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
12, t-diopside, at 600'C, f-pyroxenes, sf-Ca-Na-pyroxenes, s-aegirine
NaFe'''Si(2)O(6)
Monoclinic C 2/c Z = 4
R =0.032 NR =724
18 .6 .1990
Ref.Str.:
M.Cameron, S.Sueno, C.T.Prewitt (1973)
* Amer. Mineral., 58, 594-618
Reserv:
Acmite.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.699 alpha = 90.0
b = 8.855 beta = 107.32
c = 5.307 gamma = 90.0
Unit cell volume (cub. angs.) = 435.12
Molar volume ( cub.cm/mol.) = 65.52
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.1142 0.0775 0.1364 1.2 O = 1.00
2 0.3587 0.2537 0.2975 1.71 O = 1.00
3 0.3511 0.0074 0.0098 1.5 O = 1.00
4 0.2902 0.0889 0.2332 0.91 Si = 1.00
5 0.0 0.8974 0.25 1.04 Fe = 1.00
6 0.0 0.3001 0.25 2.99 Na = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.1142 0.0775 0.1364
2 2 0.3587 0.2537 0.2975
3 3 0.3511 0.0074 0.0098
4 4 0.2902 0.0889 0.2332
5 5 0.0 0.8974 0.25
6 6 0.0 0.3001 0.25
7 1 0.8858 0.9225 0.8636
8 2 0.6413 0.7463 0.7025
9 3 0.6489 0.9926 0.9902
10 4 0.7098 0.9111 0.7668
11 5 0.0 0.1026 0.75
12 6 0.0 0.6999 0.75
13 1 0.1142 0.9225 0.6364
14 2 0.3587 0.7463 0.7975
15 3 0.3511 0.9926 0.5098
16 4 0.2902 0.9111 0.7332
17 1 0.8858 0.0775 0.3636
18 2 0.6413 0.2537 0.2025
19 3 0.6489 0.0074 0.4902
20 4 0.7098 0.0889 0.2668
21 1 0.6142 0.4225 0.6364
22 2 0.8587 0.2463 0.7975
23 3 0.8511 0.4926 0.5098
24 4 0.7902 0.4111 0.7332
25 5 0.5 0.6026 0.75
26 6 0.5 0.1999 0.75
27 1 0.3858 0.5775 0.3636
28 2 0.1413 0.7537 0.2025
29 3 0.1489 0.5074 0.4902
30 4 0.2098 0.5889 0.2668
31 5 0.5 0.3974 0.25
32 6 0.5 0.8001 0.25
33 1 0.6142 0.5775 0.1364
34 2 0.8587 0.7537 0.2975
35 3 0.8511 0.5074 0.0098
36 4 0.7902 0.5889 0.2332
37 1 0.3858 0.4225 0.8636
38 2 0.1413 0.2463 0.7025
39 3 0.1489 0.4926 0.9902
40 4 0.2098 0.4111 0.7668
X-ray density (g/cm cub.) = 3.53
MU (1/cm) = 167.362 Mass attenuation coefficient (cm**2/g) = 47.477
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 O 3.264 10
2.7535 2
2.6524 3
2.6415 1
2.9875 1
2.9875 1
2.6571 3
2.8199 1
2.9927 2
2.8911 2
2.8224 2
2 O 3.264 9
2.7535 1
2.6507 3
2.5826 3
2.9308 2
2.9927 1
2.8911 1
2.8224 1
3.2337 2
3.0495 3
3 O 3.264 9
2.6524 1
2.6507 2
2.924 3
2.6571 1
2.5826 2
2.6567 3
2.6567 3
3.2339 3
3.0495 2
