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 ***
***********************
AKERMANITE
11, t-melilite, syn, g-melilite
Ca(2)MgSi(2)O(7)
Tetragonal P 4(-)2(1)m Z = 2
R =0.017 NR =416
20 .2 .1998
Ref.Str.:
Malinovskii Yu.A., Panina Z.V. (1997)
* Kristallogr., 42, 1022-1026
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.833 alpha = 90.0
b = 7.833 beta = 90.0
c = 5.0024 gamma = 90.0
Unit cell volume (cub. angs.) = 306.93
Molar volume ( cub.cm/mol.) = 92.44
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.3318 0.1682 0.5063 1.62 Ca = 1.00
2 0.0 0.0 0.0 1.02 Mg = 1.00
3 0.1399 0.3601 0.9357 0.88 Si = 1.00
4 0.5 0.0 0.1818 2.38 O = 1.00
5 0.1405 0.3594 0.2548 1.87 O = 1.00
6 0.08 0.1867 0.785 2.07 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.3318 0.1682 0.5063
2 2 0.0 0.0 0.0
3 3 0.1399 0.3601 0.9357
4 4 0.5 0.0 0.1818
5 5 0.1405 0.3594 0.2548
6 6 0.08 0.1867 0.785
7 1 0.1682 0.6682 0.4937
8 1 0.6682 0.8318 0.5063
9 1 0.8318 0.3318 0.4937
10 3 0.3601 0.8601 0.0643
11 3 0.8601 0.6399 0.9357
12 3 0.6399 0.1399 0.0643
13 4 0.0 0.5 0.8182
14 5 0.3594 0.8595 0.7452
15 5 0.8595 0.6406 0.2548
16 5 0.6406 0.1405 0.7452
17 6 0.1867 0.92 0.215
18 6 0.92 0.8133 0.785
19 6 0.8133 0.08 0.215
20 2 0.5 0.5 0.0
21 6 0.42 0.6867 0.215
22 6 0.3133 0.42 0.785
23 6 0.58 0.3133 0.215
24 6 0.6867 0.58 0.785
X-ray density (g/cm cub.) = 2.95
MU (1/cm) = 201.368 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
2.4712 4
2.464 5
2.4197 6
2.7059 5
2.7067 5
2.6823 6
2.4197 6
2.6823 6
2 Mg 2.52 4
1.9204 6
1.9204 6
1.9204 6
1.9204 6
3 Si 2.1 4
1.5963 5
1.6227 6
1.6575 4
1.6227 6
4 O 3.264 8
3.2198 5
2.6822 5
3.2198 5
2.6822 5
2.5383 6
2.5383 6
2.5383 6
2.5383 6
5 O 3.264 7
3.0148 6
2.7528 6
3.2198 4
2.6822 4
3.1139 5
3.0153 6
2.7533 6
6 O 3.264 7
2.7528 5
3.0148 5
2.5383 4
3.1128 6
3.182 6
3.1128 6
2.5844 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 7.994 15.988 0.09 100.46 4 22.7 219.2
2 0 0 1 8.858 17.716 0.1 81.42 2 14.2 34.6
3 1 0 1 10.527 21.055 0.119 57.01 8 18.5 165.2
4 2 0 0 11.343 22.685 0.128 48.81 4 18.8 73.2
5 1 1 1 11.975 23.95 0.135 43.58 8 25.8 246.6
6 2 1 0 12.703 25.405 0.143 38.5 8 16.7 91.1
7 2 0 1 14.465 28.929 0.162 29.23 8 46.6 539.5
8 2 1 1 15.572 31.143 0.174 24.96 16 74.0 2319.5
