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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MAROKITE
4, t-marokite, syn, at 20'K
CaMn(2)O(4)
Orthorhombic P bcm Z = 4
Pbcm
30 .7 .8
Ref.Str.:
Ling C.D., Neumeier J.J., Argyriou D.N. (2001)
* J. Solid State Chem., 160, 167-173
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 3.1469 alpha = 90.0
b = 9.9528 beta = 90.0
c = 9.6717 gamma = 90.0
Unit cell volume (cub. angs.) = 302.92
Molar volume ( cub.cm/mol.) = 45.61
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.6854 0.352 0.25 0.0 Ca = 1.00
2 0.2052 0.1125 0.0684 0.0 Mn = 1.00
3 0.5969 0.25 0.0 0.0 O = 1.00
4 0.1944 0.1843 0.25 0.0 O = 1.00
5 0.2001 0.4731 0.1084 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.6854 0.352 0.25
2 2 0.2052 0.1125 0.0684
3 3 0.5969 0.25 0.0
4 4 0.1944 0.1843 0.25
5 5 0.2001 0.4731 0.1084
6 1 0.3146 0.648 0.75
7 2 0.7948 0.8875 0.5684
8 3 0.4031 0.75 0.5
9 4 0.8056 0.8157 0.75
10 5 0.7999 0.5269 0.6083
11 1 0.3146 0.852 0.25
12 2 0.7948 0.6125 0.0684
13 3 0.4031 0.75 0.0
14 4 0.8056 0.6843 0.25
15 5 0.7999 0.9731 0.1084
16 1 0.6854 0.148 0.75
17 2 0.2052 0.3875 0.5684
18 3 0.5969 0.25 0.5
19 4 0.1944 0.3157 0.75
20 5 0.2001 0.0269 0.6083
21 2 0.2052 0.1125 0.4316
22 5 0.2001 0.4731 0.3916
23 2 0.7948 0.8875 0.9316
24 5 0.7999 0.5269 0.8917
25 2 0.7948 0.6125 0.4316
26 5 0.7999 0.9731 0.3916
27 2 0.2052 0.3875 0.9316
28 5 0.2001 0.0269 0.8917
X-ray density (g/cm cub.) = 4.69
MU (1/cm) = 844.885 Mass attenuation coefficient (cm**2/g) = 180.151
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.88 8
2.637 3
2.313 4
2.2742 4
2.44 5
2.3796 5
2.637 3
2.44 5
2.3796 5
2 Mn 2.724 6
1.9574 3
2.4446 3
1.8966 4
2.3612 5
1.9235 5
1.9099 5
3 O 3.264 12
3.1469 3
3.1469 3
3.1319 4
2.8068 4
3.1034 5
2.7545 5
3.0169 5
3.1319 4
2.8068 4
3.0169 5
3.1034 5
2.7545 5
4 O 3.264 12
2.8068 3
3.1319 3
3.1469 4
3.1469 4
3.184 5
3.1507 5
2.7995 5
2.8068 3
3.1319 3
3.184 5
3.1507 5
2.7995 5
5 O 3.264 11
2.7545 3
3.1034 3
3.184 4
3.1469 5
3.1469 5
3.0169 3
3.1507 4
2.7995 4
2.74 5
2.8709 5
2.5031 5
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 2 0 8.904 17.809 0.1 80.54 2 13.6 32.7
2 0 0 2 9.165 18.331 0.103 75.9 2 56.5 527.4
3 0 2 1 10.025 20.05 0.113 63.09 4 14.0 54.1
4 0 2 2 12.833 25.665 0.144 37.68 4 37.2 227.6
