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
10, t-aragonite, g-aragonite
CaCO(3)
Orthorhombic P mcn Z = 4
Pmcn
19 .7 .16
Ref.Str.:
Antao S.M., Hassan I. (2009)
* Canad. Mineral., 47, 1245-1255
R: Locality – Italy.
See U(ij) at the original. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.9606 alpha = 90.0
b = 7.9701 beta = 90.0
c = 5.7418 gamma = 90.0
Unit cell volume (cub. angs.) = 227.01
Molar volume ( cub.cm/mol.) = 34.18
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.25 0.415 0.7596 0.0 Ca = 1.00
2 0.25 0.7619 0.9151 0.0 C = 1.00
3 0.25 0.9224 0.9044 0.0 O = 1.00
4 0.4738 0.6804 0.9129 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.25 0.415 0.7596
2 2 0.25 0.7619 0.9151
3 3 0.25 0.9224 0.9044
4 4 0.4738 0.6804 0.9129
5 1 0.75 0.585 0.2404
6 2 0.75 0.2381 0.0849
7 3 0.75 0.0776 0.0956
8 4 0.5262 0.3196 0.0871
9 1 0.25 0.085 0.2596
10 2 0.25 0.7381 0.4151
11 3 0.25 0.5776 0.4044
12 4 0.0262 0.8196 0.4129
13 1 0.75 0.915 0.7404
14 2 0.75 0.2619 0.5849
15 3 0.75 0.4224 0.5956
16 4 0.9738 0.1804 0.5871
17 4 0.0262 0.6804 0.9129
18 4 0.9738 0.3196 0.0871
19 4 0.4738 0.8196 0.4129
20 4 0.5262 0.1804 0.5871
X-ray density (g/cm cub.) = 2.93
MU (1/cm) = 207.678 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
2.5459 4
2.4477 4
2.4164 3
2.6537 3
2.6537 3
2.5208 4
2.5459 4
2.4477 4
2.5208 4
2 C 1.872 3
1.2807 3
1.2863 4
1.2863 4
3 O 3.264 10
2.226 4
2.9811 3
2.9811 3
3.2293 4
3.1413 4
3.07 4
2.226 4
3.2293 4
3.1413 4
3.07 4
4 O 3.264 9
2.226 3
3.0557 4
3.1413 3
3.2293 3
3.07 3
2.7402 4
2.2204 4
3.0778 4
3.0778 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 9.517 19.034 0.107 70.24 4 2.2 2.6
2 1 1 0 10.539 21.077 0.119 56.88 4 6.0 15.9
3 0 2 0 11.145 22.29 0.125 50.63 2 6.2 7.5
4 1 1 1 13.11 26.22 0.147 36.02 8 43.7 1069.9
5 0 2 1 13.608 27.217 0.153 33.28 4 48.8 615.1
6 0 0 2 15.563 31.127 0.174 24.99 2 22.3 48.2
7 1 2 1 16.374 32.748 0.183 22.39 8 16.3 92.7
8 0 1 2 16.57 33.139 0.185 21.82 4 58.1 570.9
9 1 0 2 18.059 36.118 0.201 18.09 4 47.2 312.7
10 2 0 0 18.093 36.186 0.202 18.01 2 52.6 193.8
11 0 3 1 18.631 37.262 0.207 16.89 4 36.1 170.5
12 1 1 2 18.948 37.897 0.211 16.27 8 42.4 454.4
13 1 3 0 19.202 38.404 0.213 15.8 4 50.7 315.0
14 0 2 2 19.31 38.62 0.215 15.61 4 42.2 215.3
15 2 1 1 20.599 41.198 0.228 13.52 8 27.3 156.8
16 1 3 1 20.806 41.613 0.231 13.22 8 5.0 5.1
17 1 2 2 21.428 42.855 0.237 12.37 8 0.8 0.1
18 2 2 0 21.457 42.913 0.237 12.34 4 50.0 239.0
19 0 4 0 22.742 45.485 0.251 10.82 2 31.3 41.2
20 2 2 1 22.931 45.862 0.253 10.62 8 70.9 828.8
21 0 3 2 23.268 46.536 0.256 10.28 4 7.3 4.2
22 0 4 1 24.155 48.309 0.266 9.44 4 70.6 365.4
23 2 0 2 24.23 48.461 0.266 9.37 4 55.3 222.3
24 0 1 3 24.45 48.9 0.269 9.18 4 5.3 2.0
25 2 1 2 24.938 49.876 0.274 8.78 8 13.2 23.6
