7 1 -1 40.297 80.593 0.362 3.22 4 42.5 11.7
92 0 4 3 41.346 82.691 0.369 3.1 4 49.4 15.2
93 7 1 -2 41.927 83.854 0.374 3.05 4 109.3 73.0
94 3 1 3 41.983 83.965 0.374 3.04 4 31.2 6.0
95 5 1 2 42.007 84.013 0.374 3.04 4 40.9 10.2
96 2 6 1 42.03 84.06 0.374 3.04 4 18.4 2.1
97 6 2 1 42.092 84.184 0.375 3.03 4 88.9 48.1
98 7 1 0 42.197 84.394 0.375 3.02 4 56.7 19.5
99 2 0 -4 42.249 84.497 0.376 3.02 2 1.8 0.0
100 5 3 -3 42.409 84.818 0.377 3.0 4 89.7 48.4
101 6 4 -1 42.811 85.621 0.38 2.97 4 11.6 0.8
102 5 5 -1 42.865 85.73 0.38 2.96 4 11.9 0.8
103 3 1 -4 43.333 86.666 0.384 2.93 4 89.8 47.4
104 1 1 -4 43.36 86.719 0.384 2.93 4 59.3 20.7
105 4 4 -3 43.378 86.756 0.384 2.93 4 32.6 6.2
106 6 2 -3 43.635 87.269 0.386 2.91 4 13.9 1.1
107 5 5 0 43.712 87.424 0.386 2.9 4 9.2 0.5
108 2 6 -2 44.169 88.338 0.389 2.87 4 72.1 30.0
109 6 4 0 44.177 88.355 0.39 2.87 4 21.1 2.6
110 0 6 2 44.182 88.365 0.39 2.87 4 102.1 60.1
111 4 0 -4 44.289 88.579 0.39 2.87 2 80.0 18.4
112 0 0 4 44.342 88.685 0.391 2.86 2 118.6 40.4
113 2 2 -4 44.568 89.135 0.392 2.85 4 15.4 1.3
114 6 4 -2 44.947 89.893 0.395 2.83 4 22.1 2.8
115 7 3 -1 44.947 89.895 0.395 2.83 4 51.0 14.8
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 1 1 0 7.944 15.888 6.47188 16.4 1.4 1.4 5.6
2 0 2 0 11.595 23.191 4.4501 66.0 5.7 5.8 5.6
3 0 2 1 15.446 30.892 3.35844 70.4 6.1 6.1 5.6
4 2 2 0 16.046 32.093 3.23594 201.6 17.5 17.5 5.6
5 2 2 -1 17.339 34.678 3.00128 1152.3 100.0 100.0 5.7
6 3 1 0 17.569 35.137 2.9633 350.1 30.4 30.4 5.7
7 3 1 -1 17.9 35.8 2.91019 286.9 24.9 24.9 5.7
8 1 3 -1 20.389 40.778 2.56741 324.8 28.2 28.0 5.7
9 0 0 2 20.455 40.91 2.55946 506.5 44.0 43.7 5.7
10 2 2 1 20.71 41.419 2.52935 576.7 50.0 49.7 5.7
11 4 0 0 22.303 44.605 2.35695 19.4 1.7 1.7 5.7
12 3 1 1 22.692 45.383 2.31862 126.8 11.0 10.9 5.7
13 1 1 2 23.527 47.055 2.24071 118.7 10.3 10.2 5.7
14 0 4 0 23.703 47.406 2.22505 12.6 1.1 1.1 5.7
15 0 2 2 23.775 47.551 2.21867 62.7 5.4 5.4 5.7
16 3 3 0 24.495 48.991 2.15729 72.7 6.3 6.2 5.7
17 3 3 -1 24.749 49.499 2.13654 150.0 13.0 12.8 5.7
18 4 2 -1 25.008 50.017 2.11582 89.4 7.8 7.6 5.7
19 0 4 1 25.997 51.995 2.04061 168.9 14.7 14.4 5.8
20 4 0 -2 26.11 52.219 2.03245 126.2 11.0 10.7 5.8
