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
10, t-melilite, at 3.79 GPa, g-melilite
Ca(2)MgSi(2)O(7)
Tetragonal P 4(-)2(1)m Z = 2
R =0.044 NR =589
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 = 7.7494 alpha = 90.0
b = 7.7494 beta = 90.0
c = 4.9428 gamma = 90.0
Unit cell volume (cub. angs.) = 296.83
Molar volume ( cub.cm/mol.) = 89.4
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.334 0.166 0.505 1.04 Ca = 1.00
2 0.0 0.0 0.0 0.76 Mg = 1.00
3 0.1406 0.3594 0.9354 0.53 Si = 1.00
4 0.5 0.0 0.1835 1.2 O = 1.00
5 0.1396 0.3604 0.2604 1.5 O = 1.00
6 0.0822 0.1839 0.7783 1.1 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.334 0.166 0.505
2 2 0.0 0.0 0.0
3 3 0.1406 0.3594 0.9354
4 4 0.5 0.0 0.1835
5 5 0.1396 0.3604 0.2604
6 6 0.0822 0.1839 0.7783
7 1 0.166 0.666 0.495
8 1 0.666 0.834 0.505
9 1 0.834 0.334 0.495
10 3 0.3594 0.8594 0.0646
11 3 0.8594 0.6406 0.9354
12 3 0.6406 0.1406 0.0646
13 4 0.0 0.5 0.8165
14 5 0.3604 0.8604 0.7396
15 5 0.8604 0.6396 0.2604
16 5 0.6396 0.1396 0.7396
17 6 0.1839 0.9178 0.2217
18 6 0.9178 0.8161 0.7783
19 6 0.8161 0.0822 0.2217
20 2 0.5 0.5 0.0
21 6 0.4178 0.6839 0.2217
22 6 0.3161 0.4178 0.7783
23 6 0.5822 0.3161 0.2217
24 6 0.6839 0.5822 0.7783
X-ray density (g/cm cub.) = 3.05
MU (1/cm) = 208.217 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
2.4156 4
2.4496 5
2.3773 6
2.6448 5
2.6448 5
2.6483 6
2.3773 6
2.6483 6
2 Mg 2.52 4
1.9072 6
1.9072 6
1.9072 6
1.9072 6
3 Si 2.1 4
1.6064 5
1.6302 6
1.6492 4
1.6302 6
4 O 3.264 8
3.1458 5
2.6748 5
3.1458 5
2.6748 5
2.5381 6
2.5381 6
2.5381 6
2.5381 6
5 O 3.264 7
2.9363 6
2.7833 6
3.1458 4
2.6748 4
3.0598 5
2.9363 6
2.7833 6
6 O 3.264 7
2.7833 5
2.9363 5
2.5381 4
3.1107 6
3.122 6
3.1107 6
2.5634 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 8.081 16.162 0.091 98.27 4 22.9 233.2
2 0 0 1 8.965 17.931 0.101 79.42 2 10.5 20.0
3 1 0 1 10.652 21.304 0.12 55.63 8 18.4 171.7
4 2 0 0 11.467 22.933 0.129 47.72 4 17.3 65.0
5 1 1 1 12.115 24.23 0.136 42.53 8 27.0 281.5
6 2 1 0 12.842 25.684 0.144 37.62 8 15.9 86.3
7 2 0 1 14.631 29.263 0.164 28.53 8 45.5 537.0
8 2 1 1 15.751 31.501 0.176 24.35 16 74.1 2427.9
9 2 2 0 16.328 32.657 0.182 22.53 4 29.9 91.6