4 Si 2.1 4
1.6328 1
1.5976 2
1.6408 3
1.6476 3
5 Fe 2.592 6
2.1287 1
2.032 1
2.032 1
2.1287 1
1.9408 2
1.9408 2
6 Na 2.808 6
2.4235 1
2.4235 1
2.4315 2
2.4462 3
2.4462 3
2.4315 2
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 8.034 16.069 0.078 99.43 4 49.2 508.9
2 2 0 0 11.14 22.28 0.108 50.68 2 26.8 38.5
3 1 1 -1 11.617 23.234 0.113 46.44 4 56.7 314.9
4 0 2 0 11.655 23.311 0.113 46.12 2 67.7 223.4
5 1 1 1 14.282 28.564 0.138 30.03 4 42.9 116.8
6 0 2 1 15.563 31.126 0.15 24.99 4 3.2 0.6
7 2 2 0 16.233 32.465 0.156 22.82 4 36.1 62.8
8 2 2 -1 17.357 34.715 0.167 19.73 4 174.2 1265.1
9 3 1 0 17.873 35.746 0.172 18.5 4 122.1 583.2
10 3 1 -1 17.942 35.884 0.172 18.35 4 37.3 54.0
11 1 3 0 18.546 37.091 0.178 17.06 4 26.2 24.7
12 2 0 -2 20.39 40.78 0.195 13.83 2 4.2 0.3
13 1 3 -1 20.459 40.918 0.195 13.72 4 99.5 287.1
14 1 1 -2 20.61 41.219 0.197 13.5 4 24.4 17.0
15 0 0 2 20.677 41.354 0.197 13.4 2 179.4 455.7
16 2 2 1 21.102 42.204 0.201 12.81 4 130.1 458.3
17 1 3 1 22.177 44.355 0.211 11.45 4 18.9 8.6
18 4 0 0 22.731 45.462 0.216 10.83 2 32.6 12.1
19 3 1 1 23.25 46.5 0.221 10.29 4 36.0 28.3
20 3 1 -2 23.417 46.834 0.222 10.13 4 29.0 18.0
21 2 2 -2 23.75 47.499 0.225 9.81 4 3.3 0.2
22 0 4 0 23.831 47.663 0.226 9.73 2 35.1 12.7
23 1 1 2 23.93 47.859 0.227 9.64 4 100.4 205.2
24 0 2 2 24.004 48.009 0.227 9.58 4 37.7 28.8
25 3 3 0 24.791 49.582 0.234 8.9 4 26.1 12.8
26 3 3 -1 24.844 49.688 0.235 8.86 4 103.6 200.7
27 4 2 -1 25.154 50.309 0.238 8.61 4 85.2 132.0
28 4 2 0 25.851 51.702 0.244 8.09 4 2.5 0.1
29 4 0 -2 26.042 52.085 0.245 7.95 2 111.7 104.8
30 0 4 1 26.164 52.327 0.246 7.87 4 69.1 79.4
31 2 4 0 26.607 53.213 0.25 7.58 4 33.3 17.7
32 2 0 2 26.753 53.505 0.252 7.48 2 84.6 56.5
33 1 3 -2 26.959 53.918 0.253 7.35 4 13.6 2.9
34 2 4 -1 27.376 54.752 0.257 7.1 4 68.5 70.4
35 5 1 -1 28.241 56.482 0.265 6.62 4 56.5 44.6
36 4 2 -2 28.9 57.8 0.27 6.28 4 42.4 23.9
37 3 3 1 29.163 58.325 0.272 6.15 4 52.5 35.8
38 3 3 -2 29.305 58.61 0.274 6.09 4 41.7 22.3
39 2 2 2 29.564 59.128 0.276 5.97 4 15.5 3.0
40 5 1 0 29.568 59.136 0.276 5.96 4 31.6 12.6
41 1 3 2 29.745 59.489 0.277 5.89 4 17.9 4.0
42 2 4 1 30.136 60.272 0.281 5.72 4 41.5 20.8
43 4 2 1 30.782 61.564 0.286 5.45 4 50.5 29.4
