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
14, td-melilite, Co, syn, at 130'K, g-melilite
Ca(2)CoSi(2)O(7)
Tetragonal P 4(-) Z = 2
R =0.068 NR =106
9 .10 .1900
Ref.Str.:
M. Riester, H. Boehm, V. Petricek (2000)
* Z. Kristallogr., 215, 102-109
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.82 alpha = 90.0
b = 7.82 beta = 90.0
c = 5.014 gamma = 90.0
Unit cell volume (cub. angs.) = 306.62
Molar volume ( cub.cm/mol.) = 92.34
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.331 0.1693 0.5065 0.0 Ca = 1.00
2 0.0 0.0 0.0 0.0 Co = 1.00
3 0.5 0.5 0.0 0.0 Co = 1.00
4 0.1388 0.3609 0.9399 0.0 Si = 1.00
5 0.0 0.5 0.8247 0.0 O = 1.00
6 0.1401 0.3583 0.2484 0.0 O = 1.00
7 0.0779 0.1893 0.785 0.0 O = 1.00
8 0.3106 0.419 0.7782 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.331 0.1693 0.5065
2 2 0.0 0.0 0.0
3 3 0.5 0.5 0.0
4 4 0.1388 0.3609 0.9399
5 5 0.0 0.5 0.8247
6 6 0.1401 0.3583 0.2484
7 7 0.0779 0.1893 0.785
8 8 0.3106 0.419 0.7782
9 1 0.1693 0.669 0.4935
10 1 0.669 0.8307 0.5065
11 1 0.8307 0.331 0.4935
12 4 0.3609 0.8612 0.0601
13 4 0.8612 0.6391 0.9399
14 4 0.6391 0.1388 0.0601
15 5 0.5 0.0 0.1753
16 6 0.3583 0.8599 0.7516
17 6 0.8599 0.6417 0.2484
18 6 0.6417 0.1401 0.7516
19 7 0.1893 0.9221 0.215
20 7 0.9221 0.8107 0.785
21 7 0.8107 0.0779 0.215
22 8 0.419 0.6894 0.2218
23 8 0.6894 0.581 0.7782
24 8 0.581 0.3106 0.2218
X-ray density (g/cm cub.) = 3.33
MU (1/cm) = 391.142 Mass attenuation coefficient (cm**2/g) = 117.569
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.88 8
2.4673 6
2.4273 7
2.3862 8
2.5014 5
2.7221 6
2.7323 6
2.6648 7
2.661 8
2 Co 2.568 4
1.9299 7
1.9299 7
1.9299 7
1.9299 7
3 Co 2.568 4
1.9575 8
1.9575 8
1.9575 8
1.9575 8
4 Si 2.1 4
1.6416 5
1.547 6
1.622 7
1.6336 8
5 O 3.264 6
2.6347 6
2.5128 7
2.5209 8
2.6347 6
2.5128 7
2.5209 8
6 O 3.264 6
2.6347 5
3.0368 7
2.7169 7
3.0099 8
2.7498 8
3.1165 6
7 O 3.264 7
2.5128 5
2.7169 6
3.0368 6
2.5572 8
3.1262 7
3.2015 7
3.1262 7
8 O 3.264 7
2.5209 5
2.7498 6
3.0099 6
2.5572 7
3.1839 8
3.2217 8
3.1839 8
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 0 0 5.653 11.306 0.064 203.16 4 0.2 0.1
2 1 1 0 8.007 16.015 0.09 100.12 4 0.1 0.0
3 0 0 1 8.837 17.674 0.1 81.81 2 38.5 257.4
4 1 0 1 10.515 21.03 0.118 57.15 8 18.6 168.0
5 2 0 0 11.362 22.723 0.128 48.64 4 2.5 1.3
6 1 1 1 11.969 23.938 0.135 43.63 8 42.2 662.4