5 1 0 0 14.169 28.337 0.159 30.55 2 22.8 34.7
6 1 1 0 14.876 29.751 0.167 27.53 4 67.3 543.6
7 1 1 1 15.592 31.185 0.174 24.89 8 61.4 818.8
8 0 2 3 16.54 33.08 0.185 21.91 4 171.0 2791.1
9 1 2 0 16.835 33.669 0.188 21.08 4 40.9 153.6
10 1 0 2 16.98 33.96 0.19 20.69 4 26.8 64.9
11 1 2 1 17.479 34.959 0.195 19.43 8 42.4 304.0
12 1 1 2 17.585 35.17 0.196 19.17 8 73.0 890.1
13 0 4 0 18.034 36.067 0.201 18.14 2 133.6 706.1
14 0 0 4 18.577 37.153 0.207 17.0 2 40.2 59.8
15 0 4 1 18.642 37.284 0.207 16.87 4 11.0 8.9
16 1 2 2 19.301 38.601 0.215 15.62 8 23.1 73.0
17 1 3 0 19.717 39.434 0.219 14.9 4 124.9 1012.6
18 1 3 1 20.283 40.565 0.225 13.99 8 118.6 1715.5
19 0 4 2 20.374 40.748 0.226 13.85 4 11.4 7.9
20 1 1 3 20.53 41.061 0.228 13.62 8 25.6 77.6
21 0 2 4 20.744 41.487 0.23 13.31 4 89.5 465.2
22 1 3 2 21.906 43.813 0.242 11.78 8 111.8 1283.4
23 1 2 3 22.052 44.104 0.244 11.6 8 7.0 4.9
24 0 4 3 23.02 46.04 0.254 10.53 4 8.7 3.5
25 1 4 0 23.244 46.489 0.256 10.3 4 24.8 27.6
26 1 0 4 23.688 47.375 0.261 9.87 4 45.6 89.6
27 1 4 1 23.741 47.483 0.261 9.82 8 17.5 26.2
28 1 1 4 24.151 48.301 0.266 9.44 8 50.3 208.6
29 1 3 3 24.419 48.839 0.268 9.21 8 29.2 68.6
30 1 4 2 25.188 50.376 0.276 8.58 8 51.3 196.9
31 0 2 5 25.293 50.585 0.277 8.5 4 73.6 201.0
32 1 2 4 25.502 51.003 0.279 8.34 8 5.9 2.5
33 0 4 4 26.373 52.746 0.288 7.73 4 32.5 35.6
34 1 5 0 27.251 54.502 0.297 7.17 4 6.3 1.2
35 1 4 3 27.474 54.948 0.299 7.04 8 20.6 26.0
36 1 3 4 27.647 55.293 0.301 6.94 8 39.7 95.2
37 0 6 0 27.669 55.338 0.301 6.93 2 5.0 0.4
38 1 5 1 27.695 55.389 0.302 6.92 8 47.4 135.6
39 0 6 1 28.108 56.217 0.306 6.69 4 21.4 13.3
40 1 1 5 28.281 56.562 0.308 6.59 8 114.1 748.2
41 0 0 6 28.546 57.091 0.31 6.46 2 167.9 397.0
42 1 5 2 28.999 57.999 0.315 6.23 8 68.9 258.2
43 2 0 0 29.311 58.623 0.318 6.08 2 164.2 357.5
44 0 6 2 29.401 58.802 0.319 6.04 4 95.2 238.8
45 1 2 5 29.498 58.996 0.32 6.0 8 49.5 127.9
46 2 1 0 29.712 59.423 0.322 5.9 4 94.4 229.0
47 2 1 1 30.132 60.264 0.326 5.72 8 7.4 2.7
48 0 2 6 30.152 60.305 0.326 5.71 4 24.1 14.5
49 0 4 5 30.291 60.582 0.327 5.65 4 45.1 50.0
50 1 4 4 30.477 60.953 0.329 5.57 8 0.2 0.0
51 2 2 0 30.893 61.787 0.333 5.41 4 26.5 16.6
52 2 0 2 30.985 61.971 0.334 5.37 4 20.6 9.9
53 1 5 3 31.096 62.192 0.335 5.33 8 123.9 713.8
