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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SPINEL
6, analogue, modified
Co(2)SiO(4)
Orthorhombic I mma Z = 8
R =0.032 NR =485
22 .8 .1990
Ref.Str.:
Morimoto N., Tokonami M., Watanabe M., Koto K. (1974)
* Amer. Mineral., 59, 475-485
Reserv:
See U(jj) in the original
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.753 alpha = 90.0
b = 11.524 beta = 90.0
c = 8.34 gamma = 90.0
Unit cell volume (cub. angs.) = 552.92
Molar volume ( cub.cm/mol.) = 41.63
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.0 0.4 Co = 1.00
2 0.0 0.25 0.9714 0.49 Co = 1.00
3 0.25 0.1241 0.25 0.48 Co = 1.00
4 0.0 0.1211 0.6169 0.35 Si = 1.00
5 0.0 0.25 0.2175 0.55 O = 1.00
6 0.0 0.25 0.7154 0.51 O = 1.00
7 0.0 0.9859 0.2567 0.66 O = 1.00
8 0.2663 0.1227 0.9917 0.55 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.0 0.25 0.9714
3 3 0.25 0.1241 0.25
4 4 0.0 0.1211 0.6169
5 5 0.0 0.25 0.2175
6 6 0.0 0.25 0.7154
7 7 0.0 0.9859 0.2567
8 8 0.2663 0.1227 0.9917
9 1 0.5 0.0 0.5
10 2 0.5 0.75 0.4714
11 3 0.25 0.8759 0.75
12 4 0.5 0.8789 0.1169
13 5 0.5 0.75 0.7175
14 6 0.5 0.75 0.2154
15 7 0.5 0.0141 0.7567
16 8 0.2337 0.8773 0.4917
17 3 0.75 0.1241 0.25
18 8 0.7337 0.1227 0.9917
19 3 0.75 0.8759 0.75
20 8 0.7663 0.8773 0.4917
21 2 0.5 0.25 0.5286
22 4 0.5 0.1211 0.8831
23 5 0.5 0.25 0.2825
24 6 0.5 0.25 0.7846
25 7 0.5 0.9859 0.2433
26 8 0.7663 0.1227 0.5083
27 2 0.0 0.75 0.0286
28 4 0.0 0.8789 0.3831
29 5 0.0 0.75 0.7825
30 6 0.0 0.75 0.2846
31 7 0.0 0.0141 0.7433
32 8 0.7337 0.8773 0.0083
33 8 0.2337 0.1227 0.5083
34 8 0.2663 0.8773 0.0083
35 1 0.0 0.5 0.0
36 3 0.75 0.3759 0.25
37 4 0.0 0.3789 0.6169
38 7 0.0 0.5141 0.2567
39 8 0.7337 0.3773 0.9917
40 1 0.5 0.5 0.5
41 3 0.75 0.6241 0.75
42 4 0.5 0.6211 0.1169
43 7 0.5 0.4859 0.7567
44 8 0.7663 0.6227 0.4917
45 3 0.25 0.3759 0.25
46 8 0.2663 0.3773 0.9917
47 3 0.25 0.6241 0.75
48 8 0.2337 0.6227 0.4917
49 4 0.5 0.3789 0.8831
50 7 0.5 0.5141 0.2433
51 8 0.2337 0.3773 0.5083
52 4 0.0 0.6211 0.3831
53 7 0.0 0.4859 0.7433
54 8 0.2663 0.6227 0.0083
55 8 0.7663 0.3773 0.5083
56 8 0.7337 0.6227 0.0083
X-ray density (g/cm cub.) = 5.04
MU (1/cm) = 944.623 Mass attenuation coefficient (cm**2/g) = 187.332
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Co 2.568 6
2.147 7
2.086 8
2.086 8
2.147 7
2.086 8
2.086 8
2 Co 2.568 6
2.0525 5
2.135 6
2.1279 8
2.1279 8
2.1279 8
2.1279 8
3 Co 2.568 6
2.0608 5
2.1467 7
2.1563 8
2.0608 5
2.1467 7
2.1563 8
4 Si 2.1 4
1.6975 6
1.6212 8
1.6223 7
