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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AEGIRINE
2, t-diopside, syn, f-pyroxenes, sf-Ca-Na-pyroxenes, s-aegirine
[Ca(0.75)Na(0.25)][Fe''(0.78)Fe'''(0.22)]Si(2)O(6)
Monoclinic C 2/c Z = 4
C2/c
14 .5 .1901
Ref.Str.:
G.J. Redhammer et al. (2000)
* Eur. J. Mineral., 12, 105-120
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.7951 alpha = 90.0
b = 8.9698 beta = 105.52
c = 5.2634 gamma = 90.0
Unit cell volume (cub. angs.) = 445.57
Molar volume ( cub.cm/mol.) = 67.1
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.9042 0.25 0.44 Fe = 1.00
2 0.0 0.2977 0.25 0.66 Ca = 0.75, Na = 0.25
3 0.2906 0.0896 0.2395 0.39 Si = 1.00
4 0.1162 0.0937 0.158 0.58 O = 1.00
5 0.3624 0.2491 0.3109 0.77 O = 1.00
6 0.3423 0.0192 0.994 0.65 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.9042 0.25
2 2 0.0 0.2977 0.25
3 3 0.2906 0.0896 0.2395
4 4 0.1162 0.0937 0.158
5 5 0.3624 0.2491 0.3109
6 6 0.3423 0.0192 0.994
7 1 0.0 0.0958 0.75
8 2 0.0 0.7023 0.75
9 3 0.7094 0.9104 0.7605
10 4 0.8838 0.9063 0.842
11 5 0.6376 0.7509 0.6891
12 6 0.6577 0.9808 0.006
13 3 0.2906 0.9104 0.7395
14 4 0.1162 0.9063 0.658
15 5 0.3624 0.7509 0.8109
16 6 0.3423 0.9808 0.494
17 3 0.7094 0.0896 0.2605
18 4 0.8838 0.0937 0.342
19 5 0.6376 0.2491 0.1891
20 6 0.6577 0.0192 0.506
21 1 0.5 0.5958 0.75
22 2 0.5 0.2023 0.75
23 3 0.7906 0.4104 0.7395
24 4 0.6162 0.4063 0.658
25 5 0.8624 0.2509 0.8109
26 6 0.8423 0.4808 0.494
27 1 0.5 0.4042 0.25
28 2 0.5 0.7977 0.25
29 3 0.2094 0.5896 0.2605
30 4 0.3838 0.5937 0.342
31 5 0.1376 0.7491 0.1891
32 6 0.1577 0.5192 0.506
33 3 0.7906 0.5896 0.2395
34 4 0.6162 0.5937 0.158
35 5 0.8624 0.7491 0.3109
36 6 0.8423 0.5192 0.994
37 3 0.2094 0.4104 0.7605
38 4 0.3838 0.4063 0.842
39 5 0.1376 0.2509 0.6891
40 6 0.1577 0.4808 0.006
X-ray density (g/cm cub.) = 3.63
MU (1/cm) = 260.341 Mass attenuation coefficient (cm**2/g) = 71.651
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 2.592 6
2.1712 4
2.1446 4
2.1446 4
2.1712 4
2.0214 5
2.0214 5
2 Ca ,Na 2.88 8
2.2745 4
2.2745 4
2.3805 5
2.7919 6
2.6524 6
2.6524 6
2.3805 5
2.7919 6
3 Si 2.1 4
1.6466 4
1.5941 5
1.6356 6
1.6248 6
4 O 3.264 11
2.7143 5
2.6683 6
2.9576 4
3.1227 4
3.1227 4
2.6385 6
