Institute of Experimental Mineralogy
Russian Academy of Sciences
-------------------------------------------------
142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
***
*** W W W - X R A Y P O L ***
***********************
AEGIRINE
10, t-diopside, at 24'C, f-pyroxenes, sf-Ca-Na-pyroxenes, s-aegirine
NaFe'''Si(2)O(6)
Monoclinic C 2/c Z = 4
R =0.03 NR =715
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 = 9.658 alpha = 90.0
b = 8.795 beta = 107.42
c = 5.294 gamma = 90.0
Unit cell volume (cub. angs.) = 429.06
Molar volume ( cub.cm/mol.) = 64.61
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.1141 0.0784 0.138 0.39 O = 1.00
2 0.3582 0.2558 0.3001 0.53 O = 1.00
3 0.3518 0.0079 0.0118 0.52 O = 1.00
4 0.2905 0.0894 0.2351 0.29 Si = 1.00
5 0.0 0.8989 0.25 0.37 Fe = 1.00
6 0.0 0.2999 0.25 0.98 Na = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.1141 0.0784 0.138
2 2 0.3582 0.2558 0.3001
3 3 0.3518 0.0079 0.0118
4 4 0.2905 0.0894 0.2351
5 5 0.0 0.8989 0.25
6 6 0.0 0.2999 0.25
7 1 0.8859 0.9216 0.862
8 2 0.6418 0.7442 0.6999
9 3 0.6482 0.9921 0.9882
10 4 0.7095 0.9106 0.7649
11 5 0.0 0.1011 0.75
12 6 0.0 0.7001 0.75
13 1 0.1141 0.9216 0.638
14 2 0.3582 0.7442 0.8001
15 3 0.3518 0.9921 0.5118
16 4 0.2905 0.9106 0.7351
17 1 0.8859 0.0784 0.362
18 2 0.6418 0.2558 0.1999
19 3 0.6482 0.0079 0.4882
20 4 0.7095 0.0894 0.2649
21 1 0.6141 0.4216 0.638
22 2 0.8582 0.2442 0.8001
23 3 0.8518 0.4921 0.5118
24 4 0.7905 0.4106 0.7351
25 5 0.5 0.6011 0.75
26 6 0.5 0.2001 0.75
27 1 0.3859 0.5784 0.362
28 2 0.1418 0.7558 0.1999
29 3 0.1482 0.5079 0.4882
30 4 0.2095 0.5894 0.2649
31 5 0.5 0.3989 0.25
32 6 0.5 0.7999 0.25
33 1 0.6141 0.5784 0.138
34 2 0.8582 0.7558 0.3001
35 3 0.8518 0.5079 0.0118
36 4 0.7905 0.5894 0.2351
37 1 0.3859 0.4216 0.862
38 2 0.1418 0.2442 0.6999
39 3 0.1482 0.4921 0.9882
40 4 0.2095 0.4106 0.7649
X-ray density (g/cm cub.) = 3.57
MU (1/cm) = 169.727 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 11
2.7418 2
2.6494 3
2.6393 1
2.9847 1
2.9847 1
2.6537 3
2.798 1
2.9644 2
2.8595 2
3.2512 2
2.8193 2
2 O 3.264 10
2.7418 1
2.6515 3
2.5846 3
2.9417 2
2.9644 1
2.8595 1
3.2512 1
2.8193 1
3.2401 2
3.0256 3
3 O 3.264 9
2.6494 1
2.6515 2
2.9058 3
