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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ARAGONITE
6, t-aragonite, at 154'C, 101 kPa, g-aragonite
CaCO(3)
Orthorhombic P mcn Z = 4
Pmcn
4 .4 .12
Ref.Str.:
Antao S.M., Hassan I. (2010)
* Canad. Mineral., 48, 1225-1236
R: from Cuenca, Spain. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.9614 alpha = 90.0
b = 7.9954 beta = 90.0
c = 5.7668 gamma = 90.0
Unit cell volume (cub. angs.) = 228.76
Molar volume ( cub.cm/mol.) = 34.45
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.25 0.4139 0.7539 0.0 Ca = 1.00
2 0.25 0.7655 0.9329 0.0 C = 1.00
3 0.25 0.9184 0.9121 0.0 O = 1.00
4 0.4731 0.6844 0.9019 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.25 0.4139 0.7539
2 2 0.25 0.7655 0.9329
3 3 0.25 0.9184 0.9121
4 4 0.4731 0.6844 0.9019
5 1 0.75 0.5861 0.2461
6 2 0.75 0.2345 0.0671
7 3 0.75 0.0816 0.0879
8 4 0.5269 0.3156 0.0981
9 1 0.25 0.0861 0.2539
10 2 0.25 0.7345 0.4329
11 3 0.25 0.5816 0.4121
12 4 0.0269 0.8156 0.4019
13 1 0.75 0.9139 0.7461
14 2 0.75 0.2655 0.5671
15 3 0.75 0.4184 0.5879
16 4 0.9731 0.1844 0.5981
17 4 0.0269 0.6844 0.9019
18 4 0.9731 0.3156 0.0981
19 4 0.4731 0.8156 0.4019
20 4 0.5269 0.1844 0.5981
X-ray density (g/cm cub.) = 2.91
MU (1/cm) = 206.09 Mass attenuation coefficient (cm**2/g) = 70.939
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.88 9
2.5751 4
2.5387 4
2.3839 3
2.6592 3
2.6592 3
2.462 4
2.5751 4
2.5387 4
2.462 4
2 C 1.872 3
1.2284 3
1.2952 4
1.2952 4
3 O 3.264 10
2.1746 4
2.9807 3
2.9807 3
3.1431 4
3.2492 4
3.1128 4
2.1746 4
3.1431 4
3.2492 4
3.1128 4
4 O 3.264 9
2.1746 3
3.1696 4
3.2492 3
3.1431 3
3.1128 3
2.7476 4
2.2138 4
3.0683 4
3.0683 4
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 9.479 18.958 0.107 70.81 4 2.8 4.4
2 1 1 0 10.528 21.056 0.119 57.0 4 6.5 18.5
3 0 2 0 11.109 22.219 0.125 50.97 2 10.1 20.0
4 1 1 1 13.081 26.163 0.147 36.19 8 44.8 1112.6
5 0 2 1 13.559 27.119 0.152 33.54 4 47.6 581.0
6 0 0 2 15.494 30.989 0.173 25.23 2 23.8 54.7
7 1 2 1 16.332 32.663 0.183 22.52 8 16.6 94.7
8 0 1 2 16.498 32.996 0.184 22.03 4 61.2 631.7
9 1 0 2 17.998 35.996 0.201 18.22 4 41.0 233.7
10 2 0 0 18.09 36.18 0.202 18.02 2 52.8 191.9
11 0 3 1 18.566 37.132 0.207 17.02 4 31.3 127.5
12 1 1 2 18.884 37.768 0.21 16.39 8 45.9 527.4
13 1 3 0 19.152 38.305 0.213 15.89 4 50.9 314.8
14 0 2 2 19.231 38.462 0.214 15.75 4 40.4 196.8
15 2 1 1 20.578 41.156 0.228 13.55 8 28.3 165.4