2.7018 4
3.0125 5
3.0995 5
3.0875 5
2.8983 5
5 O 3.264 9
2.7143 4
2.6263 6
2.6193 6
2.933 5
3.0125 4
3.0995 4
3.0875 4
2.8983 4
3.0319 6
6 O 3.264 8
2.6683 4
2.6263 5
3.0923 6
2.6385 4
2.6193 5
2.6541 6
2.6541 6
3.0319 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 7.907 15.815 0.077 102.73 4 44.1 403.3
2 2 0 0 10.926 21.853 0.106 52.77 2 45.4 109.7
3 0 2 0 11.504 23.008 0.111 47.39 2 44.2 93.3
4 1 1 -1 11.695 23.39 0.113 45.79 4 26.2 63.1
5 1 1 1 14.055 28.111 0.136 31.08 4 16.9 17.9
6 0 2 1 15.441 30.881 0.149 25.42 4 4.7 1.1
7 2 2 0 15.971 31.941 0.154 23.63 4 55.8 148.5
8 2 2 -1 17.349 34.698 0.167 19.75 4 180.3 1293.0
9 3 1 0 17.536 35.072 0.168 19.29 4 125.2 608.9
10 3 1 -1 17.957 35.914 0.172 18.31 4 56.5 117.9
11 1 3 0 18.289 36.578 0.175 17.59 4 6.3 1.4
12 1 3 -1 20.324 40.648 0.194 13.93 4 120.4 407.1
13 0 0 2 20.655 41.311 0.197 13.43 2 210.9 602.1
14 2 0 -2 20.668 41.335 0.197 13.42 2 9.1 1.1
15 2 2 1 20.679 41.359 0.197 13.4 4 148.1 591.8
16 1 1 -2 20.745 41.49 0.198 13.31 4 41.2 45.6
17 1 3 1 21.851 43.703 0.208 11.84 4 27.9 18.6
18 4 0 0 22.278 44.555 0.212 11.34 2 54.8 34.3
19 3 1 1 22.685 45.369 0.216 10.88 4 52.6 60.6
20 0 4 0 23.508 47.016 0.223 10.04 2 37.0 13.9
21 1 1 2 23.676 47.351 0.224 9.88 4 90.3 162.2
22 3 1 -2 23.698 47.395 0.225 9.86 4 24.3 11.7
23 0 2 2 23.905 47.81 0.227 9.67 4 42.5 35.2
24 2 2 -2 23.916 47.832 0.227 9.66 4 5.7 0.6
25 3 3 0 24.376 48.751 0.231 9.25 4 53.7 53.7
26 3 3 -1 24.699 49.398 0.234 8.97 4 125.4 284.3
27 4 2 -1 25.015 50.03 0.236 8.72 4 105.2 194.6
28 4 2 0 25.363 50.727 0.239 8.45 4 0.7 0.0
29 0 4 1 25.857 51.714 0.244 8.08 4 69.0 77.5
30 2 4 0 26.207 52.415 0.247 7.84 4 20.8 6.8
31 2 0 2 26.288 52.576 0.248 7.79 2 126.3 125.2
32 4 0 -2 26.318 52.637 0.248 7.77 2 132.6 137.6
33 1 3 -2 26.922 53.845 0.253 7.37 4 44.2 29.0
34 2 4 -1 27.151 54.302 0.255 7.23 4 46.5 31.5
35 5 1 -1 28.032 56.064 0.263 6.73 4 38.0 19.5
36 3 3 1 28.541 57.082 0.267 6.46 4 71.3 66.1
37 5 1 0 28.963 57.927 0.271 6.25 4 43.2 23.5
38 2 2 2 29.06 58.119 0.272 6.2 4 28.4 10.1
39 4 2 -2 29.088 58.176 0.272 6.19 4 33.6 14.1
40 1 3 2 29.388 58.775 0.274 6.05 4 28.0 9.5
41 3 3 -2 29.406 58.813 0.274 6.04 4 13.8 2.3
42 2 4 1 29.604 59.207 0.276 5.95 4 51.7 32.0
