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 ***
***********************
GLAUCOCHROITE
3, t-monticellite, at 800'C, f-monticellite
CaMnSiO(4)
Orthorhombic P bnm Z = 4
R =0.028 NR =201
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 = 4.953 alpha = 90.0
b = 11.237 beta = 90.0
c = 6.543 gamma = 90.0
Unit cell volume (cub. angs.) = 364.16
Molar volume ( cub.cm/mol.) = 54.84
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 2.51 Mn = 1.00
2 0.9806 0.2802 0.25 1.9 Ca = 1.00
3 0.4153 0.0895 0.25 1.72 Si = 1.00
4 0.7378 0.084 0.25 2.33 O = 1.00
5 0.2311 0.4549 0.25 2.2 O = 1.00
6 0.2831 0.1539 0.056 2.22 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 0.9806 0.2802 0.25
3 3 0.4153 0.0895 0.25
4 4 0.7378 0.084 0.25
5 5 0.2311 0.4549 0.25
6 6 0.2831 0.1539 0.056
7 2 0.0194 0.7198 0.75
8 3 0.5847 0.9105 0.75
9 4 0.2622 0.916 0.75
10 5 0.7689 0.5451 0.75
11 6 0.7169 0.8461 0.944
12 1 0.0 0.0 0.5
13 6 0.7169 0.8461 0.556
14 6 0.2831 0.1539 0.444
15 1 0.5 0.5 0.0
16 2 0.5194 0.7802 0.25
17 3 0.0847 0.5895 0.25
18 4 0.7622 0.584 0.25
19 5 0.2689 0.9549 0.25
20 6 0.2169 0.6539 0.056
21 2 0.4806 0.2198 0.75
22 3 0.9153 0.4105 0.75
23 4 0.2378 0.416 0.75
24 5 0.7311 0.0451 0.75
25 6 0.7831 0.3461 0.944
26 1 0.5 0.5 0.5
27 6 0.7831 0.3461 0.556
28 6 0.2169 0.6539 0.444
X-ray density (g/cm cub.) = 3.41
MU (1/cm) = 246.135 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
2.292 4
2.2564 6
2.292 4
2.2564 6
2.1694 5
2.1694 5
2 Ca 2.88 6
2.5114 4
2.3223 5
2.4229 6
2.4229 6
2.3482 6
2.3482 6
3 Si 2.1 4
1.5985 4
1.6011 6
1.6011 6
1.6773 5
4 O 3.264 6
3.0859 6
2.7019 6
3.0859 6
2.7019 6
3.004 5
2.7383 5
5 O 3.264 6
3.004 4
2.7383 4
2.5723 6
3.2291 6
3.2291 6
2.5723 6
6 O 3.264 5
2.7019 4
3.0859 4
2.5387 6
2.5723 5
3.2291 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 9.16 18.321 0.089 75.98 2 64.8 480.7
2 1 1 0 11.382 22.765 0.11 48.46 4 28.6 119.2
3 0 2 1 12.113 24.226 0.117 42.54 4 43.3 241.1
4 1 0 1 13.091 26.182 0.127 36.13 4 32.5 115.1
5 1 1 1 13.891 27.782 0.134 31.86 8 38.0 277.1
6 1 2 0 13.93 27.861 0.135 31.67 4 33.8 108.8
7 0 0 2 15.867 31.735 0.153 23.97 2 34.6 43.2
8 1 2 1 16.072 32.144 0.155 23.31 8 18.3 47.1
9 1 3 0 17.421 34.843 0.167 19.57 4 117.4 813.7
10 0 2 2 18.444 36.888 0.177 17.27 4 66.8 232.7
11 0 4 0 18.566 37.132 0.178 17.02 2 54.3 75.7
12 1 3 1 19.216 38.432 0.184 15.78 8 79.0 593.6