7 1 2 0 12.724 25.448 0.143 38.36 4 17.4 49.2
8 2 1 0 12.724 25.448 0.143 38.36 4 17.5 50.1
9 2 0 1 14.467 28.934 0.162 29.22 8 71.1 1257.0
10 1 2 1 15.577 31.155 0.174 24.94 8 77.3 1269.5
11 2 1 1 15.577 31.155 0.174 24.94 8 78.1 1295.1
12 2 2 0 16.177 32.354 0.181 22.99 4 51.1 255.2
13 3 0 0 17.188 34.376 0.192 20.15 4 0.9 0.1
14 0 0 2 17.894 35.787 0.199 18.46 2 53.8 113.4
15 1 3 0 18.149 36.298 0.202 17.89 4 72.1 395.4
16 3 1 0 18.149 36.298 0.202 17.89 4 71.4 387.5
17 2 2 1 18.551 37.102 0.207 17.05 8 38.9 219.6
18 1 0 2 18.824 37.647 0.209 16.51 8 32.4 147.7
19 3 0 1 19.454 38.908 0.216 15.35 8 39.5 204.3
20 1 1 2 19.716 39.432 0.219 14.9 8 23.2 68.1
21 1 3 1 20.323 40.646 0.225 13.93 8 24.5 71.1
22 3 1 1 20.323 40.646 0.225 13.93 8 23.4 64.8
23 2 3 0 20.803 41.605 0.231 13.22 4 9.4 4.9
24 3 2 0 20.803 41.605 0.231 13.22 4 8.1 3.7
25 2 0 2 21.407 42.813 0.237 12.4 8 3.1 1.0
26 1 2 2 22.212 44.425 0.245 11.41 8 43.0 179.3
27 2 1 2 22.212 44.425 0.245 11.41 8 42.8 178.1
28 2 3 1 22.765 45.53 0.251 10.8 8 18.3 30.8
29 3 2 1 22.765 45.53 0.251 10.8 8 17.6 28.5
30 4 0 0 23.204 46.408 0.256 10.34 4 38.9 66.4
31 1 4 0 23.962 47.924 0.264 9.61 4 50.5 104.2
32 4 1 0 23.962 47.924 0.264 9.61 4 50.1 102.7
33 2 2 2 24.504 49.008 0.269 9.14 8 56.1 244.9
34 3 3 0 24.702 49.405 0.271 8.97 4 70.7 191.0
35 4 0 1 25.018 50.035 0.275 8.72 8 26.9 53.8
36 3 0 2 25.233 50.465 0.277 8.55 8 10.7 8.3
37 1 4 1 25.735 51.471 0.282 8.17 8 45.3 142.9
38 4 1 1 25.735 51.471 0.282 8.17 8 45.6 144.5
39 1 3 2 25.946 51.892 0.284 8.02 8 79.6 432.5
40 3 1 2 25.946 51.892 0.284 8.02 8 78.6 421.7
41 2 4 0 26.136 52.273 0.286 7.89 4 65.9 145.7
42 4 2 0 26.136 52.273 0.286 7.89 4 67.0 150.6
43 3 3 1 26.439 52.878 0.289 7.69 8 54.2 192.0
44 0 0 3 27.444 54.887 0.299 7.06 2 30.2 13.7
45 2 4 1 27.809 55.619 0.303 6.85 8 30.1 52.7
46 4 2 1 27.809 55.619 0.303 6.85 8 28.9 48.7
47 2 3 2 28.009 56.018 0.305 6.74 8 26.5 40.4
48 3 2 2 28.009 56.018 0.305 6.74 8 26.7 40.9
49 1 0 3 28.118 56.236 0.306 6.68 8 19.0 20.5
50 1 1 3 28.781 57.563 0.313 6.34 8 42.4 97.1
51 3 4 0 29.505 59.011 0.32 5.99 4 1.4 0.1
52 4 3 0 29.505 59.011 0.32 5.99 4 0.2 0.0
53 5 0 0 29.505 59.011 0.32 5.99 4 0.1 0.0
54 4 0 2 29.976 59.953 0.324 5.78 8 1.0 0.0
55 2 0 3 30.081 60.161 0.325 5.74 8 44.9 98.4
56 1 5 0 30.15 60.299 0.326 5.71 4 27.3 18.1
57 5 1 0 30.15 60.299 0.326 5.71 4 26.4 16.9