43 4 2 1 30.025 60.051 0.28 5.76 4 67.8 53.3
44 1 5 0 30.499 60.998 0.284 5.56 4 131.0 192.3
45 3 1 2 31.235 62.47 0.29 5.28 4 56.7 34.2
46 5 1 -2 31.271 62.543 0.29 5.27 4 4.0 0.2
47 1 1 -3 31.439 62.877 0.292 5.2 4 11.0 1.3
48 1 5 -1 31.931 63.863 0.296 5.03 4 34.9 12.3
49 0 4 2 32.173 64.346 0.298 4.95 4 87.6 76.5
50 2 4 -2 32.182 64.364 0.298 4.94 4 2.2 0.0
51 3 1 -3 32.597 65.194 0.301 4.81 4 43.1 18.0
52 1 5 1 33.063 66.126 0.305 4.67 4 15.3 2.2
53 4 4 -1 33.094 66.189 0.305 4.66 4 13.1 1.6
54 5 3 -1 33.237 66.474 0.306 4.61 4 150.5 210.4
55 2 2 -3 33.335 66.67 0.307 4.59 4 159.3 234.5
56 4 4 0 33.387 66.773 0.308 4.57 4 79.1 57.6
57 5 1 1 33.854 67.708 0.311 4.44 4 29.5 7.8
58 5 3 0 34.083 68.167 0.313 4.38 4 20.7 3.8
59 0 2 3 34.434 68.868 0.316 4.28 4 28.2 6.9
60 6 0 0 34.656 69.312 0.318 4.23 2 128.2 70.0
61 1 1 3 34.801 69.603 0.319 4.19 4 22.6 4.3
62 3 5 0 35.027 70.054 0.321 4.14 4 98.5 80.9
63 3 5 -1 35.287 70.574 0.323 4.08 4 28.3 6.6
64 4 0 2 35.652 71.303 0.326 3.99 2 123.6 61.4
65 6 0 -2 35.694 71.388 0.326 3.99 2 124.8 62.5
66 6 2 -1 35.702 71.405 0.326 3.98 4 72.2 41.8
67 3 3 2 36.178 72.356 0.33 3.88 4 18.2 2.6
68 5 3 -2 36.212 72.423 0.33 3.88 4 25.7 5.2
69 1 3 -3 36.367 72.735 0.331 3.84 4 132.9 136.7
70 2 4 2 36.586 73.172 0.333 3.8 4 12.2 1.1
71 4 4 -2 36.611 73.222 0.333 3.79 4 30.0 6.9
72 4 2 -3 36.636 73.273 0.334 3.79 4 54.9 23.0
73 0 6 0 36.749 73.499 0.334 3.77 2 135.4 69.6
74 6 2 0 37.057 74.113 0.337 3.71 4 0.4 0.0
75 1 5 -2 37.115 74.23 0.337 3.7 4 51.6 19.8
76 4 4 1 37.448 74.896 0.34 3.64 4 17.4 2.2
77 3 3 -3 37.452 74.904 0.34 3.64 4 68.9 34.8
78 4 2 2 38.027 76.054 0.344 3.54 4 45.1 14.5
79 6 2 -2 38.068 76.137 0.345 3.53 4 46.4 15.3
80 5 1 -3 38.072 76.144 0.345 3.53 4 42.4 12.8
81 3 5 1 38.492 76.984 0.348 3.47 4 24.1 4.0
82 0 6 1 38.592 77.184 0.349 3.45 4 29.9 6.2
83 5 3 1 38.639 77.278 0.349 3.44 4 184.8 236.9
84 2 6 0 38.875 77.75 0.351 3.41 4 0.1 0.0
85 1 5 2 39.226 78.452 0.353 3.36 4 98.1 65.1
86 3 5 -2 39.242 78.485 0.354 3.36 4 129.5 113.4
87 1 3 3 39.54 79.081 0.356 3.31 4 50.8 17.3
88 2 6 -1 39.647 79.295 0.357 3.3 4 23.1 3.5
89 2 2 3 39.777 79.555 0.358 3.28 4 94.2 58.7
90 7 1 -1 40.312 80.624 0.362 3.22 4 15.9 1.6
91 2 4 -3 40.473 80.946 0.363 3.2 4 67.9 29.7