9 2 2 0 16.149 32.299 0.181 23.07 4 29.7 86.3
10 0 0 2 17.937 35.873 0.2 18.36 2 32.9 42.3
11 3 1 0 18.118 36.236 0.202 17.96 8 50.4 386.8
12 2 2 1 18.537 37.074 0.206 17.08 8 28.2 115.2
13 1 0 2 18.862 37.723 0.21 16.44 8 31.9 141.7
14 3 0 1 19.438 38.875 0.216 15.38 8 34.6 156.3
15 1 1 2 19.75 39.499 0.219 14.85 8 21.1 56.1
16 3 1 1 20.304 40.609 0.225 13.96 16 12.2 35.1
17 3 2 0 20.767 41.533 0.23 13.27 8 8.0 7.3
18 2 0 2 21.433 42.865 0.237 12.37 8 14.0 20.5
19 2 1 2 22.235 44.47 0.246 11.39 16 38.4 285.7
20 3 2 1 22.74 45.481 0.251 10.82 16 16.6 50.7
21 4 0 0 23.163 46.326 0.255 10.38 4 53.5 126.4
22 4 1 0 23.92 47.84 0.263 9.65 8 42.8 150.0
23 2 2 2 24.518 49.036 0.269 9.13 8 35.5 97.8
24 3 3 0 24.659 49.317 0.271 9.01 4 77.8 231.7
25 4 0 1 24.987 49.974 0.274 8.74 8 9.6 6.9
26 3 0 2 25.244 50.487 0.277 8.54 8 13.1 12.4
27 4 1 1 25.703 51.407 0.282 8.2 16 39.4 216.1
28 3 1 2 25.955 51.909 0.284 8.02 16 57.0 441.8
29 4 2 0 26.09 52.18 0.285 7.92 8 44.5 133.4
30 3 3 1 26.405 52.811 0.289 7.71 8 33.7 74.2
31 0 0 3 27.513 55.026 0.3 7.02 2 38.6 22.2
32 4 2 1 27.772 55.544 0.302 6.87 16 12.5 18.3
33 3 2 2 28.011 56.021 0.305 6.74 16 21.7 53.9
34 1 0 3 28.184 56.367 0.307 6.65 8 17.7 17.8
35 1 1 3 28.844 57.688 0.313 6.31 8 27.1 39.4
36 4 3 0 29.452 58.903 0.319 6.02 8 0.3 0.0
37 4 0 2 29.971 59.943 0.324 5.79 8 11.5 6.5
38 5 1 0 30.094 60.189 0.325 5.73 8 11.1 6.0
39 2 0 3 30.137 60.274 0.326 5.71 8 26.4 33.7
40 4 1 2 30.607 61.215 0.33 5.52 16 15.6 22.7
41 2 1 3 30.771 61.542 0.332 5.46 16 33.8 105.7
42 4 3 1 31.013 62.027 0.334 5.36 16 2.1 0.4
43 5 0 1 31.013 62.027 0.334 5.36 8 15.5 11.0
44 3 3 2 31.236 62.472 0.337 5.28 8 26.0 30.3
45 5 1 1 31.637 63.274 0.34 5.13 16 26.9 62.9
46 5 2 0 31.976 63.952 0.344 5.01 8 20.0 17.1
47 4 2 2 32.472 64.944 0.349 4.85 16 16.8 23.1
48 2 2 3 32.63 65.261 0.35 4.8 8 50.3 103.3
49 3 0 3 33.238 66.475 0.356 4.61 8 38.5 58.0
50 5 2 1 33.47 66.94 0.358 4.55 16 51.3 203.0
51 4 4 0 33.799 67.598 0.361 4.45 4 58.2 64.1
52 3 1 3 33.839 67.678 0.361 4.44 16 13.2 13.1
53 5 3 0 34.988 69.976 0.372 4.15 8 23.1 18.7
54 4 4 1 35.254 70.508 0.375 4.08 8 33.3 38.5
55 4 3 2 35.463 70.925 0.377 4.04 16 21.3 31.0
56 5 0 2 35.463 70.925 0.377 4.04 8 8.5 2.5
