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
14, t-diopside, at 14'K, f-pyroxenes, sf-Ca-Na-pyroxenes, s-aegirine, DN
NaFe'''Si(2)O(6)
Monoclinic C 2/c Z = 4
C2/c
1 .10 .1992
Ref.Str.:
Ballet O., Coey J.M.D., Fillion G., Ghose A.,
Hewat A., Regnard J.R. (1989)
* Phys. Chem. Minerals , 7, 672-677
Reserv:
Acmite.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.68 alpha = 90.0
b = 8.83 beta = 107.3
c = 5.3 gamma = 90.0
Unit cell volume (cub. angs.) = 432.52
Molar volume ( cub.cm/mol.) = 65.13
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.1141 0.0791 0.1387 0.0 O = 1.00
2 0.3592 0.2559 0.301 0.0 O = 1.00
3 0.354 0.0072 0.0113 0.0 O = 1.00
4 0.289 0.0918 0.2377 0.0 Si = 0.98, Si = 0.0
5 0.0 0.8991 0.25 0.0 Fe = 0.5 , Fe = 0.0
6 0.0 0.2971 0.25 0.0 Na = 0.49, Na = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.1141 0.0791 0.1387
2 2 0.3592 0.2559 0.301
3 3 0.354 0.0072 0.0113
4 4 0.289 0.0918 0.2377
5 5 0.0 0.8991 0.25
6 6 0.0 0.2971 0.25
7 1 0.8859 0.9209 0.8613
8 2 0.6408 0.7441 0.699
9 3 0.646 0.9928 0.9887
10 4 0.711 0.9082 0.7623
11 5 0.0 0.1009 0.75
12 6 0.0 0.7029 0.75
13 1 0.1141 0.9209 0.6387
14 2 0.3592 0.7441 0.801
15 3 0.354 0.9928 0.5113
16 4 0.289 0.9082 0.7377
17 1 0.8859 0.0791 0.3613
18 2 0.6408 0.2559 0.199
19 3 0.646 0.0072 0.4887
20 4 0.711 0.0918 0.2623
21 1 0.6141 0.4209 0.6387
22 2 0.8592 0.2441 0.801
23 3 0.854 0.4928 0.5113
24 4 0.789 0.4082 0.7377
25 5 0.5 0.6009 0.75
26 6 0.5 0.2029 0.75
27 1 0.3859 0.5791 0.3613
28 2 0.1408 0.7559 0.199
29 3 0.146 0.5072 0.4887
30 4 0.211 0.5918 0.2623
31 5 0.5 0.3991 0.25
32 6 0.5 0.7971 0.25
33 1 0.6141 0.5791 0.1387
34 2 0.8592 0.7559 0.301
35 3 0.854 0.5072 0.0113
36 4 0.789 0.5918 0.2377
37 1 0.3859 0.4209 0.8613
38 2 0.1408 0.2441 0.699
39 3 0.146 0.4928 0.9887
40 4 0.211 0.4082 0.7623
X-ray density (g/cm cub.) = 2.92
MU (1/cm) = 135.558 Mass attenuation coefficient (cm**2/g) = 46.478
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 O 3.264 11
2.7554 2
2.6804 3
2.6572 1
2.9956 1
2.9956 1
2.6732 3
2.7967 1
2.9644 2
2.8748 2
3.2483 2
2.8246 2
2 O 3.264 10
2.7554 1
2.6714 3
2.5837 3
2.9324 2
2.9644 1
2.8748 1
3.2483 1
2.8246 1
3.2632 2
3.0566 3
3 O 3.264 9
2.6804 1
2.6714 2
2.8673 3
2.6732 1
2.5837 2
