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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AKERMANITE
9, t-melilite, at 2.78 GPa, g-melilite
Ca(2)MgSi(2)O(7)
Tetragonal P 4(-)2(1)m Z = 2
R =0.035 NR =605
14 .10 .1997
Ref.Str.:
Yang H., Hazen R.M., Downs R.T., Finger L.W. (1997)
* Phys. Chem. Minerals, 24, 7, 510-519
Reserv:
There are U(ij) in the article. D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.7677 alpha = 90.0
b = 7.7677 beta = 90.0
c = 4.9495 gamma = 90.0
Unit cell volume (cub. angs.) = 298.64
Molar volume ( cub.cm/mol.) = 89.94
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.3336 0.1664 0.505 1.15 Ca = 1.00
2 0.0 0.0 0.0 0.81 Mg = 1.00
3 0.1405 0.3595 0.9348 0.66 Si = 1.00
4 0.5 0.0 0.1837 1.4 O = 1.00
5 0.1399 0.3601 0.2844 1.5 O = 1.00
6 0.082 0.1848 0.7799 1.3 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.3336 0.1664 0.505
2 2 0.0 0.0 0.0
3 3 0.1405 0.3595 0.9348
4 4 0.5 0.0 0.1837
5 5 0.1399 0.3601 0.2844
6 6 0.082 0.1848 0.7799
7 1 0.1664 0.6664 0.495
8 1 0.6664 0.8336 0.505
9 1 0.8336 0.3336 0.495
10 3 0.3595 0.8595 0.0652
11 3 0.8595 0.6405 0.9348
12 3 0.6405 0.1405 0.0652
13 4 0.0 0.5 0.8163
14 5 0.3601 0.8601 0.7156
15 5 0.8601 0.6399 0.2844
16 5 0.6399 0.1399 0.7156
17 6 0.1848 0.918 0.2201
18 6 0.918 0.8152 0.7799
19 6 0.8152 0.082 0.2201
20 2 0.5 0.5 0.0
21 6 0.418 0.6848 0.2201
22 6 0.3152 0.418 0.7799
23 6 0.582 0.3152 0.2201
24 6 0.6848 0.582 0.7799
X-ray density (g/cm cub.) = 3.03
MU (1/cm) = 206.956 Mass attenuation coefficient (cm**2/g) = 68.283
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.88 8
2.4229 4
2.3916 5
2.3856 6
2.6057 5
2.6057 5
2.6547 6
2.3856 6
2.6547 6
2 Mg 2.52 4
1.9113 6
1.9113 6
1.9113 6
1.9113 6
3 Si 2.1 4
1.7304 5
1.6235 6
1.6511 4
1.6235 6
4 O 3.264 8
3.0484 5
2.7802 5
3.0484 5
2.7802 5
2.5363 6
2.5363 6
2.5363 6
2.5363 6
5 O 3.264 7
2.841 6
2.8795 6
3.0484 4
2.7802 4
3.0737 5
2.841 6
2.8795 6
6 O 3.264 7
2.8795 5
2.841 5
2.5363 4
3.1112 6
3.1409 6
3.1112 6
2.5617 6
X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 1 0 8.062 16.123 0.091 98.75 4 22.9 232.8
2 0 0 1 8.953 17.906 0.101 79.64 2 6.7 8.0
3 1 0 1 10.634 21.268 0.12 55.83 8 19.0 181.2
4 2 0 0 11.439 22.879 0.129 47.96 4 17.8 68.2
5 1 1 1 12.093 24.185 0.136 42.69 8 28.3 305.9