57 3 2 3 35.615 71.229 0.378 4.0 16 10.3 7.1
58 5 1 2 36.047 72.094 0.382 3.91 16 11.8 9.3
59 6 0 0 36.159 72.318 0.383 3.89 4 65.6 71.1
60 5 3 1 36.421 72.843 0.385 3.83 16 14.5 13.6
61 6 1 0 36.739 73.477 0.388 3.77 8 27.1 23.4
62 4 0 3 37.353 74.707 0.394 3.66 8 14.6 6.6
63 6 0 1 37.574 75.148 0.396 3.62 8 6.5 1.3
64 5 2 2 37.778 75.556 0.398 3.58 16 20.7 26.0
65 4 1 3 37.926 75.852 0.399 3.56 16 39.8 95.7
66 0 0 4 38.019 76.039 0.4 3.54 2 59.9 27.0
67 6 1 1 38.146 76.292 0.401 3.52 16 18.7 21.0
68 6 2 0 38.458 76.916 0.404 3.47 8 4.8 0.7
69 3 3 3 38.496 76.992 0.404 3.46 8 40.2 47.4
70 1 0 4 38.589 77.178 0.405 3.45 8 10.8 3.4
71 5 4 0 39.026 78.051 0.409 3.39 8 8.6 2.1
72 1 1 4 39.156 78.312 0.41 3.37 8 6.8 1.3
73 4 4 2 39.482 78.965 0.413 3.32 8 23.1 15.1
74 4 2 3 39.629 79.257 0.414 3.3 16 15.6 13.7
75 6 2 1 39.846 79.691 0.416 3.27 16 27.7 42.6
76 2 0 4 40.283 80.567 0.42 3.22 8 7.5 1.5
77 5 4 1 40.408 80.816 0.421 3.21 16 30.8 51.8
78 5 3 2 40.607 81.215 0.422 3.18 16 22.6 27.5
79 2 1 4 40.844 81.688 0.425 3.16 16 14.0 10.5
80 6 3 0 41.275 82.549 0.428 3.11 8 18.8 9.3
81 6 0 2 41.726 83.451 0.432 3.06 8 42.0 45.9
82 6 1 2 42.283 84.565 0.437 3.01 16 14.3 10.4
83 4 3 3 42.427 84.854 0.438 3.0 16 24.7 31.1
84 5 0 3 42.427 84.854 0.438 3.0 8 1.9 0.1
85 2 2 4 42.518 85.035 0.439 2.99 8 29.1 21.5
86 6 3 1 42.641 85.282 0.44 2.98 16 10.5 5.6
87 5 1 3 42.983 85.966 0.443 2.96 16 32.8 54.0
88 3 0 4 43.073 86.147 0.443 2.95 8 33.2 27.6
89 3 1 4 43.628 87.257 0.448 2.91 16 23.3 26.9
90 6 2 2 43.949 87.897 0.45 2.89 16 21.8 23.3
91 5 5 0 44.055 88.111 0.451 2.88 4 15.0 2.8
92 7 1 0 44.055 88.111 0.451 2.88 8 23.7 13.8
93 5 4 2 44.503 89.006 0.455 2.85 16 19.7 18.9
94 5 2 3 44.647 89.293 0.456 2.85 16 23.8 27.4
95 7 0 1 44.86 89.72 0.458 2.84 8 0.5 0.0
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 7.994 15.988 5.53877 219.2 9.4 9.6 5.6
2 0 0 1 8.858 17.716 5.0024 34.6 1.5 1.5 5.6
3 1 0 1 10.527 21.055 4.216 165.2 7.1 7.2 5.6
4 2 0 0 11.343 22.685 3.9165 73.2 3.2 3.2 5.6
5 1 1 1 11.975 23.95 3.71241 246.6 10.6 10.7 5.6
6 2 1 0 12.703 25.405 3.50302 91.1 3.9 3.9 5.6
7 2 0 1 14.465 28.929 3.08379 539.5 23.3 23.3 5.6
8 2 1 1 15.572 31.143 2.86943 2319.5 100.0 100.0 5.6
9 2 2 0 16.149 32.299 2.76938 86.3 3.7 3.7 5.6