58 1 4 2 30.615 61.229 0.331 5.52 8 16.9 13.4
59 4 1 2 30.615 61.229 0.331 5.52 8 17.1 13.7
60 1 2 3 30.717 61.435 0.332 5.48 8 40.4 76.0
61 2 1 3 30.717 61.435 0.332 5.48 8 40.1 75.0
62 3 4 1 31.058 62.117 0.335 5.35 8 2.5 0.3
63 4 3 1 31.058 62.117 0.335 5.35 8 2.5 0.3
64 5 0 1 31.058 62.117 0.335 5.35 8 19.7 17.6
65 3 3 2 31.245 62.49 0.337 5.27 8 16.4 12.1
66 1 5 1 31.684 63.367 0.341 5.12 8 46.2 93.0
67 5 1 1 31.684 63.367 0.341 5.12 8 45.3 89.4
68 2 5 0 32.036 64.071 0.344 4.99 4 22.1 10.4
69 5 2 0 32.036 64.071 0.344 4.99 4 22.1 10.3
70 2 4 2 32.485 64.97 0.349 4.85 8 31.4 40.5
71 4 2 2 32.485 64.97 0.349 4.85 8 30.5 38.4
72 2 2 3 32.584 65.169 0.35 4.81 8 61.0 152.4
73 3 0 3 33.194 66.388 0.355 4.63 8 44.3 77.1
74 2 5 1 33.521 67.042 0.358 4.53 8 60.3 140.4
75 5 2 1 33.521 67.042 0.358 4.53 8 59.5 136.3
76 1 3 3 33.798 67.596 0.361 4.45 8 26.3 26.2
77 3 1 3 33.798 67.596 0.361 4.45 8 27.9 29.4
78 4 4 0 33.863 67.726 0.362 4.44 4 81.0 123.9
79 3 5 0 35.055 70.109 0.373 4.13 4 41.8 30.7
80 5 3 0 35.055 70.109 0.373 4.13 4 41.4 30.1
81 4 4 1 35.31 70.62 0.375 4.07 8 52.0 93.8
82 3 4 2 35.485 70.97 0.377 4.03 8 24.6 20.8
83 4 3 2 35.485 70.97 0.377 4.03 8 24.1 19.9
84 5 0 2 35.485 70.97 0.377 4.03 8 8.7 2.6
85 2 3 3 35.58 71.16 0.378 4.01 8 11.6 4.6
86 3 2 3 35.58 71.16 0.378 4.01 8 13.0 5.8
87 1 5 2 36.071 72.142 0.382 3.9 8 17.8 10.5
88 5 1 2 36.071 72.142 0.382 3.9 8 17.8 10.6
89 6 0 0 36.229 72.457 0.384 3.87 4 91.5 138.0
90 3 5 1 36.48 72.961 0.386 3.82 8 10.0 3.3
91 5 3 1 36.48 72.961 0.386 3.82 8 9.3 2.8
92 1 6 0 36.81 73.619 0.389 3.76 4 33.9 18.4
93 6 1 0 36.81 73.619 0.389 3.76 4 34.7 19.3
94 4 0 3 37.325 74.651 0.394 3.66 8 27.8 24.1
95 6 0 1 37.636 75.273 0.396 3.61 8 0.9 0.0
96 2 5 2 37.807 75.614 0.398 3.58 8 27.8 23.5
97 5 2 2 37.807 75.614 0.398 3.58 8 28.1 24.0
98 1 4 3 37.9 75.801 0.399 3.56 8 50.5 77.3
99 4 1 3 37.9 75.801 0.399 3.56 8 50.4 77.1
100 0 0 4 37.916 75.832 0.399 3.56 2 93.9 66.7
101 1 6 1 38.21 76.419 0.402 3.51 8 21.2 13.4
102 6 1 1 38.21 76.419 0.402 3.51 8 22.4 15.0
103 3 3 3 38.472 76.945 0.404 3.47 8 64.3 121.9
104 1 0 4 38.488 76.976 0.404 3.47 8 12.4 4.6
105 2 6 0 38.534 77.068 0.404 3.46 4 19.6 5.7
106 6 2 0 38.534 77.068 0.404 3.46 4 17.5 4.5
107 1 1 4 39.057 78.114 0.409 3.38 8 17.5 8.8
108 4 5 0 39.103 78.206 0.409 3.37 4 12.3 2.2
109 5 4 0 39.103 78.206 0.409 3.37 4 11.0 1.7