2.653 3
2.653 3
3.184 3
3.0566 2
4 Si ,Si 2.1 4
1.6205 1
1.5932 2
1.6861 3
1.6493 3
5 Fe ,Fe 2.592 6
2.117 1
2.0366 1
2.0366 1
2.117 1
1.9361 2
1.9361 2
6 Na ,Na 2.808 6
2.3792 1
2.3792 1
2.4105 2
2.4446 3
2.4446 3
2.4105 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 8.054 16.107 0.078 98.95 4 17.7 66.6
2 2 0 0 11.161 22.322 0.108 50.49 2 35.4 67.8
3 1 1 -1 11.639 23.277 0.113 46.26 4 43.5 187.3
4 0 2 0 11.689 23.378 0.113 45.84 2 66.3 215.3
5 1 1 1 14.305 28.609 0.138 29.93 4 34.7 77.0
6 0 2 1 15.597 31.194 0.15 24.87 4 55.6 164.6
7 2 2 0 16.272 32.544 0.157 22.7 4 30.9 46.2
8 2 2 -1 17.398 34.796 0.167 19.63 4 128.4 691.8
9 3 1 0 17.909 35.818 0.172 18.42 4 93.8 346.7
10 3 1 -1 17.98 35.959 0.173 18.26 4 48.5 91.7
11 1 3 0 18.598 37.197 0.178 16.95 4 26.6 25.7
12 2 0 -2 20.422 40.843 0.195 13.78 2 64.1 60.5
13 1 3 -1 20.512 41.025 0.196 13.64 4 54.1 85.5
14 1 1 -2 20.641 41.281 0.197 13.46 4 4.1 0.5
15 0 0 2 20.703 41.406 0.198 13.37 2 130.8 244.6
16 2 2 1 21.143 42.287 0.202 12.75 4 86.8 205.3
17 1 3 1 22.231 44.461 0.211 11.39 4 25.0 15.2
18 4 0 0 22.776 45.551 0.216 10.79 2 22.1 5.6
19 3 1 1 23.29 46.58 0.221 10.25 4 49.0 52.7
20 3 1 -2 23.46 46.92 0.223 10.09 4 2.4 0.1
21 2 2 -2 23.796 47.591 0.226 9.77 4 0.6 0.0
22 0 4 0 23.903 47.806 0.227 9.67 2 8.9 0.8
23 1 1 2 23.963 47.926 0.227 9.61 4 79.8 131.0
24 0 2 2 24.045 48.091 0.228 9.54 4 42.6 37.0
25 3 3 0 24.853 49.707 0.235 8.85 4 31.3 18.6
26 3 3 -1 24.908 49.815 0.235 8.8 4 73.7 102.3
27 4 2 -1 25.213 50.425 0.238 8.56 4 42.5 33.1
28 4 2 0 25.908 51.817 0.244 8.05 4 4.0 0.3
29 4 0 -2 26.093 52.186 0.246 7.92 2 75.2 47.9
30 0 4 1 26.236 52.472 0.247 7.82 4 77.7 100.9
31 2 4 0 26.683 53.366 0.251 7.53 4 2.6 0.1
32 2 0 2 26.79 53.579 0.252 7.46 2 45.0 16.1
33 1 3 -2 27.017 54.034 0.254 7.32 4 20.6 6.7
34 2 4 -1 27.453 54.906 0.258 7.05 4 64.4 62.5
35 5 1 -1 28.303 56.605 0.265 6.58 4 49.6 34.6
36 4 2 -2 28.963 57.926 0.271 6.25 4 47.9 30.7
37 3 3 1 29.228 58.455 0.273 6.12 4 19.7 5.1
38 3 3 -2 29.373 58.746 0.274 6.05 4 41.4 22.2
39 2 2 2 29.614 59.228 0.276 5.94 4 18.5 4.3
40 5 1 0 29.63 59.26 0.276 5.94 4 52.8 35.4
41 1 3 2 29.804 59.609 0.278 5.86 4 23.9 7.2
42 2 4 1 30.214 60.428 0.281 5.68 4 33.5 13.6
