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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GLAUCOCHROITE
2, t-monticellite, at 300'C, f-monticellite
CaMnSiO(4)
Orthorhombic P bnm Z = 4
R =0.024 NR =230
1 .3 .1990
Ref.Str.:
G.A. Lager, E.P. Meagher (1978)
* Amer. Mineral., 63, 365-377
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.924 alpha = 90.0
b = 11.178 beta = 90.0
c = 6.504 gamma = 90.0
Unit cell volume (cub. angs.) = 357.98
Molar volume ( cub.cm/mol.) = 53.91
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 1.16 Mn = 1.00
2 0.9797 0.2789 0.25 0.85 Ca = 1.00
3 0.415 0.0875 0.25 0.8 Si = 1.00
4 0.7452 0.0841 0.25 1.27 O = 1.00
5 0.2277 0.4542 0.25 0.92 O = 1.00
6 0.2827 0.153 0.05 1.6 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 0.9797 0.2789 0.25
3 3 0.415 0.0875 0.25
4 4 0.7452 0.0841 0.25
5 5 0.2277 0.4542 0.25
6 6 0.2827 0.153 0.05
7 2 0.0203 0.7211 0.75
8 3 0.585 0.9125 0.75
9 4 0.2548 0.9159 0.75
10 5 0.7723 0.5458 0.75
11 6 0.7173 0.847 0.95
12 1 0.0 0.0 0.5
13 6 0.7173 0.847 0.55
14 6 0.2827 0.153 0.45
15 1 0.5 0.5 0.0
16 2 0.5203 0.7789 0.25
17 3 0.085 0.5875 0.25
18 4 0.7548 0.5841 0.25
19 5 0.2723 0.9542 0.25
20 6 0.2173 0.653 0.05
21 2 0.4797 0.2211 0.75
22 3 0.915 0.4125 0.75
23 4 0.2452 0.4159 0.75
24 5 0.7277 0.0458 0.75
25 6 0.7827 0.347 0.95
26 1 0.5 0.5 0.5
27 6 0.7827 0.347 0.55
28 6 0.2173 0.653 0.45
X-ray density (g/cm cub.) = 3.47
MU (1/cm) = 250.384 Mass attenuation coefficient (cm**2/g) = 72.149
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Mn 2.724 6
2.2587 4
2.229 6
2.2587 4
2.229 6
2.1688 5
2.1688 5
2 Ca 2.88 6
2.4647 4
2.3089 5
2.4287 6
2.4287 6
2.3082 6
2.3082 6
3 Si 2.1 4
1.6263 4
1.6287 6
1.6287 6
1.6474 5
4 O 3.264 6
3.0479 6
2.7334 6
3.0479 6
2.7334 6
2.974 5
2.7442 5
5 O 3.264 6
2.974 4
2.7442 4
2.5754 6
3.1693 6
3.1693 6
2.5754 6
6 O 3.264 5
2.7334 4
3.0479 4
2.6016 6
2.5754 5
3.1693 5
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 0 2 0 9.209 18.418 0.089 75.16 2 66.7 522.1
2 1 1 0 11.449 22.898 0.111 47.87 4 30.2 136.2
3 0 2 1 12.182 24.363 0.118 42.04 4 42.2 234.0
4 1 0 1 13.17 26.34 0.127 35.67 4 30.6 104.4
5 1 1 1 13.974 27.948 0.135 31.46 8 40.3 319.5
6 1 2 0 14.01 28.021 0.135 31.29 4 33.7 110.7
7 0 0 2 15.965 31.93 0.154 23.65 2 32.9 39.9
8 1 2 1 16.167 32.333 0.156 23.02 8 20.3 59.4
9 1 3 0 17.52 35.04 0.168 19.33 4 118.2 842.3
10 0 2 2 18.555 37.111 0.178 17.04 4 69.0 253.2