10 0 0 2 18.16 36.321 0.202 17.87 2 31.2 39.5
11 3 1 0 18.32 36.64 0.204 17.53 8 50.5 405.5
12 2 2 1 18.75 37.501 0.209 16.65 8 31.1 146.7
13 1 0 2 19.096 38.191 0.212 16.0 8 32.0 148.3
14 3 0 1 19.661 39.323 0.218 14.99 8 34.7 164.2
15 1 1 2 19.993 39.987 0.222 14.45 8 22.2 64.8
16 3 1 1 20.539 41.077 0.228 13.61 16 12.8 40.6
17 3 2 0 21.001 42.002 0.233 12.94 8 5.8 4.0
18 2 0 2 21.696 43.392 0.24 12.03 8 14.1 21.6
19 2 1 2 22.508 45.016 0.248 11.08 16 39.8 319.4
20 3 2 1 23.004 46.009 0.254 10.54 16 19.2 70.8
21 4 0 0 23.428 46.856 0.258 10.12 4 59.1 160.3
22 4 1 0 24.194 48.388 0.266 9.41 8 43.1 158.4
23 2 2 2 24.818 49.637 0.272 8.88 8 36.0 104.2
24 3 3 0 24.943 49.886 0.274 8.78 4 79.6 252.4
25 4 0 1 25.28 50.56 0.277 8.51 8 13.0 13.1
26 3 0 2 25.553 51.107 0.28 8.31 8 14.7 16.3
27 4 1 1 26.006 52.011 0.285 7.98 16 40.5 238.0
28 3 1 2 26.273 52.547 0.287 7.8 16 60.7 521.0
29 4 2 0 26.393 52.786 0.289 7.72 8 46.7 152.8
30 3 3 1 26.717 53.434 0.292 7.5 8 35.1 84.1
31 0 0 3 27.873 55.746 0.303 6.82 2 37.4 21.7
32 4 2 1 28.102 56.205 0.306 6.69 16 12.1 17.7
33 3 2 2 28.357 56.713 0.308 6.55 16 21.5 54.9
34 1 0 3 28.553 57.105 0.31 6.45 8 17.6 18.2
35 1 1 3 29.222 58.444 0.317 6.12 8 27.0 40.5
36 4 3 0 29.801 59.603 0.323 5.86 8 2.3 0.3
37 4 0 2 30.344 60.689 0.328 5.63 8 12.7 8.2
38 5 1 0 30.453 60.907 0.329 5.58 8 10.8 5.9
39 2 0 3 30.533 61.065 0.33 5.55 8 25.7 33.2
40 4 1 2 30.99 61.979 0.334 5.37 16 14.5 20.4
41 2 1 3 31.175 62.351 0.336 5.3 16 37.2 133.2
42 4 3 1 31.389 62.779 0.338 5.22 16 3.8 1.4
43 5 0 1 31.389 62.779 0.338 5.22 8 16.2 12.5
44 3 3 2 31.627 63.254 0.34 5.14 8 28.9 38.9
45 5 1 1 32.023 64.045 0.344 5.0 16 25.9 60.8
46 5 2 0 32.363 64.726 0.347 4.89 8 19.6 17.0
47 4 2 2 32.882 65.763 0.352 4.72 16 17.9 27.5
48 2 2 3 33.061 66.123 0.354 4.67 8 53.8 122.8
49 3 0 3 33.678 67.355 0.36 4.49 8 42.2 72.6
50 5 2 1 33.883 67.766 0.362 4.43 16 55.3 245.9
51 4 4 0 34.214 68.428 0.365 4.34 4 63.4 79.3
52 3 1 3 34.288 68.577 0.366 4.32 16 12.6 12.4
53 5 3 0 35.422 70.843 0.376 4.05 8 22.8 19.1
54 4 4 1 35.696 71.391 0.379 3.99 8 33.4 40.3
55 4 3 2 35.919 71.838 0.381 3.94 16 23.0 37.9
56 5 0 2 35.919 71.838 0.381 3.94 8 7.9 2.2