92 0 4 3 41.5 83.001 0.37 3.09 4 35.6 7.9
93 2 6 1 41.722 83.444 0.372 3.06 4 15.3 1.4
94 6 2 1 42.011 84.022 0.374 3.04 4 90.8 50.4
95 5 1 2 42.038 84.076 0.374 3.03 4 16.5 1.7
96 7 1 -2 42.087 84.173 0.375 3.03 4 119.6 87.3
97 7 1 0 42.134 84.269 0.375 3.03 4 70.8 30.6
98 3 1 3 42.204 84.408 0.376 3.02 4 25.5 4.0
99 5 5 -1 42.678 85.357 0.379 2.98 4 11.3 0.8
100 5 3 -3 42.695 85.39 0.379 2.98 4 106.3 67.8
101 6 4 -1 42.699 85.398 0.379 2.98 4 5.1 0.2
102 2 0 -4 42.825 85.65 0.38 2.97 2 1.1 0.0
103 5 5 0 43.461 86.922 0.385 2.92 4 19.2 2.2
104 4 4 -3 43.591 87.182 0.385 2.91 4 15.0 1.3
105 1 1 -4 43.903 87.806 0.388 2.89 4 22.7 3.0
106 3 1 -4 43.919 87.838 0.388 2.89 4 91.7 49.0
107 6 2 -3 43.972 87.943 0.388 2.89 4 36.2 7.6
108 0 6 2 43.992 87.984 0.388 2.88 4 134.5 105.2
109 6 4 0 43.995 87.99 0.388 2.88 4 7.9 0.4
110 2 6 -2 44.0 88.0 0.388 2.88 4 44.4 11.4
111 1 7 0 44.784 89.568 0.394 2.84 4 5.0 0.1
112 4 6 -1 44.829 89.658 0.394 2.84 4 15.8 1.4
113 0 0 4 44.869 89.739 0.394 2.83 2 144.0 59.2
114 7 3 -1 44.891 89.782 0.395 2.83 4 16.9 1.6
115 4 0 -4 44.902 89.803 0.395 2.83 2 98.7 27.8
116 4 4 2 44.933 89.865 0.395 2.83 4 53.3 16.2
117 6 4 -2 44.973 89.946 0.395 2.83 4 39.5 8.9
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 7.907 15.815 6.50176 403.3 31.2 31.6 5.6
2 2 0 0 10.926 21.853 4.7189 109.7 8.5 8.6 5.6
3 0 2 0 11.504 23.008 4.4849 93.3 7.2 7.3 5.6
4 1 1 -1 11.695 23.39 4.41277 63.1 4.9 4.9 5.6
5 1 1 1 14.055 28.111 3.68304 17.9 1.4 1.4 5.6
6 2 2 0 15.971 31.941 3.25088 148.5 11.5 11.5 5.6
7 2 2 -1 17.349 34.698 2.99963 1293.0 100.0 100.0 5.7
8 3 1 0 17.536 35.072 2.96864 608.9 47.1 47.1 5.7
9 3 1 -1 17.957 35.914 2.90126 117.9 9.1 9.1 5.7
10 1 3 -1 20.324 40.648 2.57525 407.1 31.5 31.3 5.7
11 0 0 2 20.655 41.311 2.5357 1195.0 92.4 91.8 5.7
12 1 1 -2 20.745 41.49 2.52525 45.6 3.5 3.5 5.7
13 1 3 1 21.851 43.703 2.40318 18.6 1.4 1.4 5.7
14 4 0 0 22.278 44.555 2.35945 34.3 2.7 2.6 5.7
15 3 1 1 22.685 45.369 2.31931 60.6 4.7 4.6 5.7
16 0 4 0 23.508 47.016 2.24245 13.9 1.1 1.1 5.7
17 1 1 2 23.676 47.351 2.22747 174.0 13.5 13.3 5.7
18 0 2 2 23.905 47.81 2.20733 35.9 2.8 2.7 5.7
19 3 3 0 24.376 48.751 2.16725 53.7 4.2 4.1 5.7
20 3 3 -1 24.699 49.398 2.14061 284.3 22.0 21.7 5.7