54 2 2 1 31.304 62.609 0.337 5.25 8 13.2 8.0
55 2 1 2 31.373 62.745 0.338 5.23 8 5.3 1.3
56 1 3 5 31.461 62.922 0.339 5.2 8 93.1 392.5
57 0 6 3 31.481 62.963 0.339 5.19 4 157.3 559.4
58 1 6 0 31.663 63.326 0.341 5.12 4 7.2 1.1
59 1 6 1 32.068 64.137 0.345 4.98 8 24.6 26.3
60 1 0 6 32.473 64.946 0.349 4.85 4 30.5 19.6
61 2 2 2 32.519 65.039 0.349 4.83 8 35.1 51.9
62 2 3 0 32.808 65.616 0.352 4.74 4 53.2 58.5
63 1 1 6 32.851 65.701 0.352 4.73 8 48.9 98.6
64 2 3 1 33.206 66.411 0.355 4.62 8 0.6 0.0
65 1 6 2 33.268 66.537 0.356 4.6 8 12.6 6.4
66 2 1 3 33.382 66.764 0.357 4.57 8 43.6 75.9
67 1 5 4 33.904 67.808 0.362 4.42 8 13.6 7.2
68 1 2 6 33.971 67.941 0.363 4.41 8 0.9 0.0
69 1 4 5 34.101 68.201 0.364 4.37 8 4.7 0.9
70 0 6 4 34.273 68.545 0.366 4.33 4 23.9 10.8
71 2 3 2 34.385 68.77 0.367 4.3 8 13.1 6.4
72 2 2 3 34.494 68.987 0.368 4.27 8 100.1 373.1
73 0 4 6 34.706 69.413 0.37 4.22 4 123.6 280.6
74 1 6 3 35.222 70.444 0.374 4.09 8 23.3 19.4
75 0 2 7 35.351 70.703 0.376 4.06 4 53.0 49.8
76 2 4 0 35.396 70.792 0.376 4.05 4 97.7 168.6
77 2 0 4 35.738 71.477 0.379 3.98 4 1.8 0.1
78 2 4 1 35.78 71.56 0.38 3.97 8 9.0 2.8
79 1 3 6 35.8 71.6 0.38 3.96 8 55.0 104.7
80 2 1 4 36.099 72.199 0.382 3.9 8 36.1 44.3
81 2 3 3 36.311 72.622 0.384 3.85 8 59.8 120.1
82 1 7 0 36.476 72.952 0.386 3.82 4 63.9 68.0
83 1 7 1 36.855 73.711 0.389 3.75 8 37.5 45.9
84 2 4 2 36.922 73.844 0.39 3.73 8 30.5 30.4
85 2 2 4 37.175 74.349 0.392 3.69 8 29.6 28.2
86 1 5 5 37.36 74.72 0.394 3.65 8 63.6 129.0
87 0 6 5 37.714 75.428 0.397 3.59 4 36.2 20.6
88 1 1 7 37.863 75.725 0.398 3.57 8 6.0 1.1
89 1 6 4 37.882 75.763 0.399 3.56 8 0.5 0.0
90 1 7 2 37.985 75.97 0.4 3.55 8 52.7 86.0
91 0 8 0 38.254 76.508 0.402 3.5 2 102.4 80.1
92 1 4 6 38.298 76.597 0.402 3.5 8 3.9 0.5
93 2 5 0 38.611 77.221 0.405 3.45 4 30.9 14.3
94 0 8 1 38.627 77.254 0.405 3.44 4 73.9 81.9
95 2 4 3 38.797 77.595 0.407 3.42 8 8.4 2.1
96 1 2 7 38.92 77.84 0.408 3.4 8 12.0 4.3
97 2 3 4 38.942 77.885 0.408 3.4 8 16.7 8.3
98 2 5 1 38.983 77.966 0.408 3.39 8 17.6 9.2
99 2 1 5 39.479 78.957 0.413 3.32 8 22.9 15.1
100 0 0 8 39.579 79.158 0.414 3.31 2 15.0 1.6
101 0 4 7 39.619 79.239 0.414 3.3 4 9.0 1.2
102 0 8 2 39.74 79.48 0.415 3.29 4 60.1 51.8
103 1 7 3 39.844 79.688 0.416 3.27 8 19.0 10.3
104 2 5 2 40.093 80.187 0.418 3.24 8 32.0 28.9