21 2 0 2 26.16 52.319 2.02883 58.5 5.1 5.0 5.8
22 1 3 -2 26.844 53.689 1.98079 65.4 5.7 5.6 5.8
23 2 4 -1 27.276 54.552 1.95178 12.6 1.1 1.1 5.8
24 3 3 1 28.632 57.265 1.86662 18.4 1.6 1.6 5.8
25 5 1 0 29.006 58.012 1.84462 81.4 7.1 6.9 5.8
26 1 3 2 29.344 58.688 1.82524 21.8 1.9 1.8 5.8
27 2 4 1 29.752 59.503 1.80247 13.5 1.2 1.1 5.8
28 1 5 0 30.755 61.511 1.74914 115.7 10.0 9.7 5.8
29 5 1 -2 31.091 62.183 1.7321 18.8 1.6 1.6 5.8
30 1 5 -1 32.138 64.275 1.68146 17.2 1.5 1.4 5.9
31 0 4 2 32.186 64.371 1.67922 65.5 5.7 5.5 5.9
32 3 1 -3 32.226 64.453 1.67732 59.0 5.1 4.9 5.9
33 2 2 -3 33.013 66.027 1.64171 180.5 15.7 15.1 5.9
34 5 3 -1 33.284 66.568 1.62988 164.3 14.3 13.7 5.9
35 4 4 0 33.561 67.123 1.61797 58.8 5.1 4.9 5.9
36 5 3 0 34.2 68.399 1.59135 21.5 1.9 1.8 5.9
37 6 0 0 34.698 69.396 1.5713 33.9 2.9 2.8 5.9
38 3 5 0 35.275 70.55 1.54884 72.6 6.3 6.0 5.9
39 6 0 -2 35.515 71.03 1.53973 58.3 5.1 4.8 5.9
40 4 0 2 35.585 71.17 1.53711 78.1 6.8 6.5 5.9
41 6 2 -1 35.706 71.412 1.53258 30.3 2.6 2.5 5.9
42 1 3 -3 36.122 72.244 1.5173 155.3 13.5 12.8 5.9
43 2 4 2 36.629 73.258 1.49918 13.4 1.2 1.1 6.0
44 0 6 0 37.085 74.169 1.48337 50.9 4.4 4.2 6.0
45 4 4 1 37.607 75.213 1.46576 13.0 1.1 1.1 6.0
46 6 2 -2 37.931 75.862 1.45509 15.6 1.4 1.3 6.0
47 4 2 2 37.999 75.998 1.45288 14.7 1.3 1.2 6.0
48 5 3 1 38.749 77.497 1.42907 193.6 16.8 15.8 6.0
49 0 6 1 38.888 77.776 1.42475 23.5 2.0 1.9 6.0
50 3 5 -2 39.307 78.614 1.41199 158.3 13.7 12.9 6.0
51 2 2 3 39.556 79.112 1.40455 62.7 5.4 5.1 6.0
52 2 4 -3 40.283 80.566 1.38341 27.0 2.3 2.2 6.1
53 0 4 3 41.346 82.691 1.35401 15.2 1.3 1.2 6.1
54 7 1 -2 41.927 83.854 1.33865 73.0 6.3 5.9 6.1
55 5 1 2 42.007 84.013 1.33658 18.2 1.6 1.5 6.1
56 6 2 1 42.092 84.184 1.33438 48.1 4.2 3.9 6.1
57 7 1 0 42.197 84.394 1.33167 19.5 1.7 1.6 6.1
58 5 3 -3 42.409 84.818 1.32627 48.4 4.2 3.9 6.1
59 3 1 -4 43.333 86.666 1.30342 68.1 5.9 5.4 6.1
60 0 6 2 44.182 88.365 1.2834 92.6 8.0 7.4 6.2
61 4 0 -4 44.289 88.579 1.28094 18.4 1.6 1.5 6.2
62 0 0 4 44.342 88.685 1.27973 40.4 3.5 3.2 6.2
63 7 3 -1 44.947 89.895 1.26612 17.6 1.5 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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