10 0 0 2 17.937 35.873 2.5012 42.3 1.8 1.8 5.7
11 3 1 0 18.118 36.236 2.47701 386.8 16.7 16.6 5.7
12 2 2 1 18.537 37.074 2.42287 115.2 5.0 4.9 5.7
13 1 0 2 18.862 37.723 2.38268 141.7 6.1 6.1 5.7
14 3 0 1 19.438 38.875 2.31467 156.3 6.7 6.7 5.7
15 1 1 2 19.75 39.499 2.27955 56.1 2.4 2.4 5.7
16 3 1 1 20.304 40.609 2.21978 35.1 1.5 1.5 5.7
17 2 1 2 22.235 44.47 2.03557 285.7 12.3 12.2 5.7
18 3 2 1 22.74 45.481 1.99268 50.7 2.2 2.2 5.7
19 4 0 0 23.163 46.326 1.95825 126.4 5.4 5.4 5.7
20 4 1 0 23.92 47.84 1.89978 150.0 6.5 6.4 5.7
21 2 2 2 24.518 49.036 1.85621 97.8 4.2 4.1 5.7
22 3 3 0 24.659 49.317 1.84626 231.7 10.0 9.8 5.7
23 4 1 1 25.703 51.407 1.77602 216.1 9.3 9.1 5.8
24 3 1 2 25.955 51.909 1.76 441.8 19.0 18.6 5.8
25 4 2 0 26.09 52.18 1.75151 133.4 5.8 5.6 5.8
26 3 3 1 26.405 52.811 1.73205 74.2 3.2 3.1 5.8
27 3 2 2 28.011 56.021 1.64017 53.9 2.3 2.3 5.8
28 1 1 3 28.844 57.688 1.59668 39.4 1.7 1.6 5.8
29 2 0 3 30.137 60.274 1.5342 33.7 1.5 1.4 5.8
30 2 1 3 30.771 61.542 1.5056 105.7 4.6 4.4 5.8
31 3 3 2 31.236 62.472 1.48541 30.3 1.3 1.3 5.8
32 5 1 1 31.637 63.274 1.4685 62.9 2.7 2.6 5.9
33 2 2 3 32.63 65.261 1.42851 103.3 4.5 4.3 5.9
34 3 0 3 33.238 66.475 1.40533 58.0 2.5 2.4 5.9
35 5 2 1 33.47 66.94 1.39671 203.0 8.8 8.4 5.9
36 4 4 0 33.799 67.598 1.38469 64.1 2.8 2.6 5.9
37 4 4 1 35.254 70.508 1.33451 38.5 1.7 1.6 5.9
38 4 3 2 35.463 70.925 1.32767 33.5 1.4 1.4 5.9
39 6 0 0 36.159 72.318 1.3055 71.1 3.1 2.9 5.9
40 6 1 0 36.739 73.477 1.28774 23.4 1.0 1.0 6.0
41 5 2 2 37.778 75.556 1.25739 26.0 1.1 1.1 6.0
42 4 1 3 37.926 75.852 1.25321 95.7 4.1 3.9 6.0
43 0 0 4 38.019 76.039 1.2506 27.0 1.2 1.1 6.0
44 3 3 3 38.496 76.992 1.23747 47.4 2.0 1.9 6.0
45 6 2 1 39.846 79.691 1.20221 42.6 1.8 1.7 6.0
46 5 4 1 40.408 80.816 1.18829 51.8 2.2 2.1 6.1
47 5 3 2 40.607 81.215 1.18346 27.5 1.2 1.1 6.1
48 6 0 2 41.726 83.451 1.15734 45.9 2.0 1.8 6.1
49 4 3 3 42.427 84.854 1.14175 31.2 1.3 1.2 6.1
50 5 1 3 42.983 85.966 1.12981 54.0 2.3 2.1 6.1
51 3 0 4 43.073 86.147 1.1279 27.6 1.2 1.1 6.1
52 3 1 4 43.628 87.257 1.11638 26.9 1.2 1.1 6.2
53 6 2 2 43.949 87.897 1.10989 23.3 1.0 0.9 6.2
54 5 2 3 44.647 89.293 1.09612 27.4 1.2 1.1 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)
|