11 0 4 0 18.668 37.335 0.179 16.82 2 59.2 91.9
12 1 3 1 19.327 38.655 0.185 15.57 8 80.8 634.4
13 1 1 2 19.828 39.656 0.19 14.72 8 112.1 1153.5
14 0 4 1 20.388 40.776 0.195 13.83 4 57.7 144.0
15 2 0 0 21.303 42.607 0.203 12.54 2 63.2 78.2
16 1 2 2 21.495 42.99 0.205 12.29 8 41.3 130.9
17 1 4 0 21.594 43.189 0.206 12.16 4 52.7 105.4
18 2 1 0 21.84 43.68 0.208 11.86 4 41.5 63.6
19 1 4 1 23.134 46.269 0.22 10.41 8 6.4 2.6
20 2 1 1 23.367 46.734 0.222 10.18 8 31.4 62.5
21 2 2 0 23.39 46.781 0.222 10.15 4 15.7 7.8
22 1 3 2 24.065 48.13 0.228 9.52 8 46.9 130.9
23 2 2 1 24.843 49.687 0.235 8.86 8 18.8 19.5
24 0 4 2 24.962 49.925 0.236 8.76 4 28.4 22.1
25 2 3 0 25.814 51.628 0.243 8.12 4 17.7 7.9
26 1 5 0 26.066 52.132 0.246 7.94 4 53.0 69.5
27 0 2 3 26.265 52.53 0.247 7.8 4 8.4 1.7
28 1 0 3 26.795 53.589 0.252 7.46 4 16.2 6.1
29 2 0 2 27.109 54.217 0.255 7.26 4 10.0 2.3
30 2 3 1 27.171 54.343 0.255 7.22 8 3.2 0.5
31 1 1 3 27.248 54.496 0.256 7.18 8 37.3 62.4
32 1 4 2 27.352 54.704 0.257 7.11 8 3.9 0.7
33 1 5 1 27.414 54.829 0.257 7.08 8 22.8 23.1
34 2 1 2 27.558 55.117 0.259 6.99 8 16.3 11.6
35 1 2 3 28.578 57.157 0.267 6.44 8 28.0 31.4
36 0 6 0 28.693 57.386 0.268 6.38 2 16.8 2.8
37 2 2 2 28.879 57.759 0.27 6.29 8 126.6 629.4
38 2 4 0 28.96 57.919 0.271 6.25 4 110.3 237.2
39 0 6 1 29.962 59.924 0.279 5.79 4 66.8 80.6
40 2 4 1 30.221 60.443 0.281 5.68 8 48.0 81.5
41 1 3 3 30.712 61.425 0.285 5.48 8 62.7 134.5
42 1 6 0 30.886 61.772 0.287 5.41 4 26.9 12.2
43 2 3 2 31.0 62.001 0.288 5.37 8 11.0 4.1
44 1 5 2 31.224 62.449 0.29 5.28 8 67.9 152.0
45 0 4 3 31.478 62.957 0.292 5.19 4 68.6 76.3
46 1 6 1 32.103 64.205 0.297 4.97 8 7.0 1.5
47 2 5 0 32.713 65.427 0.302 4.77 4 1.3 0.0
48 0 0 4 33.374 66.748 0.308 4.57 2 165.9 196.4
49 3 1 0 33.422 66.844 0.308 4.56 4 65.4 60.8
50 1 4 3 33.564 67.128 0.309 4.52 8 16.6 7.7
51 0 6 2 33.595 67.19 0.309 4.51 4 140.4 277.6
52 2 1 3 33.747 67.494 0.311 4.47 8 18.6 9.7
53 2 4 2 33.839 67.678 0.311 4.44 8 47.0 61.3
54 2 5 1 33.894 67.788 0.312 4.43 8 31.1 26.7
55 3 0 1 34.197 68.395 0.314 4.35 4 8.2 0.9
56 3 1 1 34.591 69.182 0.317 4.25 8 41.2 45.0
57 3 2 0 34.609 69.218 0.317 4.24 4 30.6 12.4
58 2 2 3 34.929 69.857 0.32 4.16 8 12.2 3.9
59 0 2 4 34.953 69.906 0.32 4.16 4 44.4 25.6
60 1 6 2 35.618 71.236 0.326 4.0 8 0.8 0.0
61 3 2 1 35.76 71.519 0.327 3.97 8 25.6 16.2
62 1 1 4 35.79 71.58 0.327 3.96 8 21.3 11.2
63 1 7 0 36.076 72.152 0.329 3.9 4 106.4 137.9