110 4 4 2 39.517 79.034 0.413 3.32 8 38.4 41.7
111 2 4 3 39.609 79.217 0.414 3.31 8 21.3 12.8
112 4 2 3 39.609 79.217 0.414 3.31 8 21.0 12.4
113 2 6 1 39.914 79.828 0.416 3.27 8 47.6 62.9
114 6 2 1 39.914 79.828 0.416 3.27 8 47.9 63.8
115 2 0 4 40.189 80.378 0.419 3.23 8 2.6 0.2
116 4 5 1 40.478 80.956 0.421 3.2 8 39.1 41.5
117 5 4 1 40.478 80.956 0.421 3.2 8 39.7 42.8
118 3 5 2 40.645 81.291 0.423 3.18 8 39.0 41.1
119 5 3 2 40.645 81.291 0.423 3.18 8 38.7 40.5
120 1 2 4 40.752 81.504 0.424 3.17 8 14.7 5.8
121 2 1 4 40.752 81.504 0.424 3.17 8 15.6 6.5
122 3 6 0 41.358 82.717 0.429 3.1 4 26.0 8.9
123 6 3 0 41.358 82.717 0.429 3.1 4 25.6 8.6
124 6 0 2 41.767 83.534 0.432 3.06 8 65.1 110.5
125 1 6 2 42.326 84.652 0.437 3.01 8 17.6 7.9
126 6 1 2 42.326 84.652 0.437 3.01 8 18.1 8.4
127 3 4 3 42.417 84.833 0.438 3.0 8 31.0 24.6
128 4 3 3 42.417 84.833 0.438 3.0 8 30.4 23.6
129 5 0 3 42.417 84.833 0.438 3.0 8 0.7 0.0
130 2 2 4 42.432 84.863 0.438 3.0 8 41.6 44.2
131 3 6 1 42.718 85.436 0.44 2.98 8 13.2 4.4
132 6 3 1 42.718 85.436 0.44 2.98 8 13.7 4.7
133 1 5 3 42.974 85.948 0.442 2.96 8 50.0 62.9
134 5 1 3 42.974 85.948 0.442 2.96 8 50.4 64.0
135 3 0 4 42.989 85.979 0.443 2.95 8 43.8 48.2
136 1 3 4 43.546 87.093 0.447 2.91 8 42.7 45.2
137 3 1 4 43.546 87.093 0.447 2.91 8 44.0 47.9
138 7 0 0 43.591 87.183 0.448 2.91 4 0.5 0.0
139 2 6 2 43.997 87.995 0.451 2.88 8 22.9 12.9
140 6 2 2 43.997 87.995 0.451 2.88 8 22.3 12.2
141 1 7 0 44.148 88.295 0.452 2.88 4 22.7 6.3
142 5 5 0 44.148 88.295 0.452 2.88 4 15.3 2.9
143 7 1 0 44.148 88.295 0.452 2.88 4 23.1 6.5
144 4 5 2 44.553 89.107 0.455 2.85 8 28.7 20.0
145 5 4 2 44.553 89.107 0.455 2.85 8 30.5 22.5
146 2 5 3 44.644 89.287 0.456 2.85 8 31.6 24.2
147 5 2 3 44.644 89.287 0.456 2.85 8 32.7 25.9
148 7 0 1 44.944 89.888 0.459 2.83 8 1.3 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 0 0 1 8.837 17.674 5.014 257.4 10.0 10.1 5.6
2 1 0 1 10.515 21.03 4.22089 168.0 6.6 6.6 5.6
3 1 1 1 11.969 23.938 3.71437 662.4 25.8 26.0 5.6
4 2 1 0 12.724 25.448 3.49721 99.2 3.9 3.9 5.6
5 2 0 1 14.467 28.934 3.08332 1257.0 49.0 49.1 5.6
6 2 1 1 15.577 31.155 2.86841 2564.6 100.0 100.0 5.6
7 2 2 0 16.177 32.354 2.76479 255.2 10.0 9.9 5.6
8 0 0 2 17.894 35.787 2.507 113.4 4.4 4.4 5.7
9 1 3 0 18.149 36.298 2.4729 782.9 30.5 30.4 5.7
10 2 2 1 18.551 37.102 2.4211 219.6 8.6 8.5 5.7