44 1 5 0 30.945 61.89 0.287 5.39 4 103.1 121.0
45 5 1 -2 31.089 62.177 0.289 5.33 4 2.0 0.0
46 1 1 -3 31.28 62.561 0.29 5.26 4 40.7 18.5
47 3 1 2 31.935 63.87 0.296 5.03 4 63.0 42.2
48 3 1 -3 32.16 64.319 0.298 4.95 4 32.2 10.8
49 2 4 -2 32.243 64.487 0.298 4.92 4 15.2 2.4
50 1 5 -1 32.294 64.587 0.299 4.91 4 15.8 2.6
51 0 4 2 32.452 64.904 0.3 4.86 4 88.0 79.5
52 2 2 -3 33.069 66.139 0.305 4.66 4 129.5 165.3
53 4 4 -1 33.405 66.811 0.308 4.56 4 20.8 4.2
54 5 3 -1 33.555 67.111 0.309 4.52 4 132.5 167.7
55 1 5 1 33.569 67.138 0.309 4.52 4 2.8 0.1
56 4 4 0 33.992 67.984 0.313 4.4 4 99.6 92.3
57 0 2 3 34.532 69.064 0.317 4.26 4 31.1 8.7
58 5 3 0 34.764 69.529 0.319 4.2 4 0.3 0.0
59 5 1 1 34.784 69.567 0.319 4.2 4 44.3 17.4
60 1 1 3 35.094 70.187 0.321 4.12 4 39.0 13.2
61 6 0 0 35.423 70.847 0.324 4.05 2 97.6 40.7
62 6 0 -2 35.594 71.188 0.325 4.01 2 109.4 50.6
63 3 5 0 35.612 71.225 0.326 4.0 4 81.1 55.7
64 3 5 -1 35.655 71.31 0.326 3.99 4 26.0 5.7
65 6 2 -1 36.091 72.182 0.329 3.9 4 58.5 28.2
66 5 3 -2 36.167 72.333 0.33 3.88 4 3.5 0.1
67 4 2 -3 36.199 72.397 0.33 3.88 4 44.5 16.2
68 1 3 -3 36.345 72.689 0.331 3.85 4 120.9 118.8
69 4 0 2 36.585 73.169 0.333 3.8 2 115.6 53.6
70 4 4 -2 36.631 73.262 0.334 3.79 4 44.5 15.9
71 3 3 2 36.955 73.91 0.336 3.73 4 27.1 5.8
72 3 3 -3 37.165 74.33 0.338 3.69 4 44.5 15.4
73 2 4 2 37.22 74.44 0.338 3.68 4 4.1 0.1
74 0 6 0 37.306 74.612 0.339 3.66 2 115.5 51.6
75 1 5 -2 37.393 74.786 0.339 3.65 4 27.0 5.6
76 5 1 -3 37.566 75.132 0.341 3.62 4 50.7 19.7
77 6 2 0 37.866 75.731 0.343 3.57 4 0.7 0.0
78 6 2 -2 38.032 76.064 0.344 3.54 4 25.3 4.8
79 4 4 1 38.313 76.627 0.347 3.49 4 2.2 0.0
80 4 2 2 39.0 78.0 0.352 3.39 4 62.1 27.6
81 0 6 1 39.143 78.287 0.353 3.37 4 9.3 0.6
82 3 5 1 39.273 78.546 0.354 3.35 4 35.5 8.9
83 3 5 -2 39.396 78.793 0.355 3.33 4 119.7 100.9
84 2 6 0 39.503 79.006 0.356 3.32 4 7.2 0.4
85 5 3 1 39.645 79.289 0.357 3.3 4 146.0 148.6
86 1 5 2 39.78 79.561 0.358 3.28 4 62.7 27.3
87 1 3 3 39.94 79.881 0.359 3.26 4 32.1 7.1
88 2 6 -1 40.136 80.271 0.36 3.24 4 32.8 7.4
89 2 2 3 40.373 80.746 0.362 3.21 4 91.0 56.2
90 2 4 -3 40.407 80.814 0.362 3.21 4 65.9 29.4
91 7 1 -1 40.835 81.669 0.366 3.16 4 0.6 0.0
92 0 4 3 41.772 83.544 0.372 3.06 4 16.6 1.8