43 4 2 1 30.843 61.687 0.287 5.43 4 15.2 2.7
44 1 5 0 31.041 62.082 0.288 5.35 4 68.8 54.1
45 5 1 -2 31.155 62.311 0.289 5.31 4 21.7 5.3
46 1 1 -3 31.326 62.653 0.291 5.24 4 27.9 8.8
47 3 1 2 31.986 63.971 0.296 5.01 4 45.0 21.7
48 3 1 -3 32.215 64.43 0.298 4.93 4 44.7 21.1
49 2 4 -2 32.325 64.65 0.299 4.9 4 13.7 2.0
50 1 5 -1 32.391 64.782 0.299 4.88 4 17.6 3.2
51 0 4 2 32.53 65.059 0.301 4.83 4 73.2 55.3
52 2 2 -3 33.128 66.255 0.305 4.65 4 108.1 116.0
53 4 4 -1 33.497 66.995 0.309 4.54 4 16.5 2.6
54 5 3 -1 33.64 67.28 0.31 4.5 4 107.7 111.4
55 1 5 1 33.667 67.334 0.31 4.49 4 2.2 0.0
56 4 4 0 34.083 68.167 0.313 4.38 4 88.4 73.1
57 0 2 3 34.588 69.176 0.317 4.25 4 3.2 0.1
58 5 3 0 34.849 69.698 0.319 4.18 4 11.6 1.2
59 5 1 1 34.851 69.701 0.319 4.18 4 35.8 11.5
60 1 1 3 35.144 70.288 0.322 4.11 4 35.6 11.1
61 6 0 0 35.499 70.998 0.325 4.03 2 64.6 18.0
62 6 0 -2 35.674 71.347 0.326 3.99 2 77.1 25.3
63 3 5 0 35.719 71.438 0.326 3.98 4 49.4 20.7
64 3 5 -1 35.762 71.525 0.327 3.97 4 23.0 4.5
65 6 2 -1 36.177 72.355 0.33 3.88 4 34.7 10.0
66 5 3 -2 36.256 72.512 0.331 3.87 4 9.2 0.7
67 4 2 -3 36.272 72.545 0.331 3.86 4 8.6 0.6
68 1 3 -3 36.415 72.83 0.332 3.83 4 97.8 78.3
69 4 0 2 36.645 73.291 0.334 3.79 2 87.2 30.8
70 4 4 -2 36.728 73.457 0.334 3.77 4 25.4 5.2
71 3 3 2 37.03 74.059 0.337 3.71 4 27.6 6.0
72 3 3 -3 37.244 74.489 0.338 3.67 4 25.0 4.9
73 2 4 2 37.306 74.612 0.339 3.66 4 22.1 3.8
74 0 6 0 37.43 74.859 0.34 3.64 2 108.7 46.0
75 1 5 -2 37.496 74.993 0.34 3.63 4 5.7 0.3
76 5 1 -3 37.644 75.287 0.341 3.6 4 47.4 17.3
77 6 2 0 37.953 75.906 0.344 3.55 4 5.4 0.2
78 6 2 -2 38.123 76.247 0.345 3.52 4 36.2 9.9
79 4 4 1 38.41 76.819 0.347 3.48 4 5.3 0.2
80 4 2 2 39.073 78.146 0.352 3.38 4 69.5 34.9
81 0 6 1 39.27 78.539 0.354 3.35 4 13.9 1.4
82 3 5 1 39.383 78.767 0.355 3.34 4 34.7 8.6
83 3 5 -2 39.51 79.02 0.356 3.32 4 97.7 67.7
84 2 6 0 39.633 79.266 0.357 3.3 4 23.7 4.0
85 5 3 1 39.736 79.471 0.357 3.29 4 134.9 128.0
86 1 5 2 39.887 79.773 0.358 3.27 4 29.2 6.0
87 1 3 3 40.016 80.032 0.359 3.25 4 6.7 0.3
88 2 6 -1 40.267 80.534 0.361 3.22 4 29.9 6.2
89 2 2 3 40.441 80.882 0.363 3.2 4 68.3 32.0
90 2 4 -3 40.501 81.003 0.363 3.19 4 69.5 33.0
91 7 1 -1 40.933 81.865 0.366 3.15 4 9.8 0.6