6 2 1 0 12.811 25.622 0.144 37.81 8 16.1 88.0
7 2 0 1 14.602 29.204 0.164 28.65 8 46.4 552.7
8 2 1 1 15.718 31.436 0.176 24.46 16 71.3 2229.4
9 2 2 0 16.289 32.578 0.182 22.65 4 29.9 90.8
10 0 0 2 18.135 36.27 0.202 17.92 2 33.0 43.8
11 3 1 0 18.275 36.551 0.204 17.62 8 50.5 402.8
12 2 2 1 18.709 37.418 0.208 16.73 8 30.0 135.5
13 1 0 2 19.067 38.134 0.212 16.05 8 35.9 185.2
14 3 0 1 19.618 39.235 0.218 15.07 8 34.1 157.3
15 1 1 2 19.962 39.923 0.222 14.5 8 25.8 86.7
16 3 1 1 20.492 40.984 0.227 13.67 16 12.7 39.8
17 3 2 0 20.949 41.899 0.232 13.02 8 6.1 4.3
18 2 0 2 21.658 43.317 0.24 12.08 8 14.2 21.9
19 2 1 2 22.468 44.935 0.248 11.12 16 38.8 300.5
20 3 2 1 22.951 45.902 0.253 10.6 16 18.0 61.4
21 4 0 0 23.369 46.739 0.257 10.18 4 57.8 152.7
22 4 1 0 24.134 48.267 0.265 9.46 8 43.0 156.6
23 2 2 2 24.771 49.541 0.272 8.92 8 38.2 116.5
24 3 3 0 24.88 49.76 0.273 8.83 4 79.2 248.0
25 4 0 1 25.22 50.44 0.277 8.56 8 14.9 17.0
26 3 0 2 25.503 51.006 0.279 8.34 8 18.5 25.6
27 4 1 1 25.943 51.887 0.284 8.02 16 39.6 225.3
28 3 1 2 26.221 52.442 0.287 7.83 16 60.8 520.0
29 4 2 0 26.326 52.652 0.288 7.76 8 46.5 150.4
30 3 3 1 26.653 53.305 0.291 7.55 8 36.8 91.7
31 0 0 3 27.832 55.664 0.303 6.84 2 32.1 15.8
32 4 2 1 28.034 56.067 0.305 6.73 16 11.8 16.8
33 3 2 2 28.297 56.594 0.308 6.59 16 22.2 58.3
34 1 0 3 28.509 57.018 0.31 6.48 8 16.0 14.9
35 1 1 3 29.176 58.352 0.316 6.15 8 24.3 32.5
36 4 3 0 29.724 59.448 0.322 5.89 8 1.8 0.2
37 4 0 2 30.278 60.557 0.327 5.66 8 13.3 8.9
38 5 1 0 30.374 60.748 0.328 5.62 8 10.8 5.9
39 2 0 3 30.482 60.963 0.329 5.57 8 24.9 30.9
40 4 1 2 30.921 61.842 0.334 5.4 16 16.1 25.0
41 2 1 3 31.122 62.244 0.336 5.32 16 40.2 154.4
42 4 3 1 31.31 62.621 0.337 5.25 16 3.0 0.9
43 5 0 1 31.31 62.621 0.337 5.25 8 16.2 12.4
44 3 3 2 31.557 63.113 0.34 5.16 8 28.9 38.6
45 5 1 1 31.941 63.883 0.343 5.03 16 25.7 59.4
46 5 2 0 32.277 64.555 0.347 4.91 8 19.4 16.6
47 4 2 2 32.807 65.613 0.352 4.74 16 18.1 28.0
48 2 2 3 33.001 66.002 0.354 4.68 8 50.8 108.3
49 3 0 3 33.615 67.23 0.359 4.5 8 39.7 63.8
50 5 2 1 33.796 67.591 0.361 4.45 16 52.6 221.5
51 4 4 0 34.122 68.244 0.364 4.37 4 62.2 75.7
52 3 1 3 34.223 68.447 0.365 4.34 16 14.5 16.4
53 5 3 0 35.326 70.651 0.375 4.07 8 22.9 19.1
54 4 4 1 35.602 71.203 0.378 4.01 8 31.9 36.6
55 4 3 2 35.833 71.666 0.38 3.96 16 25.0 44.2