93 7 1 -2 42.129 84.259 0.375 3.03 4 115.0 84.5
94 5 3 -3 42.322 84.645 0.376 3.01 4 80.3 41.0
95 2 0 -4 42.407 84.813 0.377 3.0 2 5.9 0.1
96 2 6 1 42.483 84.966 0.378 3.0 4 26.5 4.4
97 3 1 3 43.057 86.113 0.382 2.95 4 9.5 0.6
98 7 1 0 43.135 86.27 0.382 2.94 4 64.3 25.7
99 5 5 -1 43.21 86.42 0.383 2.94 4 14.6 1.3
100 6 2 1 43.215 86.43 0.383 2.94 4 78.1 37.9
101 6 4 -1 43.248 86.497 0.383 2.94 4 4.9 0.2
102 5 1 2 43.265 86.529 0.383 2.93 4 17.2 1.8
103 3 1 -4 43.34 86.68 0.384 2.93 4 100.2 62.2
104 4 4 -3 43.351 86.702 0.384 2.93 4 5.5 0.2
105 6 2 -3 43.538 87.077 0.385 2.91 4 26.4 4.3
106 1 1 -4 43.718 87.435 0.386 2.9 4 17.3 1.8
107 4 0 -4 44.172 88.343 0.39 2.87 2 74.6 16.9
108 5 5 0 44.334 88.669 0.391 2.86 4 2.4 0.0
109 2 6 -2 44.353 88.706 0.391 2.86 4 46.5 13.1
110 0 6 2 44.542 89.083 0.392 2.85 4 116.8 82.2
111 2 2 -4 44.749 89.497 0.394 2.84 4 7.6 0.3
112 0 0 4 44.926 89.852 0.395 2.83 2 113.6 38.6
113 6 4 0 44.954 89.909 0.395 2.83 4 5.7 0.2
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 8.034 16.069 6.39956 508.9 40.2 40.8 5.6
2 2 0 0 11.14 22.28 4.62961 38.5 3.0 3.1 5.6
3 1 1 -1 11.617 23.234 4.44187 314.9 24.9 25.1 5.6
4 0 2 0 11.655 23.311 4.4275 223.4 17.7 17.8 5.6
5 1 1 1 14.282 28.564 3.62574 116.8 9.2 9.3 5.6
6 2 2 0 16.233 32.465 3.19978 62.8 5.0 5.0 5.6
7 2 2 -1 17.357 34.715 2.99822 1265.1 100.0 100.0 5.7
8 3 1 0 17.873 35.746 2.91445 583.2 46.1 46.1 5.7
9 3 1 -1 17.942 35.884 2.9036 54.0 4.3 4.3 5.7
10 1 3 0 18.546 37.091 2.81223 24.7 2.0 1.9 5.7
11 1 3 -1 20.459 40.918 2.55897 287.1 22.7 22.6 5.7
12 1 1 -2 20.61 41.219 2.54108 17.0 1.3 1.3 5.7
13 0 0 2 20.677 41.354 2.53318 455.7 36.0 35.8 5.7
14 2 2 1 21.102 42.204 2.48441 458.3 36.2 36.0 5.7
15 3 1 1 23.25 46.5 2.26591 28.3 2.2 2.2 5.7
16 3 1 -2 23.417 46.834 2.25069 18.0 1.4 1.4 5.7
17 0 4 0 23.831 47.663 2.21375 12.7 1.0 1.0 5.7
18 1 1 2 23.93 47.859 2.2052 205.2 16.2 16.0 5.7
19 0 2 2 24.004 48.009 2.19874 28.8 2.3 2.2 5.7
20 3 3 0 24.791 49.582 2.13319 12.8 1.0 1.0 5.7
21 3 3 -1 24.844 49.688 2.12892 200.7 15.9 15.6 5.7
22 4 2 -1 25.154 50.309 2.10432 132.0 10.4 10.3 5.8
23 4 0 -2 26.042 52.085 2.03734 104.8 8.3 8.1 5.8
24 0 4 1 26.164 52.327 2.02855 79.4 6.3 6.2 5.8