92 0 4 3 41.865 83.729 0.373 3.05 4 25.6 4.3
93 7 1 -2 42.232 84.464 0.376 3.02 4 114.7 84.8
94 5 3 -3 42.424 84.848 0.377 3.0 4 57.8 21.4
95 2 0 -4 42.475 84.95 0.377 3.0 2 51.5 8.5
96 2 6 1 42.618 85.235 0.378 2.98 4 18.9 2.3
97 3 1 3 43.127 86.254 0.382 2.94 4 23.5 3.5
98 7 1 0 43.236 86.471 0.383 2.94 4 50.1 15.8
99 6 2 1 43.311 86.622 0.383 2.93 4 60.3 22.8
100 5 5 -1 43.341 86.683 0.384 2.93 4 13.9 1.2
101 5 1 2 43.346 86.692 0.384 2.93 4 43.1 11.6
102 6 4 -1 43.371 86.741 0.384 2.93 4 0.3 0.0
103 3 1 -4 43.417 86.834 0.384 2.92 4 90.9 51.6
104 4 4 -3 43.461 86.922 0.385 2.92 4 17.2 1.8
105 6 2 -3 43.642 87.284 0.386 2.91 4 6.0 0.2
106 1 1 -4 43.788 87.576 0.387 2.9 4 35.9 8.0
107 4 0 -4 44.255 88.509 0.39 2.87 2 60.6 11.3
108 5 5 0 44.467 88.934 0.392 2.86 4 32.5 6.5
109 2 6 -2 44.493 88.986 0.392 2.86 4 74.0 33.4
110 0 6 2 44.678 89.357 0.393 2.84 4 119.9 87.5
111 2 2 -4 44.83 89.66 0.394 2.84 4 11.4 0.8
112 0 0 4 44.995 89.991 0.395 2.83 2 100.1 30.3
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 8.054 16.107 6.38446 66.6 9.6 9.8 5.6
2 2 0 0 11.161 22.322 4.62104 67.8 9.8 9.9 5.6
3 1 1 -1 11.639 23.277 4.43376 187.3 27.1 27.3 5.6
4 0 2 0 11.689 23.378 4.415 215.3 31.1 31.4 5.6
5 1 1 1 14.305 28.609 3.62016 77.0 11.1 11.2 5.6
6 0 2 1 15.597 31.194 3.32676 164.6 23.8 23.9 5.6
7 2 2 0 16.272 32.544 3.19223 46.2 6.7 6.7 5.6
8 2 2 -1 17.398 34.796 2.9914 691.8 100.0 100.0 5.7
9 3 1 0 17.909 35.818 2.90875 346.7 50.1 50.1 5.7
10 3 1 -1 17.98 35.959 2.89771 91.7 13.3 13.2 5.7
11 1 3 0 18.598 37.197 2.80454 25.7 3.7 3.7 5.7
12 2 0 -2 20.422 40.843 2.56348 60.5 8.8 8.7 5.7
13 1 3 -1 20.512 41.025 2.5526 85.5 12.4 12.3 5.7
14 0 0 2 20.703 41.406 2.53012 244.6 35.4 35.1 5.7
15 2 2 1 21.143 42.287 2.47978 205.3 29.7 29.5 5.7
16 1 3 1 22.231 44.461 2.3642 15.2 2.2 2.2 5.7
17 3 1 1 23.29 46.58 2.26225 52.7 7.6 7.5 5.7
18 1 1 2 23.963 47.926 2.20229 131.0 18.9 18.7 5.7
19 0 2 2 24.045 48.091 2.1952 37.0 5.3 5.3 5.7
20 3 3 0 24.853 49.707 2.12815 18.6 2.7 2.6 5.7
21 3 3 -1 24.908 49.815 2.12382 102.3 14.8 14.6 5.7
22 4 2 -1 25.213 50.425 2.09978 33.1 4.8 4.7 5.8
23 4 0 -2 26.093 52.186 2.03366 47.9 6.9 6.8 5.8
24 0 4 1 26.236 52.472 2.02335 100.9 14.6 14.3 5.8
25 2 0 2 26.79 53.579 1.98453 16.1 2.3 2.3 5.8