16 1 3 1 20.746 41.492 0.23 13.3 8 5.5 6.3
17 1 2 2 21.354 42.709 0.236 12.47 8 2.8 1.5
18 2 2 0 21.434 42.869 0.237 12.37 4 49.9 235.7
19 0 4 0 22.666 45.332 0.25 10.9 2 30.9 39.7
20 2 2 1 22.897 45.795 0.253 10.66 8 71.9 842.6
21 0 3 2 23.177 46.354 0.255 10.37 4 5.7 2.6
22 0 4 1 24.07 48.14 0.265 9.52 4 71.3 369.3
23 2 0 2 24.18 48.361 0.266 9.42 4 47.5 162.4
24 0 1 3 24.339 48.678 0.268 9.28 4 6.2 2.8
25 2 1 2 24.884 49.769 0.273 8.82 8 14.7 29.0
26 1 3 2 25.03 50.059 0.275 8.71 8 51.2 349.3
27 1 4 1 25.875 51.749 0.283 8.07 8 15.3 29.0
28 1 1 3 26.13 52.26 0.286 7.89 8 56.3 382.8
29 0 2 3 26.4 52.8 0.289 7.71 4 51.3 155.0
30 2 3 1 26.406 52.813 0.289 7.71 8 27.2 87.0
31 2 2 2 26.915 53.83 0.294 7.38 8 18.6 38.8
32 0 4 2 27.963 55.926 0.304 6.77 4 28.7 42.5
33 1 2 3 28.097 56.193 0.306 6.69 8 2.6 0.7
34 3 1 0 28.4 56.8 0.309 6.53 4 21.2 22.4
35 1 4 2 29.6 59.199 0.321 5.95 8 1.5 0.2
36 3 1 1 29.605 59.211 0.321 5.95 8 28.9 75.8
37 0 3 3 29.608 59.217 0.321 5.95 4 9.1 3.8
38 2 4 0 29.663 59.325 0.321 5.92 4 22.1 22.1
39 0 5 1 29.992 59.984 0.324 5.78 4 28.0 34.6
40 2 3 2 30.087 60.174 0.325 5.74 8 13.6 16.3
41 1 5 0 30.405 60.809 0.329 5.6 4 5.3 1.2
42 2 4 1 30.837 61.675 0.333 5.43 8 26.9 60.2
43 2 1 3 31.065 62.13 0.335 5.34 8 1.1 0.1
44 1 3 3 31.191 62.382 0.336 5.3 8 0.2 0.0
45 3 2 1 31.429 62.858 0.338 5.21 8 21.8 37.8
46 1 5 1 31.563 63.126 0.34 5.16 8 33.4 87.9
47 0 0 4 32.295 64.591 0.347 4.91 2 12.2 2.8
48 3 0 2 32.475 64.951 0.349 4.85 4 8.4 2.6
49 2 2 3 32.842 65.684 0.352 4.73 8 6.2 2.8
50 0 1 4 32.881 65.763 0.352 4.72 4 32.5 38.1
51 3 1 2 33.06 66.119 0.354 4.67 8 27.1 52.5
52 3 3 0 33.24 66.48 0.356 4.61 4 33.4 39.2
53 0 5 2 33.423 66.847 0.358 4.56 4 0.8 0.0
54 0 4 3 33.776 67.552 0.361 4.46 4 0.3 0.0
55 1 0 4 33.806 67.612 0.361 4.45 4 18.1 11.2
56 2 4 2 34.221 68.443 0.365 4.34 8 26.9 48.1
57 3 3 1 34.346 68.692 0.366 4.31 8 5.7 2.1
58 1 1 4 34.379 68.758 0.367 4.3 8 30.0 59.1
59 0 2 4 34.609 69.217 0.369 4.24 4 30.8 30.8
60 3 2 2 34.782 69.565 0.37 4.2 8 9.3 5.6
61 1 5 2 34.909 69.819 0.371 4.17 8 25.3 40.8
62 1 4 3 35.255 70.51 0.375 4.08 8 5.7 2.0
63 0 6 0 35.313 70.626 0.375 4.07 2 41.1 26.3
64 2 3 3 35.7 71.4 0.379 3.98 8 5.5 1.8
65 2 5 1 36.048 72.097 0.382 3.91 8 12.7 9.7
66 1 2 4 36.072 72.145 0.382 3.9 8 6.3 2.4
67 0 6 1 36.39 72.779 0.385 3.84 4 11.2 3.7
68 0 3 4 37.405 74.811 0.394 3.65 4 1.3 0.0
69 3 3 2 37.574 75.148 0.396 3.62 8 42.2 98.5