1.6212 8
5 O 3.264 12
3.061 7
2.8365 8
2.8365 8
2.9271 5
2.9271 5
3.1371 8
3.1371 8
3.061 7
2.8365 8
2.8365 8
3.1371 8
3.1371 8
6 O 3.264 12
3.132 8
3.132 8
2.9338 6
2.9338 6
2.635 8
2.7285 7
2.635 8
3.132 8
3.132 8
2.635 8
2.7285 7
2.635 8
7 O 3.264 12
3.061 5
3.1172 8
2.6861 8
3.1172 8
2.6861 8
2.8787 7
2.8787 7
2.9489 8
2.7285 6
2.8645 8
2.9489 8
2.8645 8
8 O 3.264 12
2.8365 5
3.132 6
3.1172 7
2.6861 7
2.689 8
3.064 8
3.1371 5
2.635 6
2.9489 7
2.8645 7
2.8314 8
2.934 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 0 1 1 6.546 13.093 0.074 150.9 4 55.8 615.1
2 0 2 0 7.682 15.365 0.087 108.96 2 9.6 6.5
3 1 0 1 9.361 18.722 0.106 72.67 4 88.2 739.2
4 0 0 2 10.645 21.29 0.12 55.71 2 8.7 2.8
5 1 2 1 12.154 24.308 0.137 42.24 8 4.0 1.7
6 0 3 1 12.754 25.509 0.143 38.17 4 70.0 244.7
7 0 2 2 13.18 26.361 0.148 35.61 4 3.5 0.6
8 1 1 2 13.753 27.505 0.154 32.55 8 53.1 240.2
9 0 4 0 15.508 31.015 0.174 25.18 2 85.3 119.7
10 2 0 0 15.532 31.065 0.174 25.09 2 84.9 118.3
11 0 1 3 16.56 33.121 0.185 21.85 4 196.9 1108.2
12 2 1 1 16.92 33.841 0.189 20.85 8 156.9 1343.2
13 2 2 0 17.415 34.831 0.194 19.58 4 1.0 0.0
14 1 3 2 17.682 35.365 0.197 18.94 8 68.7 233.9
15 1 0 3 17.923 35.845 0.2 18.39 4 180.5 783.8
16 1 4 1 18.237 36.475 0.203 17.7 8 209.5 2032.6
17 0 4 2 18.964 37.928 0.211 16.24 4 111.1 262.2
18 2 0 2 18.985 37.969 0.211 16.2 4 125.6 334.6
19 1 2 3 19.604 39.208 0.218 15.09 8 16.8 11.1
20 0 3 3 20.0 40.001 0.222 14.44 4 109.1 224.7
21 0 5 1 20.288 40.575 0.225 13.98 4 92.0 155.0
22 2 3 1 20.307 40.615 0.225 13.95 8 133.2 648.1
23 2 2 2 20.592 41.184 0.228 13.53 8 1.9 0.1
24 0 0 4 21.681 43.362 0.24 12.05 2 322.6 820.7
25 2 4 0 22.235 44.47 0.246 11.39 4 343.6 1759.0
26 2 1 3 23.022 46.044 0.254 10.53 8 29.8 24.4
27 0 2 4 23.134 46.268 0.255 10.41 4 27.7 10.4
28 1 1 4 23.491 46.981 0.259 10.06 8 59.5 93.2
29 0 6 0 23.644 47.287 0.26 9.91 2 25.8 4.3
30 1 5 2 23.869 47.739 0.263 9.7 8 49.8 63.1
31 1 4 3 24.058 48.115 0.265 9.53 8 90.1 202.3
32 3 0 1 24.34 48.681 0.268 9.28 4 94.5 108.4
33 2 4 2 24.903 49.806 0.273 8.81 8 7.0 1.1
34 1 6 1 25.644 51.288 0.281 8.24 8 8.4 1.5
35 3 2 1 25.677 51.354 0.281 8.21 8 1.6 0.1
36 0 5 3 25.73 51.46 0.282 8.18 4 107.2 122.9
37 2 3 3 25.746 51.492 0.282 8.16 8 95.1 193.1
38 2 5 1 25.983 51.966 0.284 8.0 8 84.5 149.3
39 1 3 4 26.178 52.356 0.286 7.86 8 74.6 114.6
40 0 6 2 26.202 52.405 0.287 7.84 4 3.8 0.2
41 3 1 2 26.56 53.12 0.29 7.61 8 36.9 27.0
42 0 4 4 27.132 54.263 0.296 7.25 4 38.4 14.0
43 2 0 4 27.147 54.295 0.296 7.24 4 87.9 73.2