64 3 3 0 36.548 73.095 0.333 3.81 4 61.0 44.2
65 2 3 3 36.86 73.72 0.335 3.75 8 13.2 4.1
66 1 2 4 36.943 73.885 0.336 3.73 8 3.6 0.3
67 2 6 0 37.019 74.039 0.337 3.72 4 15.5 2.8
68 1 5 3 37.066 74.133 0.337 3.71 8 12.3 3.5
69 1 7 1 37.207 74.415 0.338 3.68 8 5.6 0.7
70 2 5 2 37.33 74.659 0.339 3.66 8 19.5 8.7
71 3 3 1 37.674 75.348 0.342 3.6 8 31.8 22.8
72 3 1 2 38.0 76.0 0.344 3.54 8 56.7 71.1
73 2 6 1 38.14 76.281 0.345 3.52 8 19.6 8.4
74 1 3 4 38.835 77.671 0.351 3.41 8 71.5 108.8
75 3 2 2 39.129 78.258 0.353 3.37 8 60.2 76.2
76 3 4 0 39.198 78.397 0.353 3.36 4 45.3 21.5
77 0 6 3 39.274 78.548 0.354 3.35 4 41.3 17.9
78 2 4 3 39.504 79.007 0.356 3.32 8 24.9 12.9
79 0 4 4 39.527 79.054 0.356 3.32 4 54.6 30.8
80 0 8 0 39.804 79.607 0.358 3.28 2 34.8 6.2
81 3 4 1 40.3 80.601 0.362 3.22 8 32.5 21.2
82 1 7 2 40.536 81.072 0.363 3.19 8 9.0 1.6
83 0 8 1 40.902 81.803 0.366 3.15 4 1.5 0.0
84 3 3 2 40.991 81.982 0.367 3.14 8 17.2 5.8
85 1 6 3 41.192 82.383 0.368 3.12 8 16.7 5.5
86 2 0 4 41.242 82.484 0.369 3.11 4 67.2 43.9
87 1 4 4 41.442 82.884 0.37 3.09 8 16.0 5.0
88 2 6 2 41.448 82.895 0.37 3.09 8 49.8 47.8
89 2 1 4 41.612 83.224 0.371 3.08 8 22.1 9.4
90 1 8 0 41.715 83.431 0.372 3.07 4 3.9 0.1
91 2 7 0 41.885 83.771 0.373 3.05 4 16.8 2.7
92 3 5 0 42.537 85.073 0.378 2.99 4 20.2 3.8
93 2 2 4 42.718 85.436 0.379 2.98 8 7.3 1.0
94 1 8 1 42.804 85.608 0.38 2.97 8 6.1 0.7
95 2 5 3 42.837 85.674 0.38 2.97 8 28.0 14.5
96 2 7 1 42.973 85.947 0.381 2.96 8 7.6 1.1
97 3 0 3 43.119 86.238 0.382 2.94 4 26.7 6.6
98 3 1 3 43.487 86.973 0.385 2.92 8 23.9 10.4
99 3 4 2 43.572 87.144 0.385 2.91 8 22.0 8.8
100 3 5 1 43.623 87.246 0.386 2.91 8 12.7 2.9
101 0 8 2 44.166 88.333 0.389 2.87 4 63.0 35.7
102 2 3 4 44.555 89.109 0.392 2.85 8 12.8 2.9
103 3 2 3 44.588 89.176 0.392 2.85 8 16.1 4.6
104 1 5 4 44.753 89.506 0.394 2.84 8 37.7 25.2
105 0 2 5 44.911 89.821 0.395 2.83 4 31.5 8.8
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 2 0 9.209 18.418 5.589 522.1 45.3 46.1 5.6
2 1 1 0 11.449 22.898 4.50617 136.2 11.8 12.0 5.6
3 0 2 1 12.182 24.363 4.23893 234.0 20.3 20.6 5.6
4 1 0 1 13.17 26.34 3.92583 104.4 9.1 9.2 5.6
5 1 1 1 13.974 27.948 3.70403 319.5 27.7 28.0 5.6
6 1 2 0 14.01 28.021 3.69465 110.7 9.6 9.7 5.6
7 0 0 2 15.965 31.93 3.252 39.9 3.5 3.5 5.6
8 1 2 1 16.167 32.333 3.21251 59.4 5.2 5.2 5.6
9 1 3 0 17.52 35.04 2.97122 842.3 73.0 73.3 5.7
10 0 2 2 18.555 37.111 2.81081 253.2 22.0 22.0 5.7