21 4 2 -1 25.015 50.03 2.11527 194.6 15.0 14.8 5.7
22 0 4 1 25.857 51.714 2.0509 77.5 6.0 5.9 5.8
23 2 0 2 26.288 52.576 2.01962 125.2 9.7 9.5 5.8
24 4 0 -2 26.318 52.637 2.01746 137.6 10.6 10.4 5.8
25 1 3 -2 26.922 53.845 1.97547 29.0 2.2 2.2 5.8
26 2 4 -1 27.151 54.302 1.96008 31.5 2.4 2.4 5.8
27 5 1 -1 28.032 56.064 1.90324 19.5 1.5 1.5 5.8
28 3 3 1 28.541 57.082 1.87208 66.1 5.1 5.0 5.8
29 5 1 0 28.963 57.927 1.84711 23.5 1.8 1.8 5.8
30 4 2 -2 29.088 58.176 1.83988 24.1 1.9 1.8 5.8
31 2 4 1 29.604 59.207 1.81066 32.0 2.5 2.4 5.8
32 4 2 1 30.025 60.051 1.78754 53.3 4.1 4.0 5.8
33 1 5 0 30.499 60.998 1.7624 192.3 14.9 14.4 5.8
34 3 1 2 31.235 62.47 1.72492 34.2 2.6 2.6 5.8
35 0 4 2 32.173 64.346 1.67981 76.6 5.9 5.7 5.9
36 3 1 -3 32.597 65.194 1.66032 18.0 1.4 1.3 5.9
37 5 3 -1 33.237 66.474 1.63191 210.4 16.3 15.6 5.9
38 2 2 -3 33.335 66.67 1.62767 234.5 18.1 17.4 5.9
39 4 4 0 33.387 66.773 1.62544 57.6 4.5 4.3 5.9
40 6 0 0 34.656 69.312 1.57297 70.0 5.4 5.2 5.9
41 3 5 0 35.027 70.054 1.55839 80.9 6.3 6.0 5.9
42 4 0 2 35.652 71.303 1.53462 61.4 4.8 4.5 5.9
43 6 0 -2 35.694 71.388 1.53303 104.3 8.1 7.7 5.9
44 1 3 -3 36.367 72.735 1.50846 136.7 10.6 10.0 6.0
45 4 2 -3 36.636 73.273 1.49892 31.0 2.4 2.3 6.0
46 0 6 0 36.749 73.499 1.49497 69.6 5.4 5.1 6.0
47 1 5 -2 37.115 74.23 1.48232 19.8 1.5 1.5 6.0
48 3 3 -3 37.452 74.904 1.47092 37.0 2.9 2.7 6.0
49 4 2 2 38.027 76.054 1.45197 14.5 1.1 1.1 6.0
50 6 2 -2 38.068 76.137 1.45063 28.1 2.2 2.1 6.0
51 5 3 1 38.639 77.278 1.43248 236.9 18.3 17.2 6.0
52 3 5 -2 39.242 78.485 1.41394 178.5 13.8 13.0 6.0
53 1 3 3 39.54 79.081 1.40501 17.3 1.3 1.3 6.0
54 2 2 3 39.777 79.555 1.39801 58.7 4.5 4.3 6.0
55 2 4 -3 40.473 80.946 1.37802 29.7 2.3 2.1 6.1
56 6 2 1 42.011 84.022 1.33647 52.1 4.0 3.7 6.1
57 7 1 -2 42.087 84.173 1.33451 87.3 6.8 6.3 6.1
58 7 1 0 42.134 84.269 1.33328 30.6 2.4 2.2 6.1
59 5 3 -3 42.695 85.39 1.31908 68.0 5.3 4.9 6.1
60 3 1 -4 43.919 87.838 1.28951 52.0 4.0 3.7 6.2
61 2 6 -2 44.0 88.0 1.28763 124.7 9.6 8.8 6.2
62 0 0 4 44.869 89.739 1.26785 60.8 4.7 4.3 6.2
63 4 0 -4 44.902 89.803 1.26714 27.8 2.2 2.0 6.2
64 4 4 2 44.933 89.865 1.26645 16.2 1.3 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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