105 2 2 5 40.524 81.048 0.422 3.19 8 49.9 69.3
106 1 3 7 40.665 81.33 0.423 3.18 8 56.3 87.8
107 0 2 8 40.971 81.942 0.426 3.14 4 30.1 12.4
108 1 6 5 41.214 82.429 0.428 3.12 8 25.6 17.8
109 2 4 4 41.38 82.76 0.429 3.1 8 28.4 21.8
110 1 5 6 41.439 82.878 0.43 3.09 8 16.6 7.4
111 0 8 3 41.579 83.157 0.431 3.08 4 40.0 21.5
112 1 8 0 41.742 83.484 0.432 3.06 4 3.6 0.2
113 0 6 6 41.783 83.567 0.433 3.06 4 19.7 5.2
114 2 5 3 41.929 83.857 0.434 3.04 8 60.4 97.0
115 1 8 1 42.107 84.215 0.435 3.03 8 3.7 0.4
116 2 3 5 42.254 84.508 0.436 3.02 8 0.2 0.0
117 1 7 4 42.412 84.825 0.438 3.0 8 3.7 0.4
118 2 6 0 42.435 84.87 0.438 3.0 4 3.8 0.2
119 2 6 1 42.8 85.6 0.441 2.97 8 16.7 7.2
120 1 0 8 43.043 86.086 0.443 2.95 4 40.1 20.7
121 1 4 7 43.083 86.165 0.443 2.95 8 17.1 7.5
122 2 0 6 43.166 86.332 0.444 2.94 4 114.3 167.5
123 1 8 2 43.201 86.403 0.444 2.94 8 14.5 5.4
124 1 1 8 43.387 86.774 0.446 2.93 8 77.0 151.1
125 2 1 6 43.51 87.02 0.447 2.92 8 46.1 54.1
126 2 6 2 43.892 87.784 0.45 2.89 8 43.3 47.3
127 0 8 4 44.131 88.261 0.452 2.88 4 0.1 0.0
128 1 2 8 44.417 88.834 0.454 2.86 8 10.8 2.9
129 2 5 4 44.478 88.957 0.455 2.86 8 25.8 16.6
130 2 2 6 44.54 89.08 0.455 2.85 8 3.3 0.3
131 2 4 5 44.661 89.321 0.456 2.85 8 28.4 20.0
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 2 0 8.904 17.809 4.9764 32.7 1.2 1.2 5.6
2 0 0 2 9.165 18.331 4.83583 527.4 18.9 19.1 5.6
3 0 2 1 10.025 20.05 4.425 54.1 1.9 2.0 5.6
4 0 2 2 12.833 25.665 3.46808 227.6 8.2 8.2 5.6
5 1 0 0 14.169 28.337 3.14685 34.7 1.2 1.2 5.6
6 1 1 0 14.876 29.751 3.00045 543.6 19.5 19.5 5.6
7 1 1 1 15.592 31.185 2.86571 818.8 29.3 29.4 5.6
8 0 2 3 16.54 33.08 2.70572 2791.1 100.0 100.0 5.6
9 1 2 0 16.835 33.669 2.65969 153.6 5.5 5.5 5.7
10 1 0 2 16.98 33.96 2.63757 64.9 2.3 2.3 5.7
11 1 2 1 17.479 34.959 2.56449 304.0 10.9 10.9 5.7
12 1 1 2 17.585 35.17 2.54956 890.1 31.9 31.8 5.7
13 0 4 0 18.034 36.067 2.4882 706.1 25.3 25.2 5.7
14 0 0 4 18.577 37.153 2.41792 59.8 2.1 2.1 5.7
15 1 2 2 19.301 38.601 2.33047 73.0 2.6 2.6 5.7
16 1 3 0 19.717 39.434 2.28314 1012.6 36.3 36.1 5.7
17 1 3 1 20.283 40.565 2.22206 1715.5 61.5 61.0 5.7
18 1 1 3 20.53 41.061 2.19638 77.6 2.8 2.8 5.7
19 0 2 4 20.744 41.487 2.1748 465.2 16.7 16.5 5.7
20 1 3 2 21.906 43.813 2.0646 1283.4 46.0 45.5 5.7
21 1 0 4 23.688 47.375 1.9173 89.6 3.2 3.2 5.7