26 2 4 -1 27.453 54.906 1.94016 62.5 9.0 8.8 5.8
27 5 1 -1 28.303 56.605 1.88653 34.6 5.0 4.9 5.8
28 4 2 -2 28.963 57.926 1.84712 30.7 4.4 4.3 5.8
29 3 3 -2 29.373 58.746 1.82359 22.2 3.2 3.1 5.8
30 5 1 0 29.63 59.26 1.8092 39.7 5.7 5.6 5.8
31 1 3 2 29.804 59.609 1.79958 7.2 1.0 1.0 5.8
32 2 4 1 30.214 60.428 1.77744 13.6 2.0 1.9 5.8
33 1 5 0 31.041 62.082 1.73462 54.1 7.8 7.6 5.8
34 1 1 -3 31.326 62.653 1.7204 8.8 1.3 1.2 5.8
35 3 1 2 31.986 63.971 1.6886 21.7 3.1 3.0 5.9
36 3 1 -3 32.215 64.43 1.67785 21.1 3.1 2.9 5.9
37 0 4 2 32.53 65.059 1.66338 55.3 8.0 7.7 5.9
38 2 2 -3 33.128 66.255 1.63669 116.0 16.8 16.1 5.9
39 5 3 -1 33.64 67.28 1.61462 111.5 16.1 15.5 5.9
40 4 4 0 34.083 68.167 1.59612 73.1 10.6 10.1 5.9
41 5 1 1 34.851 69.701 1.56527 12.7 1.8 1.8 5.9
42 1 1 3 35.144 70.288 1.55386 11.1 1.6 1.5 5.9
43 6 0 0 35.499 70.998 1.54035 18.0 2.6 2.5 5.9
44 6 0 -2 35.674 71.347 1.5338 25.3 3.7 3.5 5.9
45 3 5 0 35.719 71.438 1.53212 20.7 3.0 2.9 5.9
46 6 2 -1 36.177 72.355 1.51529 10.0 1.4 1.4 5.9
47 1 3 -3 36.415 72.83 1.50676 78.3 11.3 10.8 6.0
48 4 0 2 36.645 73.291 1.49861 30.8 4.4 4.2 6.0
49 0 6 0 37.43 74.859 1.47167 46.0 6.6 6.3 6.0
50 5 1 -3 37.644 75.287 1.46453 17.3 2.5 2.4 6.0
51 6 2 -2 38.123 76.247 1.44886 9.9 1.4 1.3 6.0
52 4 2 2 39.073 78.146 1.41909 34.9 5.0 4.7 6.0
53 3 5 1 39.383 78.767 1.40969 8.6 1.2 1.2 6.0
54 3 5 -2 39.51 79.02 1.40592 67.7 9.8 9.2 6.0
55 5 3 1 39.736 79.471 1.39924 128.0 18.5 17.3 6.0
56 2 2 3 40.441 80.882 1.37893 32.0 4.6 4.3 6.1
57 2 4 -3 40.501 81.003 1.37723 33.0 4.8 4.5 6.1
58 7 1 -2 42.232 84.464 1.33078 84.8 12.3 11.4 6.1
59 5 3 -3 42.424 84.848 1.32589 21.4 3.1 2.9 6.1
60 2 0 -4 42.475 84.95 1.32459 8.5 1.2 1.1 6.1
61 7 1 0 43.236 86.471 1.30578 15.8 2.3 2.1 6.1
62 6 2 1 43.311 86.622 1.30396 24.0 3.5 3.2 6.1
63 5 1 2 43.346 86.692 1.30311 11.6 1.7 1.5 6.1
64 3 1 -4 43.417 86.834 1.3014 51.6 7.5 6.9 6.1
65 1 1 -4 43.788 87.576 1.29259 8.0 1.2 1.1 6.2
66 4 0 -4 44.255 88.509 1.28174 11.3 1.6 1.5 6.2
67 2 6 -2 44.493 88.986 1.2763 39.9 5.8 5.3 6.2
68 0 6 2 44.678 89.357 1.27212 87.5 12.6 11.6 6.2
69 0 0 4 44.995 89.991 1.26506 30.3 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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