56 5 0 2 35.833 71.666 0.38 3.96 8 9.2 3.0
57 3 2 3 36.02 72.039 0.382 3.92 16 13.4 12.5
58 5 1 2 36.424 72.849 0.385 3.83 16 15.8 17.3
59 6 0 0 36.512 73.023 0.386 3.81 4 69.7 83.1
60 5 3 1 36.784 73.568 0.389 3.76 16 13.7 12.7
61 6 1 0 37.099 74.198 0.392 3.7 8 26.5 23.3
62 4 0 3 37.78 75.56 0.398 3.58 8 12.6 5.1
63 6 0 1 37.952 75.904 0.399 3.55 8 8.2 2.1
64 5 2 2 38.178 76.356 0.401 3.51 16 23.8 35.7
65 4 1 3 38.36 76.721 0.403 3.49 16 41.5 107.8
66 0 0 4 38.5 77.0 0.404 3.46 2 62.1 29.9
67 6 1 1 38.532 77.063 0.404 3.46 16 21.2 27.9
68 6 2 0 38.842 77.683 0.407 3.41 8 6.1 1.1
69 3 3 3 38.938 77.876 0.408 3.4 8 39.3 47.0
70 1 0 4 39.077 78.153 0.409 3.38 8 6.5 1.3
71 5 4 0 39.417 78.834 0.412 3.33 8 10.4 3.2
72 1 1 4 39.651 79.302 0.414 3.3 8 6.8 1.4
73 4 4 2 39.906 79.811 0.416 3.27 8 24.7 17.8
74 4 2 3 40.086 80.172 0.418 3.24 16 15.6 14.2
75 6 2 1 40.255 80.51 0.419 3.22 16 28.5 47.1
76 2 0 4 40.794 81.588 0.424 3.16 8 7.3 1.5
77 5 4 1 40.825 81.651 0.424 3.16 16 32.9 61.3
78 5 3 2 41.047 82.094 0.426 3.13 16 23.1 29.9
79 2 1 4 41.363 82.725 0.429 3.1 16 17.7 17.3
80 6 3 0 41.699 83.398 0.432 3.07 8 19.2 10.1
81 6 0 2 42.182 84.363 0.436 3.02 8 45.0 54.8
82 6 1 2 42.747 85.495 0.441 2.97 16 15.4 12.7
83 4 3 3 42.925 85.85 0.442 2.96 16 25.5 34.4
84 5 0 3 42.925 85.85 0.442 2.96 8 0.8 0.0
85 2 2 4 43.061 86.123 0.443 2.95 8 25.6 17.3
86 6 3 1 43.092 86.185 0.443 2.95 16 10.1 5.4
87 5 1 3 43.49 86.98 0.447 2.92 16 33.6 59.2
88 3 0 4 43.626 87.251 0.448 2.91 8 29.5 22.7
89 3 1 4 44.19 88.379 0.452 2.87 16 21.9 24.7
90 6 2 2 44.44 88.88 0.454 2.86 16 25.2 32.6
91 5 5 0 44.523 89.047 0.455 2.85 4 16.3 3.4
92 7 1 0 44.523 89.047 0.455 2.85 8 26.7 18.3
X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (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 8.062 16.123 5.49259 232.8 10.4 10.6 5.6
2 1 0 1 10.634 21.268 4.17414 181.2 8.1 8.2 5.6
3 2 0 0 11.439 22.879 3.88385 68.2 3.1 3.1 5.6
4 1 1 1 12.093 24.185 3.67688 305.9 13.7 13.8 5.6
5 2 1 0 12.811 25.622 3.47382 88.0 3.9 4.0 5.6
6 2 0 1 14.602 29.204 3.05545 552.7 24.8 24.8 5.6
7 2 1 1 15.718 31.436 2.84339 2229.4 100.0 100.0 5.6
8 2 2 0 16.289 32.578 2.7463 90.8 4.1 4.1 5.6
9 0 0 2 18.135 36.27 2.47475 43.8 2.0 2.0 5.7
10 3 1 0 18.275 36.551 2.45636 402.8 18.1 18.0 5.7