2.6537 1
2.5846 2
2.6506 3
2.6506 3
3.1989 3
3.0256 2
4 Si 2.1 4
1.6284 1
1.5978 2
1.6373 3
1.646 3
5 Fe 2.592 6
2.1094 1
2.0293 1
2.0293 1
2.1094 1
1.9358 2
1.9358 2
6 Na 2.808 6
2.3984 1
2.3984 1
2.4156 2
2.43 3
2.43 3
2.4156 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 8.082 16.164 0.079 98.25 4 49.9 532.5
2 2 0 0 11.194 22.388 0.109 50.17 2 27.9 42.5
3 1 1 -1 11.658 23.315 0.113 46.1 4 54.3 295.7
4 0 2 0 11.736 23.472 0.114 45.46 2 68.2 229.4
5 1 1 1 14.348 28.697 0.139 29.74 4 42.9 118.7
6 0 2 1 15.645 31.291 0.151 24.71 4 2.8 0.4
7 2 2 0 16.33 32.661 0.157 22.52 4 34.8 59.2
8 2 2 -1 17.441 34.882 0.168 19.52 4 176.7 1324.7
9 3 1 0 17.966 35.931 0.172 18.29 4 124.2 613.3
10 3 1 -1 18.013 36.025 0.173 18.19 4 40.4 64.6
11 1 3 0 18.673 37.347 0.179 16.81 4 25.4 23.5
12 2 0 -2 20.439 40.878 0.195 13.75 2 4.4 0.3
13 1 3 -1 20.581 41.162 0.197 13.54 4 103.4 314.4
14 1 1 -2 20.671 41.342 0.197 13.41 4 26.5 20.4
15 0 0 2 20.742 41.484 0.198 13.31 2 186.2 501.4
16 2 2 1 21.219 42.438 0.202 12.65 4 133.9 493.1
17 1 3 1 22.314 44.628 0.212 11.3 4 20.8 10.6
18 4 0 0 22.846 45.693 0.217 10.71 2 33.2 12.8
19 3 1 1 23.372 46.744 0.222 10.17 4 40.6 36.5
20 3 1 -2 23.486 46.971 0.223 10.06 4 27.2 16.2
21 2 2 -2 23.837 47.673 0.226 9.73 4 0.8 0.0
22 0 4 0 24.004 48.008 0.227 9.58 2 34.4 12.3
23 1 1 2 24.026 48.052 0.228 9.56 4 104.3 225.8
24 0 2 2 24.105 48.21 0.228 9.48 4 39.7 32.5
25 3 3 0 24.946 49.892 0.236 8.77 4 32.2 19.8
26 3 3 -1 24.982 49.964 0.236 8.74 4 111.0 234.3
27 4 2 -1 25.276 50.552 0.239 8.51 4 88.8 145.9
28 4 2 0 25.996 51.993 0.245 7.99 4 3.4 0.2
29 4 0 -2 26.121 52.243 0.246 7.9 2 119.6 122.8
30 0 4 1 26.339 52.677 0.248 7.75 4 73.2 90.2
31 2 4 0 26.792 53.584 0.252 7.46 4 32.2 16.8
32 2 0 2 26.87 53.741 0.253 7.41 2 91.6 67.5
33 1 3 -2 27.088 54.176 0.255 7.27 4 18.0 5.1
34 2 4 -1 27.552 55.103 0.259 7.0 4 71.3 77.2
35 5 1 -1 28.37 56.741 0.266 6.55 4 57.6 47.1
36 4 2 -2 29.012 58.024 0.271 6.22 4 43.2 25.3
37 3 3 1 29.342 58.683 0.274 6.07 4 57.0 42.9
38 3 3 -2 29.439 58.877 0.275 6.02 4 39.2 20.1
39 2 2 2 29.712 59.423 0.277 5.9 4 18.9 4.6
40 5 1 0 29.727 59.454 0.277 5.89 4 33.0 13.9
41 1 3 2 29.902 59.804 0.279 5.82 4 22.3 6.3