44 0 1 5 27.815 55.629 0.303 6.85 4 46.4 19.3
45 2 2 4 28.389 56.779 0.309 6.54 8 17.6 5.3
46 0 7 1 28.484 56.969 0.31 6.49 4 53.8 24.5
47 1 0 5 28.739 57.478 0.312 6.36 4 136.2 154.3
48 2 6 0 28.831 57.663 0.313 6.31 4 4.5 0.2
49 3 3 2 29.043 58.086 0.315 6.21 8 55.4 49.9
50 3 0 3 29.207 58.415 0.317 6.13 4 165.4 219.5
51 3 4 1 29.425 58.85 0.319 6.03 8 140.1 309.8
52 1 2 5 29.938 59.875 0.324 5.8 8 18.6 5.3
53 0 3 5 30.229 60.458 0.327 5.68 4 127.7 121.1
54 1 6 3 30.365 60.73 0.328 5.62 8 5.9 0.5
55 3 2 3 30.395 60.789 0.328 5.61 8 13.6 2.7
56 2 5 3 30.669 61.337 0.331 5.5 8 65.9 62.4
57 1 5 4 31.055 62.109 0.335 5.35 8 67.0 62.8
58 2 6 2 31.091 62.182 0.335 5.33 8 5.9 0.5
59 1 7 2 31.369 62.738 0.338 5.23 8 42.1 24.3
60 2 4 4 31.927 63.855 0.343 5.03 8 353.9 1648.7
61 0 8 0 32.326 64.651 0.347 4.9 2 370.3 439.3
62 4 0 0 32.382 64.765 0.348 4.88 2 373.3 444.8
63 2 1 5 32.547 65.094 0.349 4.83 8 85.0 91.3
64 0 7 3 32.941 65.882 0.353 4.7 4 164.0 165.4
65 0 6 4 33.043 66.087 0.354 4.67 4 18.6 2.1
66 2 7 1 33.158 66.317 0.355 4.64 8 101.0 123.7
67 4 1 1 33.2 66.401 0.355 4.62 8 31.1 11.7
68 3 1 4 33.354 66.709 0.357 4.58 8 47.2 26.7
69 1 4 5 33.378 66.755 0.357 4.57 8 31.3 11.7
70 4 2 0 33.504 67.009 0.358 4.54 4 5.2 0.2
71 0 0 6 33.653 67.306 0.36 4.49 2 27.8 2.3
72 3 5 2 33.657 67.314 0.36 4.49 8 42.2 20.9
73 3 4 3 33.808 67.617 0.361 4.45 8 47.5 26.2
74 1 8 1 33.981 67.963 0.363 4.4 8 50.8 29.8
75 0 8 2 34.453 68.907 0.367 4.28 4 11.2 0.7
76 4 0 2 34.508 69.017 0.368 4.27 4 1.5 0.0
77 0 5 5 34.753 69.507 0.37 4.2 4 126.3 87.8
78 0 2 6 34.754 69.508 0.37 4.2 4 10.3 0.6
79 2 3 5 34.767 69.534 0.37 4.2 8 7.5 0.6
80 1 1 6 35.03 70.061 0.373 4.14 8 57.0 35.2
81 3 6 1 35.105 70.21 0.373 4.12 8 5.8 0.4
82 4 3 1 35.4 70.801 0.376 4.05 8 41.1 17.9
83 3 3 4 35.55 71.1 0.377 4.02 8 55.7 32.6
84 4 2 2 35.597 71.195 0.378 4.01 8 3.0 0.1
85 2 8 0 36.729 73.459 0.388 3.77 4 52.5 13.6
86 4 4 0 36.769 73.539 0.389 3.76 4 54.5 14.6
87 1 3 6 37.181 74.363 0.392 3.69 8 19.6 3.7
88 2 7 3 37.311 74.621 0.393 3.66 8 0.8 0.0
89 4 1 3 37.351 74.701 0.394 3.66 8 123.8 146.7
90 2 6 4 37.408 74.815 0.394 3.65 8 31.1 9.2
91 0 9 1 37.49 74.98 0.395 3.63 4 16.0 1.2
92 1 7 4 37.663 75.325 0.397 3.6 8 35.1 11.6
93 3 0 5 37.738 75.475 0.397 3.59 4 132.5 82.4
94 0 4 6 37.973 75.945 0.399 3.55 4 107.4 53.5
95 2 0 6 37.986 75.972 0.4 3.55 4 72.9 24.7
96 1 8 3 38.094 76.189 0.4 3.53 8 116.3 124.9
97 2 8 2 38.749 77.498 0.406 3.43 8 104.5 98.0
98 1 6 5 38.764 77.529 0.406 3.42 8 7.5 0.5