11 0 4 0 18.668 37.335 2.7945 91.9 8.0 8.0 5.7
12 1 3 1 19.327 38.655 2.70256 634.4 55.0 55.1 5.7
13 1 1 2 19.828 39.656 2.63701 1153.5 100.0 100.0 5.7
14 0 4 1 20.388 40.776 2.56754 144.0 12.5 12.5 5.7
15 2 0 0 21.303 42.607 2.462 78.2 6.8 6.8 5.7
16 1 2 2 21.495 42.99 2.44109 130.9 11.4 11.3 5.7
17 1 4 0 21.594 43.189 2.43038 105.4 9.1 9.1 5.7
18 2 1 0 21.84 43.68 2.40437 63.6 5.5 5.5 5.7
19 2 1 1 23.367 46.734 2.2552 70.3 6.1 6.0 5.7
20 1 3 2 24.065 48.13 2.19353 130.9 11.3 11.2 5.7
21 2 2 1 24.843 49.687 2.12896 19.5 1.7 1.7 5.7
22 0 4 2 24.962 49.925 2.11946 22.1 1.9 1.9 5.7
23 1 5 0 26.066 52.132 2.03562 69.5 6.0 5.9 5.8
24 1 1 3 27.248 54.496 1.95365 62.4 5.4 5.3 5.8
25 1 5 1 27.414 54.829 1.94269 23.1 2.0 2.0 5.8
26 2 1 2 27.558 55.117 1.93333 11.6 1.0 1.0 5.8
27 1 2 3 28.578 57.157 1.86985 31.4 2.7 2.7 5.8
28 2 2 2 28.879 57.759 1.85201 629.4 54.6 53.4 5.8
29 2 4 0 28.96 57.919 1.84733 237.2 20.6 20.1 5.8
30 0 6 1 29.962 59.924 1.79098 80.6 7.0 6.8 5.8
31 2 4 1 30.221 60.443 1.77704 81.5 7.1 6.9 5.8
32 1 3 3 30.712 61.425 1.75134 134.5 11.7 11.4 5.8
33 1 6 0 30.886 61.772 1.74245 12.2 1.1 1.0 5.8
34 1 5 2 31.224 62.449 1.72546 152.0 13.2 12.8 5.8
35 0 4 3 31.478 62.957 1.71295 76.3 6.6 6.4 5.9
36 0 0 4 33.374 66.748 1.626 196.4 17.0 16.4 5.9
37 3 1 0 33.422 66.844 1.62392 60.8 5.3 5.1 5.9
38 0 6 2 33.595 67.19 1.61653 277.6 24.1 23.2 5.9
39 2 4 2 33.839 67.678 1.60625 61.3 5.3 5.1 5.9
40 2 5 1 33.894 67.788 1.60396 26.7 2.3 2.2 5.9
41 3 1 1 34.591 69.182 1.57555 57.3 5.0 4.8 5.9
42 0 2 4 34.953 69.906 1.56127 29.5 2.6 2.5 5.9
43 3 2 1 35.76 71.519 1.5306 16.2 1.4 1.3 5.9
44 1 7 0 36.076 72.152 1.51898 137.9 12.0 11.4 5.9
45 3 3 0 36.548 73.095 1.50206 44.2 3.8 3.7 6.0
46 3 3 1 37.674 75.348 1.46353 22.8 2.0 1.9 6.0
47 3 1 2 38.0 76.0 1.45285 71.1 6.2 5.8 6.0
48 1 3 4 38.835 77.671 1.42638 108.8 9.4 8.9 6.0
49 3 2 2 39.129 78.258 1.41738 76.2 6.6 6.2 6.0
50 3 4 0 39.198 78.397 1.41527 21.5 1.9 1.8 6.0
51 0 6 3 39.274 78.548 1.41298 17.9 1.5 1.5 6.0
52 0 4 4 39.527 79.054 1.40541 43.7 3.8 3.6 6.0
53 3 4 1 40.3 80.601 1.38291 21.2 1.8 1.7 6.1
54 2 0 4 41.242 82.484 1.3568 43.9 3.8 3.6 6.1
55 2 6 2 41.448 82.895 1.35128 52.8 4.6 4.3 6.1
56 2 5 3 42.837 85.674 1.31554 14.5 1.3 1.2 6.1
57 0 8 2 44.166 88.333 1.28377 35.7 3.1 2.8 6.2
58 1 5 4 44.753 89.506 1.27045 25.2 2.2 2.0 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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