11 2 2 1 18.709 37.418 2.4014 135.5 6.1 6.0 5.7
12 1 0 2 19.067 38.134 2.35797 185.2 8.3 8.3 5.7
13 3 0 1 19.618 39.235 2.29426 157.3 7.1 7.0 5.7
14 1 1 2 19.962 39.923 2.2563 86.7 3.9 3.9 5.7
15 3 1 1 20.492 40.984 2.2003 39.8 1.8 1.8 5.7
16 2 1 2 22.468 44.935 2.01558 300.5 13.5 13.3 5.7
17 3 2 1 22.951 45.902 1.97536 61.4 2.8 2.7 5.7
18 4 0 0 23.369 46.739 1.94192 152.7 6.9 6.7 5.7
19 4 1 0 24.134 48.267 1.88394 156.6 7.0 6.9 5.7
20 2 2 2 24.771 49.541 1.83844 116.5 5.2 5.1 5.7
21 3 3 0 24.88 49.76 1.83086 248.0 11.1 10.9 5.7
22 3 0 2 25.503 51.006 1.78902 25.6 1.1 1.1 5.8
23 4 1 1 25.943 51.887 1.76071 225.3 10.1 9.9 5.8
24 3 1 2 26.221 52.442 1.74338 520.0 23.3 22.8 5.8
25 4 2 0 26.326 52.652 1.73691 150.4 6.7 6.6 5.8
26 3 3 1 26.653 53.305 1.71715 91.7 4.1 4.0 5.8
27 3 2 2 28.297 56.594 1.62492 58.3 2.6 2.5 5.8
28 1 1 3 29.176 58.352 1.58009 32.5 1.5 1.4 5.8
29 2 0 3 30.482 60.963 1.51851 30.9 1.4 1.3 5.8
30 4 1 2 30.921 61.842 1.49901 25.0 1.1 1.1 5.8
31 2 1 3 31.122 62.244 1.4903 154.4 6.9 6.7 5.8
32 3 3 2 31.557 63.113 1.47185 38.6 1.7 1.7 5.9
33 5 1 1 31.941 63.883 1.45597 59.4 2.7 2.6 5.9
34 4 2 2 32.807 65.613 1.42169 28.0 1.3 1.2 5.9
35 2 2 3 33.001 66.002 1.41425 108.3 4.9 4.7 5.9
36 3 0 3 33.615 67.23 1.39138 63.8 2.9 2.7 5.9
37 5 2 1 33.796 67.591 1.38482 221.5 9.9 9.5 5.9
38 4 4 0 34.122 68.244 1.37315 75.7 3.4 3.2 5.9
39 4 4 1 35.602 71.203 1.32317 36.6 1.6 1.6 5.9
40 4 3 2 35.833 71.666 1.31577 47.2 2.1 2.0 5.9
41 6 0 0 36.512 73.023 1.29462 83.1 3.7 3.5 6.0
42 6 1 0 37.099 74.198 1.277 23.3 1.0 1.0 6.0
43 5 2 2 38.178 76.356 1.2462 35.7 1.6 1.5 6.0
44 4 1 3 38.36 76.721 1.24117 107.8 4.8 4.5 6.0
45 0 0 4 38.5 77.0 1.23738 29.9 1.3 1.3 6.0
46 6 1 1 38.532 77.063 1.23651 27.9 1.2 1.2 6.0
47 3 3 3 38.938 77.876 1.22563 47.0 2.1 2.0 6.0
48 6 2 1 40.255 80.51 1.19203 47.1 2.1 2.0 6.1
49 5 4 1 40.825 81.651 1.17824 61.3 2.7 2.6 6.1
50 5 3 2 41.047 82.094 1.173 29.9 1.3 1.2 6.1
51 6 0 2 42.182 84.363 1.14713 54.8 2.5 2.3 6.1
52 4 3 3 42.925 85.85 1.13103 34.4 1.5 1.4 6.1
53 5 1 3 43.49 86.98 1.11923 59.2 2.7 2.4 6.1
54 3 0 4 43.626 87.251 1.11644 22.7 1.0 0.9 6.2
55 3 1 4 44.19 88.379 1.10508 24.7 1.1 1.0 6.2
56 6 2 2 44.44 88.88 1.10015 32.6 1.5 1.3 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)
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