42 2 4 1 30.337 60.675 0.282 5.63 4 42.8 22.4
43 4 2 1 30.96 61.919 0.288 5.38 4 54.7 35.0
44 1 5 0 31.177 62.354 0.289 5.3 4 110.9 141.7
45 5 1 -2 31.203 62.406 0.29 5.29 4 1.8 0.0
46 1 1 -3 31.378 62.755 0.291 5.23 4 37.1 15.6
47 3 1 2 32.096 64.191 0.297 4.97 4 66.8 48.3
48 3 1 -3 32.249 64.498 0.298 4.92 4 36.7 14.4
49 2 4 -2 32.421 64.842 0.3 4.87 4 13.0 1.8
50 1 5 -1 32.524 65.047 0.301 4.83 4 19.3 3.9
51 0 4 2 32.641 65.281 0.302 4.8 4 92.1 88.4
52 2 2 -3 33.181 66.362 0.306 4.63 4 140.3 198.2
53 4 4 -1 33.611 67.223 0.309 4.51 4 23.2 5.3
54 5 3 -1 33.742 67.484 0.31 4.47 4 142.0 195.8
55 1 5 1 33.811 67.623 0.311 4.45 4 1.1 0.0
56 4 4 0 34.218 68.437 0.314 4.34 4 104.7 103.4
57 0 2 3 34.67 69.339 0.318 4.23 4 34.2 10.8
58 5 3 0 34.978 69.956 0.32 4.15 4 5.6 0.3
59 5 1 1 34.982 69.964 0.32 4.15 4 43.9 17.4
60 1 1 3 35.235 70.47 0.323 4.09 4 40.5 14.6
61 6 0 0 35.619 71.238 0.326 4.0 2 109.3 52.0
62 6 0 -2 35.736 71.471 0.326 3.98 2 120.4 62.7
63 3 5 0 35.872 71.744 0.328 3.95 4 91.1 71.1
64 3 5 -1 35.901 71.803 0.328 3.94 4 25.7 5.6
65 6 2 -1 36.281 72.562 0.331 3.86 4 65.2 35.7
66 4 2 -3 36.321 72.643 0.331 3.85 4 48.0 19.3
67 5 3 -2 36.34 72.68 0.331 3.85 4 7.8 0.5
68 1 3 -3 36.502 73.004 0.333 3.82 4 131.8 144.0
69 4 0 2 36.781 73.561 0.335 3.76 2 125.2 64.0
70 4 4 -2 36.83 73.66 0.335 3.75 4 44.9 16.4
71 3 3 2 37.171 74.343 0.338 3.69 4 25.6 5.3
72 3 3 -3 37.315 74.63 0.339 3.66 4 53.2 22.5
73 2 4 2 37.451 74.903 0.34 3.64 4 2.3 0.0
74 0 6 0 37.604 75.209 0.341 3.61 2 125.8 62.1
75 1 5 -2 37.634 75.267 0.341 3.61 4 33.6 8.8
76 5 1 -3 37.686 75.372 0.342 3.6 4 53.5 22.4
77 6 2 0 38.089 76.179 0.345 3.53 4 3.0 0.1
78 6 2 -2 38.203 76.406 0.346 3.51 4 32.1 7.9
79 4 4 1 38.573 77.145 0.349 3.45 4 0.8 0.0
80 4 2 2 39.224 78.449 0.353 3.36 4 67.0 32.8
81 0 6 1 39.448 78.896 0.355 3.33 4 0.9 0.0
82 3 5 1 39.559 79.118 0.356 3.31 4 36.5 9.6
83 3 5 -2 39.643 79.287 0.357 3.3 4 134.3 129.4
84 2 6 0 39.817 79.635 0.358 3.28 4 6.3 0.3
85 5 3 1 39.899 79.798 0.359 3.27 4 162.6 187.8
86 1 5 2 40.048 80.097 0.36 3.25 4 68.1 32.7
87 1 3 3 40.141 80.281 0.36 3.24 4 37.6 9.9
88 2 6 -1 40.444 80.887 0.363 3.2 4 33.1 7.6
89 2 2 3 40.572 81.143 0.364 3.19 4 99.6 68.7