99 4 4 2 38.789 77.577 0.407 3.42 8 92.0 75.7
100 3 2 5 38.791 77.581 0.407 3.42 8 16.4 2.4
101 2 5 5 39.036 78.072 0.409 3.38 8 6.4 0.4
102 2 2 6 39.037 78.073 0.409 3.38 8 9.5 0.8
103 3 6 3 39.17 78.341 0.41 3.37 8 3.0 0.1
104 4 3 3 39.454 78.909 0.412 3.33 8 73.7 47.3
105 4 5 1 39.644 79.287 0.414 3.3 8 53.5 24.7
106 3 5 4 39.787 79.575 0.415 3.28 8 51.5 22.8
107 1 9 2 40.044 80.089 0.418 3.25 8 24.1 4.9
108 3 7 2 40.07 80.141 0.418 3.25 8 35.9 11.0
109 0 8 4 40.537 81.074 0.422 3.19 4 180.4 135.8
110 0 1 7 40.539 81.078 0.422 3.19 4 77.4 25.0
111 4 0 4 40.589 81.178 0.422 3.18 4 180.9 136.4
112 0 7 5 41.102 82.204 0.427 3.13 4 55.6 12.6
113 1 0 7 41.318 82.636 0.429 3.1 4 35.8 5.2
114 1 5 6 41.364 82.728 0.429 3.1 8 15.1 1.9
115 0 9 3 41.477 82.953 0.43 3.09 4 91.6 33.9
116 4 2 4 41.623 83.245 0.431 3.07 8 16.3 2.1
117 2 9 1 41.677 83.353 0.432 3.07 8 96.3 74.5
118 3 4 5 41.905 83.81 0.434 3.05 8 6.7 0.4
119 0 10 0 41.945 83.89 0.434 3.04 2 16.5 0.5
120 4 6 0 41.996 83.993 0.434 3.04 4 16.4 1.1
121 2 4 6 42.147 84.294 0.436 3.02 8 8.0 0.5
122 1 2 7 42.348 84.696 0.437 3.01 8 33.7 8.9
123 3 8 1 42.465 84.93 0.438 3.0 8 55.3 24.0
124 5 0 1 42.516 85.033 0.439 2.99 4 22.9 2.1
125 0 3 7 42.602 85.204 0.439 2.99 4 11.7 0.5
126 0 6 6 43.161 86.323 0.444 2.94 4 14.0 0.8
127 3 1 6 43.447 86.893 0.446 2.92 8 53.7 22.0
128 1 10 1 43.466 86.931 0.447 2.92 8 9.0 0.6
129 5 2 1 43.543 87.086 0.447 2.91 8 1.7 0.0
130 4 5 3 43.584 87.168 0.448 2.91 8 72.3 39.8
131 0 10 2 43.905 87.811 0.45 2.89 4 11.3 0.5
132 4 6 2 43.957 87.913 0.451 2.89 8 3.7 0.1
133 5 1 2 44.242 88.483 0.453 2.87 8 30.9 7.1
134 2 8 4 44.664 89.327 0.456 2.85 8 68.1 34.5
135 2 1 7 44.665 89.331 0.456 2.85 8 60.2 27.0
136 4 4 4 44.702 89.404 0.457 2.84 8 36.9 10.1
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 1 1 6.546 13.093 6.7563 615.1 30.3 30.8 5.6
2 1 0 1 9.361 18.722 4.7356 739.2 36.4 36.9 5.6
3 0 3 1 12.754 25.509 3.48903 244.7 12.0 12.2 5.6
4 1 1 2 13.753 27.505 3.24013 240.2 11.8 11.9 5.6
5 0 4 0 15.508 31.015 2.881 238.1 11.7 11.8 5.6
6 0 1 3 16.56 33.121 2.70248 1108.2 54.5 54.7 5.6
7 2 1 1 16.92 33.841 2.64662 1343.2 66.1 66.2 5.7
8 1 3 2 17.682 35.365 2.53598 233.9 11.5 11.5 5.7
9 1 0 3 17.923 35.845 2.50308 783.8 38.6 38.6 5.7
10 1 4 1 18.237 36.475 2.4613 2032.6 100.0 100.0 5.7
11 2 0 2 18.985 37.969 2.3678 596.8 29.4 29.3 5.7
12 0 3 3 20.0 40.001 2.2521 224.7 11.1 11.0 5.7
13 2 3 1 20.307 40.615 2.21946 803.1 39.5 39.4 5.7
14 0 0 4 21.681 43.362 2.085 820.7 40.4 40.1 5.7