11 1 0 2 18.824 37.647 2.38732 147.7 5.8 5.7 5.7
12 3 0 1 19.454 38.908 2.31279 204.3 8.0 7.9 5.7
13 1 1 2 19.716 39.432 2.28329 68.1 2.7 2.6 5.7
14 1 3 1 20.323 40.646 2.21783 135.9 5.3 5.3 5.7
15 1 2 2 22.212 44.425 2.03755 357.4 13.9 13.8 5.7
16 2 3 1 22.765 45.53 1.99062 59.3 2.3 2.3 5.7
17 4 0 0 23.204 46.408 1.955 66.4 2.6 2.6 5.7
18 1 4 0 23.962 47.924 1.89663 206.9 8.1 7.9 5.7
19 2 2 2 24.504 49.008 1.85718 244.9 9.6 9.4 5.7
20 3 3 0 24.702 49.405 1.84319 191.0 7.4 7.3 5.7
21 4 0 1 25.018 50.035 1.82144 53.8 2.1 2.1 5.7
22 4 1 1 25.735 51.471 1.77396 287.4 11.2 11.0 5.8
23 1 3 2 25.946 51.892 1.76054 854.1 33.3 32.6 5.8
24 4 2 0 26.136 52.273 1.74861 296.3 11.6 11.3 5.8
25 3 3 1 26.439 52.878 1.73 192.0 7.5 7.3 5.8
26 2 4 1 27.809 55.619 1.65108 101.4 4.0 3.9 5.8
27 3 2 2 28.009 56.018 1.64025 81.3 3.2 3.1 5.8
28 1 1 3 28.781 57.563 1.59985 97.1 3.8 3.7 5.8
29 2 0 3 30.081 60.161 1.53682 98.4 3.8 3.7 5.8
30 1 5 0 30.15 60.299 1.53363 34.9 1.4 1.3 5.8
31 4 1 2 30.615 61.229 1.51255 27.1 1.1 1.0 5.8
32 1 2 3 30.717 61.435 1.50798 151.0 5.9 5.7 5.8
33 1 5 1 31.684 63.367 1.46656 182.4 7.1 6.8 5.9
34 2 4 2 32.485 64.97 1.4342 78.9 3.1 3.0 5.9
35 2 2 3 32.584 65.169 1.4303 152.4 5.9 5.7 5.9
36 3 0 3 33.194 66.388 1.40696 77.1 3.0 2.9 5.9
37 2 5 1 33.521 67.042 1.39482 276.7 10.8 10.3 5.9
38 3 1 3 33.798 67.596 1.38473 55.6 2.2 2.1 5.9
39 4 4 0 33.863 67.726 1.38239 123.9 4.8 4.6 5.9
40 3 5 0 35.055 70.109 1.34112 60.8 2.4 2.3 5.9
41 4 4 1 35.31 70.62 1.33267 93.8 3.7 3.5 5.9
42 3 4 2 35.485 70.97 1.32695 43.3 1.7 1.6 5.9
43 6 0 0 36.229 72.457 1.30333 138.0 5.4 5.1 5.9
44 6 1 0 36.81 73.619 1.2856 37.7 1.5 1.4 6.0
45 5 2 2 37.807 75.614 1.25656 47.5 1.9 1.7 6.0
46 1 4 3 37.9 75.801 1.25394 221.1 8.6 8.1 6.0
47 6 1 1 38.21 76.419 1.24532 28.4 1.1 1.0 6.0
48 3 3 3 38.472 76.945 1.23812 126.5 4.9 4.6 6.0
49 4 4 2 39.517 79.034 1.21055 41.7 1.6 1.5 6.0
50 6 2 1 39.914 79.828 1.20049 126.7 4.9 4.6 6.0
51 5 4 1 40.478 80.956 1.18659 84.3 3.3 3.1 6.1
52 3 5 2 40.645 81.291 1.18255 81.5 3.2 3.0 6.1
53 6 0 2 41.767 83.534 1.1564 110.5 4.3 4.0 6.1
54 2 2 4 42.432 84.863 1.14164 92.4 3.6 3.3 6.1
55 5 1 3 42.974 85.948 1.12999 175.1 6.8 6.3 6.1
56 3 1 4 43.546 87.093 1.11806 93.1 3.6 3.3 6.1
57 5 4 2 44.553 89.107 1.09793 42.5 1.7 1.5 6.2
58 5 2 3 44.644 89.287 1.09618 50.1 2.0 1.8 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)
|