22 1 1 4 24.151 48.301 1.88269 208.6 7.5 7.4 5.7
23 1 3 3 24.419 48.839 1.86322 68.6 2.5 2.4 5.7
24 1 4 2 25.188 50.376 1.80993 196.9 7.1 6.9 5.8
25 0 2 5 25.293 50.585 1.80292 201.0 7.2 7.1 5.8
26 0 4 4 26.373 52.746 1.73404 35.6 1.3 1.2 5.8
27 1 3 4 27.647 55.293 1.66002 95.6 3.4 3.3 5.8
28 1 5 1 27.695 55.389 1.65737 135.6 4.9 4.7 5.8
29 1 1 5 28.281 56.562 1.62577 748.2 26.8 26.1 5.8
30 0 0 6 28.546 57.091 1.61194 397.0 14.2 13.8 5.8
31 1 5 2 28.999 57.999 1.58886 258.2 9.3 9.0 5.8
32 2 0 0 29.311 58.623 1.57342 357.5 12.8 12.4 5.8
33 0 6 2 29.401 58.802 1.56906 238.8 8.6 8.3 5.8
34 1 2 5 29.498 58.996 1.56436 127.9 4.6 4.5 5.8
35 2 1 0 29.712 59.423 1.55412 229.0 8.2 8.0 5.8
36 0 4 5 30.291 60.582 1.52715 50.0 1.8 1.7 5.8
37 1 5 3 31.096 62.192 1.49142 713.8 25.6 24.7 5.8
38 0 6 3 31.481 62.963 1.475 951.9 34.1 32.9 5.9
39 2 2 2 32.519 65.039 1.43286 51.9 1.9 1.8 5.9
40 2 3 0 32.808 65.616 1.42164 58.5 2.1 2.0 5.9
41 1 1 6 32.851 65.701 1.42 98.6 3.5 3.4 5.9
42 2 1 3 33.382 66.764 1.39995 75.9 2.7 2.6 5.9
43 2 2 3 34.494 68.987 1.36016 373.1 13.4 12.8 5.9
44 0 4 6 34.706 69.413 1.35286 280.6 10.1 9.6 5.9
45 0 2 7 35.351 70.703 1.33131 49.8 1.8 1.7 5.9
46 2 4 0 35.396 70.792 1.32985 168.6 6.0 5.8 5.9
47 1 3 6 35.8 71.6 1.31682 107.5 3.8 3.7 5.9
48 2 1 4 36.099 72.199 1.30736 44.3 1.6 1.5 5.9
49 2 3 3 36.311 72.622 1.30079 120.1 4.3 4.1 6.0
50 1 7 0 36.476 72.952 1.29571 68.0 2.4 2.3 6.0
51 1 7 1 36.855 73.711 1.28424 45.9 1.6 1.6 6.0
52 2 4 2 36.922 73.844 1.28225 30.4 1.1 1.0 6.0
53 2 2 4 37.175 74.349 1.27478 28.2 1.0 1.0 6.0
54 1 5 5 37.36 74.72 1.26936 129.0 4.6 4.4 6.0
55 1 7 2 37.985 75.97 1.25156 86.0 3.1 2.9 6.0
56 0 8 0 38.254 76.508 1.2441 80.1 2.9 2.7 6.0
57 0 8 1 38.627 77.254 1.23393 96.3 3.4 3.2 6.0
58 0 8 2 39.74 79.48 1.20487 51.8 1.9 1.7 6.0
59 2 5 2 40.093 80.187 1.19602 28.9 1.0 1.0 6.0
60 2 2 5 40.524 81.048 1.18547 69.3 2.5 2.3 6.1
61 1 3 7 40.665 81.33 1.18207 87.8 3.1 2.9 6.1
62 2 5 3 41.929 83.857 1.15276 97.0 3.5 3.2 6.1
63 2 0 6 43.166 86.332 1.12595 167.5 6.0 5.5 6.1
64 1 1 8 43.387 86.774 1.12135 151.1 5.4 5.0 6.1
65 2 1 6 43.51 87.02 1.11881 54.1 1.9 1.8 6.1
66 2 6 2 43.892 87.784 1.11103 47.3 1.7 1.6 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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