57 3 2 3 36.092 72.183 0.382 3.9 16 11.6 9.6
58 5 1 2 36.513 73.025 0.386 3.81 16 14.0 13.6
59 6 0 0 36.612 73.224 0.387 3.79 4 70.8 86.3
60 5 3 1 36.882 73.765 0.39 3.74 16 14.2 13.7
61 6 1 0 37.201 74.403 0.392 3.68 8 26.4 23.2
62 4 0 3 37.859 75.718 0.398 3.57 8 16.4 8.7
63 6 0 1 38.055 76.11 0.4 3.53 8 7.4 1.8
64 5 2 2 38.273 76.546 0.402 3.5 16 25.1 40.1
65 4 1 3 38.442 76.883 0.404 3.47 16 41.4 107.9
66 0 0 4 38.562 77.123 0.405 3.45 2 67.0 35.2
67 6 1 1 38.637 77.273 0.405 3.44 16 22.9 32.7
68 6 2 0 38.951 77.902 0.408 3.4 8 6.5 1.3
69 3 3 3 39.022 78.043 0.409 3.39 8 42.5 55.6
70 1 0 4 39.141 78.282 0.41 3.37 8 9.8 2.9
71 5 4 0 39.528 79.057 0.413 3.32 8 10.8 3.5
72 1 1 4 39.718 79.436 0.415 3.29 8 7.8 1.8
73 4 4 2 40.008 80.015 0.417 3.25 8 24.5 17.7
74 4 2 3 40.174 80.349 0.419 3.23 16 16.5 15.9
75 6 2 1 40.367 80.734 0.42 3.21 16 28.5 47.3
76 2 0 4 40.866 81.731 0.425 3.15 8 7.9 1.8
77 5 4 1 40.94 81.879 0.425 3.14 16 34.1 66.2
78 5 3 2 41.153 82.307 0.427 3.12 16 22.5 28.6
79 2 1 4 41.437 82.874 0.43 3.09 16 15.9 14.1
80 6 3 0 41.82 83.639 0.433 3.06 8 19.3 10.3
81 6 0 2 42.293 84.586 0.437 3.01 8 45.5 56.6
82 6 1 2 42.861 85.722 0.442 2.96 16 14.8 11.7
83 4 3 3 43.026 86.052 0.443 2.95 16 27.1 39.3
84 5 0 3 43.026 86.052 0.443 2.95 8 0.8 0.0
85 2 2 4 43.143 86.286 0.444 2.94 8 29.5 23.3
86 6 3 1 43.216 86.433 0.444 2.94 16 10.8 6.2
87 5 1 3 43.593 87.186 0.448 2.91 16 34.6 63.3
88 3 0 4 43.71 87.42 0.449 2.9 8 33.8 30.1
89 3 1 4 44.276 88.553 0.453 2.87 16 23.7 29.4
90 6 2 2 44.561 89.123 0.455 2.85 16 24.3 30.7
91 5 5 0 44.656 89.313 0.456 2.85 4 16.6 3.6
92 7 1 0 44.656 89.313 0.456 2.85 8 27.5 19.5
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 8.081 16.162 5.47965 233.2 9.6 9.7 5.6
2 1 0 1 10.652 21.304 4.16728 171.7 7.1 7.1 5.6
3 2 0 0 11.467 22.933 3.8747 65.0 2.7 2.7 5.6
4 1 1 1 12.115 24.23 3.67025 281.5 11.6 11.7 5.6
5 2 1 0 12.842 25.684 3.46564 86.3 3.6 3.6 5.6
6 2 0 1 14.631 29.263 3.04942 537.0 22.1 22.2 5.6
7 2 1 1 15.751 31.501 2.83763 2427.9 100.0 100.0 5.6
8 2 2 0 16.328 32.657 2.73983 91.6 3.8 3.8 5.6
9 0 0 2 18.16 36.321 2.4714 39.5 1.6 1.6 5.7
10 3 1 0 18.32 36.64 2.45058 405.5 16.7 16.6 5.7