25 2 4 0 26.607 53.213 1.99717 17.7 1.4 1.4 5.8
26 2 0 2 26.753 53.505 1.98708 56.5 4.5 4.4 5.8
27 2 4 -1 27.376 54.752 1.9452 70.4 5.6 5.4 5.8
28 5 1 -1 28.241 56.482 1.89032 44.6 3.5 3.4 5.8
29 4 2 -2 28.9 57.8 1.85079 23.9 1.9 1.8 5.8
30 3 3 1 29.163 58.325 1.83558 35.8 2.8 2.8 5.8
31 3 3 -2 29.305 58.61 1.82746 22.3 1.8 1.7 5.8
32 5 1 0 29.568 59.136 1.81263 15.6 1.2 1.2 5.8
33 2 4 1 30.136 60.272 1.78159 20.8 1.6 1.6 5.8
34 4 2 1 30.782 61.564 1.74776 29.4 2.3 2.2 5.8
35 1 5 0 30.945 61.89 1.73947 121.0 9.6 9.3 5.8
36 1 1 -3 31.28 62.561 1.72268 18.5 1.5 1.4 5.8
37 3 1 2 31.935 63.87 1.69098 42.2 3.3 3.2 5.9
38 0 4 2 32.452 64.904 1.66692 79.5 6.3 6.1 5.9
39 2 2 -3 33.069 66.139 1.63925 165.3 13.1 12.6 5.9
40 5 3 -1 33.555 67.111 1.61822 167.7 13.3 12.7 5.9
41 4 4 0 33.992 67.984 1.59989 92.3 7.3 7.0 5.9
42 5 1 1 34.784 69.567 1.56791 17.4 1.4 1.3 5.9
43 1 1 3 35.094 70.187 1.55582 13.2 1.0 1.0 5.9
44 6 0 0 35.423 70.847 1.5432 40.7 3.2 3.1 5.9
45 3 5 0 35.612 71.225 1.53608 106.3 8.4 8.0 5.9
46 6 2 -1 36.091 72.182 1.51842 28.2 2.2 2.1 5.9
47 4 2 -3 36.199 72.397 1.51453 16.2 1.3 1.2 5.9
48 1 3 -3 36.345 72.689 1.50928 118.8 9.4 8.9 6.0
49 4 0 2 36.585 73.169 1.50075 53.6 4.2 4.0 6.0
50 4 4 -2 36.631 73.262 1.49911 15.9 1.3 1.2 6.0
51 3 3 -3 37.165 74.33 1.48062 15.4 1.2 1.2 6.0
52 0 6 0 37.306 74.612 1.47583 51.6 4.1 3.9 6.0
53 5 1 -3 37.566 75.132 1.46711 19.7 1.6 1.5 6.0
54 4 2 2 39.0 78.0 1.42132 27.6 2.2 2.1 6.0
55 3 5 -2 39.396 78.793 1.4093 100.9 8.0 7.5 6.0
56 5 3 1 39.645 79.289 1.40192 148.6 11.7 11.0 6.0
57 1 5 2 39.78 79.561 1.39793 27.3 2.2 2.0 6.0
58 2 2 3 40.373 80.746 1.38085 56.2 4.4 4.1 6.1
59 2 4 -3 40.407 80.814 1.37989 29.4 2.3 2.2 6.1
60 7 1 -2 42.129 84.259 1.33341 84.5 6.7 6.2 6.1
61 5 3 -3 42.322 84.645 1.32847 41.0 3.2 3.0 6.1
62 7 1 0 43.135 86.27 1.30823 25.7 2.0 1.9 6.1
63 6 2 1 43.215 86.43 1.30629 39.2 3.1 2.9 6.1
64 3 1 -4 43.34 86.68 1.30326 62.3 4.9 4.5 6.1
65 4 0 -4 44.172 88.343 1.28365 16.9 1.3 1.2 6.2
66 2 6 -2 44.353 88.706 1.27949 13.1 1.0 0.9 6.2
67 0 6 2 44.542 89.083 1.2752 82.2 6.5 5.9 6.2
68 0 0 4 44.926 89.852 1.26659 38.8 3.1 2.8 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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