13 1 1 2 19.706 39.412 0.188 14.92 8 108.4 1057.6
14 0 4 1 20.274 40.547 0.194 14.01 4 54.9 127.5
15 2 0 0 21.173 42.345 0.202 12.71 2 59.7 68.4
16 1 2 2 21.364 42.728 0.204 12.46 8 37.9 107.9
17 1 4 0 21.472 42.944 0.205 12.32 4 51.9 100.2
18 2 1 0 21.706 43.412 0.207 12.02 4 39.4 56.2
19 1 4 1 23.001 46.001 0.218 10.55 8 7.3 3.3
20 2 1 1 23.222 46.445 0.22 10.32 8 27.9 48.4
21 2 2 0 23.248 46.496 0.221 10.3 4 14.5 6.5
22 1 3 2 23.919 47.839 0.227 9.65 8 41.1 98.3
23 2 2 1 24.69 49.38 0.233 8.98 8 19.4 20.4
24 0 4 2 24.814 49.629 0.235 8.88 4 29.2 22.9
25 2 3 0 25.657 51.314 0.242 8.23 4 16.3 6.6
26 1 5 0 25.916 51.832 0.244 8.04 4 49.0 58.1
27 0 2 3 26.099 52.199 0.246 7.92 4 10.4 2.6
28 1 0 3 26.623 53.246 0.25 7.57 4 17.8 7.3
29 2 0 2 26.936 53.872 0.253 7.37 4 8.5 1.6
30 2 3 1 27.004 54.008 0.254 7.32 8 0.9 0.0
31 1 1 3 27.073 54.147 0.254 7.28 8 34.6 52.6
32 1 4 2 27.186 54.372 0.255 7.21 8 3.8 0.6
33 1 5 1 27.254 54.508 0.256 7.17 8 21.0 19.1
34 2 1 2 27.383 54.766 0.257 7.1 8 14.7 9.3
35 1 2 3 28.395 56.791 0.266 6.53 8 26.6 27.9
36 0 6 0 28.529 57.057 0.267 6.47 2 18.4 3.3
37 2 2 2 28.695 57.391 0.268 6.38 8 116.7 524.4
38 2 4 0 28.782 57.565 0.269 6.34 4 99.7 190.1
39 0 6 1 29.787 59.574 0.278 5.87 4 65.1 75.0
40 2 4 1 30.034 60.068 0.28 5.76 8 46.0 73.6
41 1 3 3 30.515 61.031 0.284 5.56 8 58.4 114.3
42 1 6 0 30.704 61.408 0.285 5.48 4 25.6 10.8
43 2 3 2 30.803 61.605 0.286 5.44 8 10.2 3.4
44 1 5 2 31.033 62.065 0.288 5.35 8 60.7 118.9
45 0 4 3 31.279 62.558 0.29 5.26 4 65.9 68.9
46 1 6 1 31.91 63.82 0.295 5.04 8 7.9 1.9
47 2 5 0 32.51 65.02 0.3 4.84 4 1.3 0.0
48 0 0 4 33.149 66.298 0.306 4.64 2 146.3 149.7
49 3 1 0 33.201 66.403 0.306 4.62 4 58.7 48.1
50 1 4 3 33.347 66.695 0.307 4.58 8 16.3 7.3
51 0 6 2 33.389 66.778 0.308 4.57 4 124.2 212.5
52 2 1 3 33.522 67.043 0.309 4.53 8 14.8 6.0
53 2 4 2 33.621 67.242 0.31 4.5 8 42.5 49.0
54 2 5 1 33.681 67.361 0.31 4.49 8 27.7 20.7
55 3 0 1 33.969 67.939 0.312 4.41 4 7.0 0.7
56 3 1 1 34.36 68.72 0.315 4.3 8 39.2 39.8
57 3 2 0 34.38 68.759 0.316 4.3 4 27.3 9.6
58 2 2 3 34.694 69.389 0.318 4.22 8 12.7 4.1
59 0 2 4 34.717 69.434 0.318 4.21 4 39.4 19.7
60 1 6 2 35.394 70.788 0.324 4.05 8 2.3 0.1
61 3 2 1 35.52 71.04 0.325 4.02 8 22.1 11.9
62 1 1 4 35.545 71.09 0.325 4.02 8 17.5 7.4
63 1 7 0 35.855 71.709 0.327 3.95 4 93.6 104.3
64 3 3 0 36.304 72.607 0.331 3.86 4 52.6 32.2