90 2 4 -3 40.608 81.215 0.364 3.18 4 73.1 36.9
91 7 1 -1 41.053 82.105 0.367 3.13 4 1.8 0.0
92 0 4 3 41.998 83.996 0.374 3.04 4 20.3 2.7
93 7 1 -2 42.323 84.647 0.376 3.01 4 126.7 105.0
94 5 3 -3 42.503 85.006 0.378 2.99 4 88.5 51.0
95 2 0 -4 42.537 85.074 0.378 2.99 2 9.0 0.3
96 2 6 1 42.819 85.639 0.38 2.97 4 22.7 3.3
97 3 1 3 43.279 86.557 0.383 2.93 4 14.9 1.4
98 7 1 0 43.395 86.79 0.384 2.92 4 68.6 29.9
99 3 1 -4 43.472 86.945 0.385 2.92 4 108.5 74.7
100 6 2 1 43.49 86.98 0.385 2.92 4 86.7 47.7
101 5 5 -1 43.511 87.021 0.385 2.92 4 17.8 2.0
102 5 1 2 43.523 87.045 0.385 2.92 4 22.1 3.1
103 6 4 -1 43.526 87.051 0.385 2.92 4 3.3 0.1
104 4 4 -3 43.564 87.128 0.385 2.91 4 8.3 0.4
105 6 2 -3 43.712 87.423 0.386 2.9 4 32.1 6.5
106 1 1 -4 43.872 87.743 0.387 2.89 4 18.1 2.1
107 4 0 -4 44.301 88.601 0.39 2.87 2 89.6 25.0
108 5 5 0 44.663 89.326 0.393 2.85 4 5.4 0.2
109 2 6 -2 44.673 89.347 0.393 2.85 4 53.2 17.5
110 0 6 2 44.873 89.745 0.394 2.83 4 131.4 106.4
111 2 2 -4 44.911 89.821 0.395 2.83 4 10.8 0.7
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 8.082 16.164 6.36232 532.5 40.2 40.8 5.6
2 2 0 0 11.194 22.388 4.60752 42.5 3.2 3.2 5.6
3 1 1 -1 11.658 23.315 4.4266 295.7 22.3 22.5 5.6
4 0 2 0 11.736 23.472 4.3975 229.4 17.3 17.5 5.6
5 1 1 1 14.348 28.697 3.60936 118.7 9.0 9.0 5.6
6 2 2 0 16.33 32.661 3.18116 59.2 4.5 4.5 5.6
7 2 2 -1 17.441 34.882 2.9843 1324.7 100.0 100.0 5.7
8 3 1 0 17.966 35.931 2.89991 613.3 46.3 46.3 5.7
9 3 1 -1 18.013 36.025 2.89258 64.6 4.9 4.9 5.7
10 1 3 0 18.673 37.347 2.79369 23.5 1.8 1.8 5.7
11 1 3 -1 20.581 41.162 2.54446 314.4 23.7 23.6 5.7
12 1 1 -2 20.671 41.342 2.53387 20.4 1.5 1.5 5.7
13 0 0 2 20.742 41.484 2.5256 501.4 37.8 37.6 5.7
14 2 2 1 21.219 42.438 2.47131 493.1 37.2 37.0 5.7
15 3 1 1 23.372 46.744 2.25477 36.5 2.8 2.7 5.7
16 3 1 -2 23.486 46.971 2.24446 16.2 1.2 1.2 5.7
17 1 1 2 24.026 48.052 2.19685 238.1 18.0 17.7 5.7
18 0 2 2 24.105 48.21 2.19009 32.5 2.5 2.4 5.7
19 3 3 0 24.946 49.892 2.12077 19.8 1.5 1.5 5.7
20 3 3 -1 24.982 49.964 2.1179 234.3 17.7 17.4 5.7
21 4 2 -1 25.276 50.552 2.09486 145.9 11.0 10.8 5.8
22 4 0 -2 26.121 52.243 2.03159 122.8 9.3 9.1 5.8
23 0 4 1 26.339 52.677 2.01603 90.2 6.8 6.7 5.8