70 1 6 1 37.825 75.65 0.398 3.57 8 2.5 0.3
71 2 0 4 38.167 76.335 0.401 3.52 4 49.7 66.4
72 3 4 1 38.25 76.5 0.402 3.5 8 2.3 0.3
73 4 0 0 38.391 76.781 0.403 3.48 2 78.9 82.7
74 3 1 3 38.457 76.914 0.404 3.47 8 49.9 132.2
75 2 1 4 38.714 77.427 0.406 3.43 8 1.4 0.1
76 0 5 3 38.799 77.597 0.407 3.42 4 5.1 0.7
77 1 3 4 38.827 77.655 0.407 3.41 8 44.7 104.5
78 2 5 2 39.221 78.442 0.41 3.36 8 20.0 20.6
79 2 4 3 39.552 79.105 0.413 3.31 8 46.2 108.1
80 0 6 2 39.553 79.105 0.413 3.31 4 35.6 32.2
81 4 1 1 39.977 79.955 0.417 3.26 8 2.6 0.3
82 3 2 3 40.085 80.17 0.418 3.24 8 5.2 1.4
83 1 5 3 40.206 80.411 0.419 3.23 8 44.8 99.2
84 2 2 4 40.339 80.677 0.42 3.21 8 3.9 0.7
85 4 2 0 40.558 81.117 0.422 3.19 4 4.6 0.5
86 1 6 2 40.953 81.906 0.425 3.14 8 13.9 9.3
87 2 6 0 41.008 82.016 0.426 3.14 4 72.9 127.3
88 0 4 4 41.205 82.411 0.428 3.12 4 17.7 7.4
89 3 4 2 41.369 82.739 0.429 3.1 8 0.3 0.0
90 4 2 1 41.59 83.181 0.431 3.08 8 31.9 48.0
91 2 6 1 42.038 84.075 0.435 3.03 8 5.6 1.5
92 3 5 0 42.071 84.142 0.435 3.03 4 1.7 0.1
93 0 1 5 42.436 84.873 0.438 3.0 4 4.4 0.5
94 4 0 2 42.535 85.07 0.439 2.99 4 22.2 11.2
95 1 4 4 42.595 85.189 0.439 2.99 8 4.6 1.0
96 3 3 3 42.766 85.531 0.441 2.97 8 13.3 8.0
97 2 3 4 43.017 86.033 0.443 2.95 8 9.7 4.2
98 4 1 2 43.068 86.137 0.443 2.95 8 24.0 25.9
99 3 5 1 43.097 86.194 0.443 2.95 8 36.0 58.4
100 0 7 1 43.431 86.862 0.446 2.92 4 7.3 1.2
101 1 7 0 43.79 87.581 0.449 2.9 4 15.6 5.4
102 1 1 5 43.82 87.641 0.449 2.9 8 27.6 33.8
103 0 2 5 44.035 88.07 0.451 2.88 4 36.2 28.8
104 4 3 1 44.257 88.515 0.453 2.87 8 11.2 5.5
105 2 5 3 44.371 88.742 0.454 2.86 8 5.5 1.3
106 4 2 2 44.665 89.33 0.456 2.85 8 23.2 23.4
107 0 6 3 44.697 89.393 0.457 2.84 4 4.3 0.4
108 1 7 1 44.813 89.626 0.457 2.84 8 23.0 23.0
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 1 1 0 10.528 21.056 4.2157 18.5 1.7 1.7 5.6
2 0 2 0 11.109 22.219 3.9977 20.0 1.8 1.8 5.6
3 1 1 1 13.081 26.163 3.4033 1112.6 100.0 100.0 5.6
4 0 2 1 13.559 27.119 3.28546 581.0 52.2 52.2 5.6
5 0 0 2 15.494 30.989 2.8834 54.7 4.9 4.9 5.6
6 1 2 1 16.332 32.663 2.7393 94.7 8.5 8.5 5.6
7 0 1 2 16.498 32.996 2.71241 631.7 56.8 56.5 5.6
8 1 0 2 17.998 35.996 2.49297 233.7 21.0 20.8 5.7
9 2 0 0 18.09 36.18 2.4807 191.9 17.2 17.1 5.7
10 0 3 1 18.566 37.132 2.41927 127.5 11.5 11.4 5.7
11 1 1 2 18.884 37.768 2.37996 527.4 47.4 46.9 5.7
12 1 3 0 19.152 38.305 2.34783 314.8 28.3 28.0 5.7