65 2 3 3 36.611 73.222 0.333 3.79 8 11.6 3.1
66 1 2 4 36.689 73.378 0.334 3.78 8 0.9 0.0
67 2 6 0 36.783 73.567 0.335 3.76 4 12.1 1.7
68 1 5 3 36.823 73.645 0.335 3.75 8 10.0 2.3
69 1 7 1 36.975 73.951 0.336 3.72 8 8.4 1.6
70 2 5 2 37.085 74.17 0.337 3.7 8 15.7 5.5
71 3 3 1 37.419 74.838 0.34 3.64 8 26.0 14.9
72 3 1 2 37.738 75.475 0.342 3.59 8 48.7 51.3
73 2 6 1 37.894 75.787 0.343 3.56 8 19.0 7.8
74 1 3 4 38.566 77.132 0.348 3.45 8 62.9 82.3
75 3 2 2 38.857 77.715 0.351 3.41 8 53.3 58.6
76 3 4 0 38.932 77.865 0.351 3.4 4 40.2 16.6
77 0 6 3 39.015 78.029 0.352 3.39 4 38.2 14.9
78 2 4 3 39.233 78.466 0.354 3.36 8 20.9 8.9
79 0 4 4 39.254 78.509 0.354 3.35 4 46.8 22.1
80 0 8 0 39.553 79.107 0.356 3.31 2 28.8 4.1
81 3 4 1 40.023 80.047 0.359 3.25 8 28.5 16.0
82 1 7 2 40.271 80.542 0.361 3.22 8 9.3 1.7
83 0 8 1 40.64 81.28 0.364 3.18 4 1.0 0.0
84 3 3 2 40.703 81.407 0.365 3.17 8 13.1 3.3
85 1 6 3 40.913 81.825 0.366 3.15 8 16.7 5.3
86 2 0 4 40.945 81.89 0.366 3.14 4 60.0 34.2
87 1 4 4 41.15 82.299 0.368 3.12 8 12.4 2.9
88 2 6 2 41.167 82.334 0.368 3.12 8 40.7 31.2
89 2 1 4 41.311 82.623 0.369 3.11 8 18.2 6.2
90 1 8 0 41.446 82.891 0.37 3.09 4 4.3 0.2
91 2 7 0 41.607 83.214 0.371 3.08 4 14.2 1.9
92 3 5 0 42.241 84.481 0.376 3.02 4 14.3 1.9
93 2 2 4 42.407 84.814 0.377 3.0 8 4.1 0.3
94 1 8 1 42.522 85.045 0.378 2.99 8 3.6 0.2
95 2 5 3 42.536 85.072 0.378 2.99 8 24.4 10.8
96 2 7 1 42.683 85.366 0.379 2.98 8 4.4 0.4
97 3 0 3 42.804 85.608 0.38 2.97 4 25.4 5.8
98 3 1 3 43.168 86.336 0.382 2.94 8 20.5 7.4
99 3 4 2 43.26 86.519 0.383 2.93 8 18.2 5.8
100 3 5 1 43.315 86.629 0.383 2.93 8 10.7 2.0
101 0 8 2 43.869 87.738 0.387 2.89 4 51.4 23.0
102 2 3 4 44.226 88.451 0.39 2.87 8 10.9 2.1
103 3 2 3 44.258 88.516 0.39 2.87 8 12.2 2.6
104 1 5 4 44.429 88.857 0.391 2.86 8 31.1 16.6
105 0 2 5 44.573 89.146 0.392 2.85 4 28.1 6.8
106 1 0 5 44.99 89.979 0.395 2.83 4 24.4 5.1
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 9.16 18.321 5.6185 480.7 45.5 46.2 5.6
2 1 1 0 11.382 22.765 4.53226 119.2 11.3 11.4 5.6
3 0 2 1 12.113 24.226 4.26259 241.1 22.8 23.1 5.6
4 1 0 1 13.091 26.182 3.94911 115.1 10.9 11.0 5.6
5 1 1 1 13.891 27.782 3.72572 277.1 26.2 26.5 5.6
6 1 2 0 13.93 27.861 3.71542 108.8 10.3 10.4 5.6
7 0 0 2 15.867 31.735 3.2715 43.2 4.1 4.1 5.6
8 1 2 1 16.072 32.144 3.23086 47.1 4.5 4.5 5.6
9 1 3 0 17.421 34.843 2.98756 813.7 76.9 77.3 5.7