15 2 4 0 22.235 44.47 2.03558 1759.0 86.5 85.8 5.7
16 2 1 3 23.022 46.044 1.96959 24.4 1.2 1.2 5.7
17 1 1 4 23.491 46.981 1.93248 93.2 4.6 4.5 5.7
18 1 5 2 23.869 47.739 1.90357 63.1 3.1 3.1 5.7
19 1 4 3 24.058 48.115 1.88953 202.3 10.0 9.8 5.7
20 3 0 1 24.34 48.681 1.8689 108.4 5.3 5.3 5.7
21 2 3 3 25.746 51.492 1.77326 316.0 15.5 15.3 5.8
22 2 5 1 25.983 51.966 1.75822 149.3 7.3 7.2 5.8
23 1 3 4 26.178 52.356 1.74603 114.7 5.6 5.5 5.8
24 3 1 2 26.56 53.12 1.72269 27.0 1.3 1.3 5.8
25 2 0 4 27.147 54.295 1.68817 87.2 4.3 4.2 5.8
26 0 7 1 28.484 56.969 1.61512 24.5 1.2 1.2 5.8
27 1 0 5 28.739 57.478 1.60202 154.3 7.6 7.4 5.8
28 3 3 2 29.043 58.086 1.58669 49.9 2.5 2.4 5.8
29 3 0 3 29.207 58.415 1.57853 219.5 10.8 10.5 5.8
30 3 4 1 29.425 58.85 1.5679 309.8 15.2 14.8 5.8
31 0 3 5 30.229 60.458 1.52999 121.1 6.0 5.8 5.8
32 2 5 3 30.669 61.337 1.51013 62.4 3.1 3.0 5.8
33 1 5 4 31.055 62.109 1.49321 62.8 3.1 3.0 5.8
34 1 7 2 31.369 62.738 1.47975 24.3 1.2 1.2 5.9
35 2 4 4 31.927 63.855 1.45653 1648.7 81.1 78.4 5.9
36 0 8 0 32.326 64.651 1.4405 439.3 21.6 20.9 5.9
37 4 0 0 32.382 64.765 1.43825 444.8 21.9 21.1 5.9
38 2 1 5 32.547 65.094 1.43177 91.3 4.5 4.3 5.9
39 0 7 3 32.941 65.882 1.41654 165.4 8.1 7.8 5.9
40 2 7 1 33.158 66.317 1.40831 123.7 6.1 5.9 5.9
41 3 1 4 33.354 66.709 1.40098 38.5 1.9 1.8 5.9
42 3 5 2 33.657 67.314 1.38985 23.2 1.1 1.1 5.9
43 3 4 3 33.808 67.617 1.38436 26.2 1.3 1.2 5.9
44 1 8 1 33.981 67.963 1.37815 29.8 1.5 1.4 5.9
45 0 5 5 34.753 69.507 1.35126 89.0 4.4 4.2 5.9
46 1 1 6 35.03 70.061 1.34193 35.2 1.7 1.7 5.9
47 3 3 4 35.55 71.1 1.32485 32.6 1.6 1.5 5.9
48 4 1 3 37.351 74.701 1.26964 146.7 7.2 6.8 6.0
49 3 0 5 37.738 75.475 1.25853 82.4 4.1 3.8 6.0
50 0 4 6 37.973 75.945 1.25191 78.2 3.8 3.6 6.0
51 1 8 3 38.094 76.189 1.24851 124.9 6.1 5.8 6.0
52 2 8 2 38.749 77.498 1.23065 98.5 4.8 4.6 6.0
53 4 4 2 38.789 77.577 1.2296 78.1 3.8 3.6 6.0
54 4 3 3 39.454 78.909 1.21215 47.3 2.3 2.2 6.0
55 4 5 1 39.644 79.287 1.20732 24.7 1.2 1.1 6.0
56 3 5 4 39.787 79.575 1.20368 22.8 1.1 1.1 6.0
57 0 8 4 40.537 81.074 1.18516 160.8 7.9 7.4 6.1
58 4 0 4 40.589 81.178 1.1839 136.4 6.7 6.3 6.1
59 0 9 3 41.477 82.953 1.16301 33.9 1.7 1.6 6.1
60 2 9 1 41.677 83.353 1.15844 74.5 3.7 3.4 6.1
61 3 8 1 42.465 84.93 1.14092 24.0 1.2 1.1 6.1
62 3 1 6 43.447 86.893 1.12012 22.6 1.1 1.0 6.1
63 4 5 3 43.584 87.168 1.11729 39.8 2.0 1.8 6.2
64 2 8 4 44.664 89.327 1.09579 61.5 3.0 2.8 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)
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