13 0 2 2 19.231 38.462 2.33857 196.8 17.7 17.5 5.7
14 2 1 1 20.578 41.156 2.19153 165.4 14.9 14.7 5.7
15 2 2 0 21.434 42.869 2.10785 235.7 21.2 20.9 5.7
16 0 4 0 22.666 45.332 1.99885 39.7 3.6 3.5 5.7
17 2 2 1 22.897 45.795 1.97975 842.6 75.7 74.4 5.7
18 0 4 1 24.07 48.14 1.88862 369.3 33.2 32.5 5.7
19 2 0 2 24.18 48.361 1.88052 162.4 14.6 14.3 5.7
20 2 1 2 24.884 49.769 1.83056 29.0 2.6 2.5 5.7
21 1 3 2 25.03 50.059 1.82062 349.3 31.4 30.7 5.7
22 1 4 1 25.875 51.749 1.76506 29.0 2.6 2.5 5.8
23 1 1 3 26.13 52.26 1.74902 382.8 34.4 33.5 5.8
24 0 2 3 26.4 52.8 1.7324 242.0 21.7 21.2 5.8
25 2 2 2 26.915 53.83 1.70165 38.8 3.5 3.4 5.8
26 0 4 2 27.963 55.926 1.64273 42.5 3.8 3.7 5.8
27 3 1 0 28.4 56.8 1.61952 22.4 2.0 2.0 5.8
28 3 1 1 29.605 59.211 1.5592 79.6 7.2 6.9 5.8
29 2 4 0 29.663 59.325 1.55646 22.1 2.0 1.9 5.8
30 0 5 1 29.992 59.984 1.54094 34.6 3.1 3.0 5.8
31 2 3 2 30.087 60.174 1.53653 16.3 1.5 1.4 5.8
32 2 4 1 30.837 61.675 1.50269 60.2 5.4 5.2 5.8
33 3 2 1 31.429 62.858 1.47721 37.8 3.4 3.3 5.9
34 1 5 1 31.563 63.126 1.47159 87.9 7.9 7.6 5.9
35 0 1 4 32.881 65.763 1.41882 38.1 3.4 3.3 5.9
36 3 1 2 33.06 66.119 1.41203 52.5 4.7 4.5 5.9
37 3 3 0 33.24 66.48 1.40523 39.2 3.5 3.4 5.9
38 1 0 4 33.806 67.612 1.38443 11.2 1.0 1.0 5.9
39 2 4 2 34.221 68.443 1.36965 48.1 4.3 4.1 5.9
40 1 1 4 34.379 68.758 1.36414 59.1 5.3 5.1 5.9
41 0 2 4 34.609 69.217 1.3562 30.8 2.8 2.6 5.9
42 1 5 2 34.909 69.819 1.34598 40.8 3.7 3.5 5.9
43 0 6 0 35.313 70.626 1.33257 26.3 2.4 2.2 5.9
44 2 5 1 36.048 72.097 1.30896 12.0 1.1 1.0 5.9
45 3 3 2 37.574 75.148 1.2632 98.5 8.8 8.3 6.0
46 2 0 4 38.167 76.335 1.24648 66.4 6.0 5.6 6.0
47 4 0 0 38.391 76.781 1.24035 82.7 7.4 7.0 6.0
48 3 1 3 38.457 76.914 1.23854 132.2 11.9 11.1 6.0
49 1 3 4 38.827 77.655 1.22856 104.5 9.4 8.8 6.0
50 2 5 2 39.221 78.442 1.2182 20.6 1.9 1.7 6.0
51 2 4 3 39.552 79.105 1.20964 140.3 12.6 11.7 6.0
52 1 5 3 40.206 80.411 1.19325 99.2 8.9 8.3 6.0
53 2 6 0 41.008 82.016 1.17392 127.3 11.4 10.6 6.1
54 4 2 1 41.59 83.181 1.16041 48.0 4.3 4.0 6.1
55 4 0 2 42.535 85.07 1.1394 11.2 1.0 0.9 6.1
56 3 5 1 43.097 86.194 1.1274 84.3 7.6 6.9 6.1
57 1 1 5 43.82 87.641 1.11248 39.2 3.5 3.2 6.2
58 0 2 5 44.035 88.07 1.10816 28.8 2.6 2.4 6.2
59 4 2 2 44.665 89.33 1.09576 23.4 2.1 1.9 6.2
60 1 7 1 44.813 89.626 1.09291 23.0 2.1 1.9 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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