10 0 2 2 18.444 36.888 2.82716 232.7 22.0 22.1 5.7
11 0 4 0 18.566 37.132 2.80925 75.7 7.2 7.2 5.7
12 1 3 1 19.216 38.432 2.71766 593.6 56.1 56.2 5.7
13 1 1 2 19.706 39.412 2.65264 1057.6 100.0 100.0 5.7
14 0 4 1 20.274 40.547 2.58138 127.5 12.1 12.0 5.7
15 2 0 0 21.173 42.345 2.4765 68.4 6.5 6.4 5.7
16 1 2 2 21.364 42.728 2.45533 107.9 10.2 10.2 5.7
17 1 4 0 21.472 42.944 2.44357 100.2 9.5 9.4 5.7
18 2 1 0 21.706 43.412 2.41846 56.2 5.3 5.3 5.7
19 2 1 1 23.222 46.445 2.26846 54.9 5.2 5.1 5.7
20 1 3 2 23.919 47.839 2.20609 98.3 9.3 9.2 5.7
21 2 2 1 24.69 49.38 2.14133 20.4 1.9 1.9 5.7
22 0 4 2 24.814 49.629 2.1313 22.9 2.2 2.1 5.7
23 1 5 0 25.916 51.832 2.04657 58.1 5.5 5.4 5.8
24 1 1 3 27.073 54.147 1.96529 52.6 5.0 4.9 5.8
25 1 5 1 27.254 54.508 1.95325 19.1 1.8 1.8 5.8
26 1 2 3 28.395 56.791 1.88088 27.9 2.6 2.6 5.8
27 2 2 2 28.695 57.391 1.86286 524.4 49.6 48.5 5.8
28 2 4 0 28.782 57.565 1.85771 190.1 18.0 17.6 5.8
29 0 6 1 29.787 59.574 1.80053 75.0 7.1 6.9 5.8
30 2 4 1 30.034 60.068 1.78708 73.6 7.0 6.8 5.8
31 1 3 3 30.515 61.031 1.76154 114.3 10.8 10.5 5.8
32 1 6 0 30.704 61.408 1.75178 10.8 1.0 1.0 5.8
33 1 5 2 31.033 62.065 1.73504 118.9 11.2 10.9 5.8
34 0 4 3 31.279 62.558 1.72276 68.9 6.5 6.3 5.8
35 0 0 4 33.149 66.298 1.63575 149.7 14.2 13.7 5.9
36 3 1 0 33.201 66.403 1.63346 48.1 4.5 4.4 5.9
37 0 6 2 33.389 66.778 1.62535 212.5 20.1 19.4 5.9
38 2 4 2 33.621 67.242 1.61543 49.0 4.6 4.5 5.9
39 2 5 1 33.681 67.361 1.61291 20.7 2.0 1.9 5.9
40 3 1 1 34.36 68.72 1.58482 49.4 4.7 4.5 5.9
41 0 2 4 34.717 69.434 1.57054 23.8 2.3 2.2 5.9
42 3 2 1 35.52 71.04 1.53955 19.3 1.8 1.7 5.9
43 1 7 0 35.855 71.709 1.52708 104.3 9.9 9.4 5.9
44 3 3 0 36.304 72.607 1.51075 32.2 3.0 2.9 6.0
45 3 3 1 37.419 74.838 1.47202 14.9 1.4 1.3 6.0
46 3 1 2 37.738 75.475 1.46142 51.3 4.9 4.6 6.0
47 1 3 4 38.566 77.132 1.43477 82.3 7.8 7.4 6.0
48 3 2 2 38.857 77.715 1.4257 58.6 5.5 5.2 6.0
49 3 4 0 38.932 77.865 1.42339 16.6 1.6 1.5 6.0
50 0 6 3 39.015 78.029 1.42086 14.9 1.4 1.3 6.0
51 0 4 4 39.254 78.509 1.41358 31.0 2.9 2.8 6.0
52 3 4 1 40.023 80.047 1.39085 16.0 1.5 1.4 6.0
53 2 0 4 40.945 81.89 1.36489 34.2 3.2 3.0 6.1
54 2 6 2 41.167 82.334 1.35883 34.1 3.2 3.0 6.1
55 2 5 3 42.536 85.072 1.32306 10.8 1.0 0.9 6.1
56 0 8 2 43.869 87.738 1.29069 23.0 2.2 2.0 6.2
57 1 5 4 44.429 88.857 1.27777 16.6 1.6 1.4 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)
|