11 2 2 1 18.75 37.501 2.39631 146.7 6.0 6.0 5.7
12 1 0 2 19.096 38.191 2.35456 148.3 6.1 6.1 5.7
13 3 0 1 19.661 39.323 2.28935 164.2 6.8 6.7 5.7
14 1 1 2 19.993 39.987 2.25287 64.8 2.7 2.6 5.7
15 3 1 1 20.539 41.077 2.19555 40.6 1.7 1.7 5.7
16 2 1 2 22.508 45.016 2.01217 319.4 13.2 13.0 5.7
17 3 2 1 23.004 46.009 1.97102 70.8 2.9 2.9 5.7
18 4 0 0 23.428 46.856 1.93735 160.3 6.6 6.5 5.7
19 4 1 0 24.194 48.388 1.87951 158.4 6.5 6.4 5.7
20 2 2 2 24.818 49.637 1.83513 104.2 4.3 4.2 5.7
21 3 3 0 24.943 49.886 1.82655 252.4 10.4 10.2 5.7
22 4 1 1 26.006 52.011 1.75678 238.0 9.8 9.6 5.8
23 3 1 2 26.273 52.547 1.74013 521.0 21.5 21.0 5.8
24 4 2 0 26.393 52.786 1.73282 152.8 6.3 6.2 5.8
25 3 3 1 26.717 53.434 1.71331 84.1 3.5 3.4 5.8
26 3 2 2 28.357 56.713 1.62179 54.9 2.3 2.2 5.8
27 1 1 3 29.222 58.444 1.57782 40.5 1.7 1.6 5.8
28 2 0 3 30.533 61.065 1.51622 33.2 1.4 1.3 5.8
29 2 1 3 31.175 62.351 1.488 133.2 5.5 5.3 5.8
30 3 3 2 31.627 63.254 1.46891 38.9 1.6 1.5 5.9
31 5 1 1 32.023 64.045 1.45267 60.8 2.5 2.4 5.9
32 4 2 2 32.882 65.763 1.41881 27.5 1.1 1.1 5.9
33 2 2 3 33.061 66.123 1.41196 122.8 5.1 4.8 5.9
34 3 0 3 33.678 67.355 1.38909 72.6 3.0 2.9 5.9
35 5 2 1 33.883 67.766 1.38166 245.9 10.1 9.7 5.9
36 4 4 0 34.214 68.428 1.36991 79.3 3.3 3.1 5.9
37 4 4 1 35.696 71.391 1.32015 40.3 1.7 1.6 5.9
38 4 3 2 35.919 71.838 1.31304 40.1 1.7 1.6 5.9
39 6 0 0 36.612 73.224 1.29157 86.3 3.6 3.4 6.0
40 5 2 2 38.273 76.546 1.24358 40.1 1.7 1.6 6.0
41 4 1 3 38.442 76.883 1.23895 107.9 4.4 4.2 6.0
42 0 0 4 38.562 77.123 1.2357 35.2 1.5 1.4 6.0
43 6 1 1 38.637 77.273 1.23367 32.7 1.3 1.3 6.0
44 3 3 3 39.022 78.043 1.22342 55.6 2.3 2.1 6.0
45 6 2 1 40.367 80.734 1.18929 47.3 1.9 1.8 6.1
46 5 4 1 40.94 81.879 1.17553 66.2 2.7 2.5 6.1
47 5 3 2 41.153 82.307 1.1705 28.6 1.2 1.1 6.1
48 6 0 2 42.293 84.586 1.14468 56.6 2.3 2.2 6.1
49 4 3 3 43.026 86.052 1.1289 39.3 1.6 1.5 6.1
50 5 1 3 43.593 87.186 1.11711 63.3 2.6 2.4 6.2
51 3 0 4 43.71 87.42 1.11472 30.1 1.2 1.1 6.2
52 3 1 4 44.276 88.553 1.10336 29.4 1.2 1.1 6.2
53 6 2 2 44.561 89.123 1.09777 30.7 1.3 1.2 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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