24 2 4 0 26.792 53.584 1.98438 16.8 1.3 1.2 5.8
25 2 0 2 26.87 53.741 1.97901 67.5 5.1 5.0 5.8
26 2 4 -1 27.552 55.103 1.93377 77.2 5.8 5.7 5.8
27 5 1 -1 28.37 56.741 1.88241 47.1 3.6 3.5 5.8
28 4 2 -2 29.012 58.024 1.84429 25.3 1.9 1.9 5.8
29 3 3 1 29.342 58.683 1.82538 42.9 3.2 3.2 5.8
30 3 3 -2 29.439 58.877 1.8199 20.1 1.5 1.5 5.8
31 5 1 0 29.727 59.454 1.80383 18.5 1.4 1.4 5.8
32 2 4 1 30.337 60.675 1.77089 22.4 1.7 1.6 5.8
33 4 2 1 30.96 61.919 1.73873 35.0 2.6 2.6 5.8
34 1 5 0 31.177 62.354 1.7278 141.8 10.7 10.4 5.8
35 1 1 -3 31.378 62.755 1.71788 15.6 1.2 1.1 5.9
36 3 1 2 32.096 64.191 1.68343 48.3 3.6 3.5 5.9
37 3 1 -3 32.249 64.498 1.67628 14.4 1.1 1.0 5.9
38 0 4 2 32.641 65.281 1.65835 88.4 6.7 6.4 5.9
39 2 2 -3 33.181 66.362 1.63435 198.2 15.0 14.4 5.9
40 5 3 -1 33.742 67.484 1.61032 195.8 14.8 14.2 5.9
41 4 4 0 34.218 68.437 1.59058 103.4 7.8 7.5 5.9
42 5 1 1 34.982 69.964 1.56014 17.4 1.3 1.3 5.9
43 1 1 3 35.235 70.47 1.55037 14.6 1.1 1.1 5.9
44 6 0 0 35.619 71.238 1.53584 52.0 3.9 3.7 5.9
45 6 0 -2 35.736 71.471 1.53149 62.7 4.7 4.5 5.9
46 3 5 0 35.872 71.744 1.52644 76.8 5.8 5.5 5.9
47 6 2 -1 36.281 72.562 1.51157 35.7 2.7 2.6 6.0
48 4 2 -3 36.321 72.643 1.51011 19.8 1.5 1.4 6.0
49 1 3 -3 36.502 73.004 1.50367 144.0 10.9 10.3 6.0
50 4 0 2 36.781 73.561 1.49387 64.0 4.8 4.6 6.0
51 4 4 -2 36.83 73.66 1.49215 16.4 1.2 1.2 6.0
52 3 3 -3 37.315 74.63 1.47553 22.5 1.7 1.6 6.0
53 0 6 0 37.604 75.209 1.46583 70.9 5.4 5.1 6.0
54 5 1 -3 37.686 75.372 1.46314 22.4 1.7 1.6 6.0
55 4 2 2 39.224 78.449 1.41448 32.8 2.5 2.3 6.0
56 3 5 -2 39.643 79.287 1.40196 129.4 9.8 9.2 6.0
57 5 3 1 39.899 79.798 1.39446 187.8 14.2 13.3 6.0
58 1 5 2 40.048 80.097 1.39013 32.7 2.5 2.3 6.0
59 2 2 3 40.572 81.143 1.37525 68.7 5.2 4.8 6.1
60 2 4 -3 40.608 81.215 1.37424 36.9 2.8 2.6 6.1
61 7 1 -2 42.323 84.647 1.32844 105.0 7.9 7.3 6.1
62 5 3 -3 42.503 85.006 1.3239 51.0 3.8 3.6 6.1
63 7 1 0 43.395 86.79 1.30193 29.9 2.3 2.1 6.1
64 3 1 -4 43.472 86.945 1.30008 122.4 9.2 8.5 6.1
65 4 0 -4 44.301 88.601 1.28068 25.0 1.9 1.7 6.2
66 2 6 -2 44.673 89.347 1.27223 17.5 1.3 1.2 6.2
67 0 6 2 44.873 89.745 1.26778 106.4 8.0 7.3 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)
|