26 1 3 2 25.116 50.233 0.276 8.64 8 51.0 349.2
27 1 4 1 25.956 51.911 0.284 8.02 8 18.0 40.4
28 1 1 3 26.236 52.472 0.287 7.82 8 55.3 371.2
29 2 3 1 26.458 52.916 0.289 7.67 8 27.2 87.8
30 0 2 3 26.517 53.035 0.29 7.63 4 53.4 169.2
31 2 2 2 26.978 53.956 0.294 7.34 8 15.5 27.4
32 0 4 2 28.071 56.143 0.305 6.71 4 25.2 33.1
33 1 2 3 28.21 56.42 0.307 6.63 8 10.4 11.1
34 3 1 0 28.409 56.817 0.309 6.53 4 20.7 21.8
35 3 1 1 29.624 59.248 0.321 5.94 8 28.6 75.4
36 1 4 2 29.705 59.409 0.322 5.9 8 1.2 0.1
37 2 4 0 29.728 59.455 0.322 5.89 4 16.4 12.3
38 0 3 3 29.737 59.474 0.322 5.89 4 2.7 0.3
39 0 5 1 30.1 60.2 0.326 5.73 4 25.5 28.9
40 2 3 2 30.165 60.33 0.326 5.7 8 7.2 4.6
41 1 5 0 30.502 61.004 0.329 5.56 4 5.2 1.2
42 2 4 1 30.911 61.822 0.333 5.4 8 30.2 76.7
43 2 1 3 31.162 62.323 0.336 5.31 8 3.1 0.8
44 1 3 3 31.316 62.632 0.337 5.25 8 2.8 0.6
45 3 2 1 31.459 62.917 0.339 5.2 8 22.6 41.4
46 1 5 1 31.668 63.336 0.341 5.12 8 33.1 87.3
47 0 0 4 32.453 64.907 0.348 4.86 2 11.1 2.3
48 3 0 2 32.519 65.038 0.349 4.83 4 14.3 7.6
49 2 2 3 32.947 65.893 0.353 4.7 8 4.7 1.6
50 0 1 4 33.041 66.083 0.354 4.67 4 37.7 51.5
51 3 1 2 33.107 66.213 0.355 4.65 8 23.1 38.4
52 3 3 0 33.278 66.555 0.356 4.6 4 34.7 42.9
53 0 5 2 33.554 67.108 0.359 4.52 4 1.2 0.1
54 0 4 3 33.921 67.842 0.362 4.42 4 0.9 0.0
55 1 0 4 33.961 67.922 0.363 4.41 4 9.8 3.3
56 2 4 2 34.32 68.64 0.366 4.31 8 26.9 48.3
57 3 3 1 34.393 68.785 0.367 4.3 8 5.2 1.8
58 1 1 4 34.536 69.072 0.368 4.26 8 32.4 69.6
59 0 2 4 34.776 69.551 0.37 4.2 4 28.6 26.7
60 3 2 2 34.839 69.678 0.371 4.18 8 9.4 5.7
61 1 5 2 35.038 70.076 0.373 4.14 8 24.7 39.1
62 1 4 3 35.398 70.796 0.376 4.05 8 9.4 5.5
63 0 6 0 35.442 70.884 0.376 4.04 2 39.3 24.2
64 2 3 3 35.819 71.637 0.38 3.96 8 1.2 0.1
65 2 5 1 36.148 72.297 0.383 3.89 8 13.6 11.2
66 1 2 4 36.237 72.473 0.384 3.87 8 8.9 4.8
67 0 6 1 36.527 73.053 0.386 3.81 4 5.8 1.0
68 0 3 4 37.585 75.169 0.396 3.61 4 6.3 1.1
69 3 3 2 37.646 75.292 0.396 3.6 8 42.2 99.7
70 1 6 1 37.96 75.921 0.399 3.55 8 3.3 0.6
71 2 0 4 38.316 76.632 0.402 3.49 4 39.0 41.3
72 3 4 1 38.319 76.638 0.402 3.49 8 0.3 0.0
73 4 0 0 38.398 76.795 0.403 3.48 2 79.1 84.5
74 3 1 3 38.547 77.093 0.404 3.46 8 49.6 132.0
75 2 1 4 38.865 77.73 0.407 3.41 8 1.6 0.1
76 0 5 3 38.967 77.935 0.408 3.39 4 3.0 0.2
77 1 3 4 39.005 78.01 0.409 3.39 8 42.6 95.6
78 2 5 2 39.345 78.691 0.412 3.34 8 22.8 26.9
79 2 4 3 39.691 79.382 0.415 3.29 8 46.1 108.5
80 0 6 2 39.713 79.426 0.415 3.29 4 40.8 42.4
81 4 1 1 39.997 79.994 0.417 3.26 8 0.3 0.0
82 3 2 3 40.184 80.368 0.419 3.23 8 9.0 4.0
83 1 5 3 40.373 80.747 0.42 3.21 8 43.0 92.0
84 2 2 4 40.499 80.997 0.422 3.19 8 9.3 4.2
85 4 2 0 40.579 81.158 0.422 3.19 4 6.0 0.9
86 1 6 2 41.113 82.225 0.427 3.13 8 18.0 15.8
87 2 6 0 41.133 82.265 0.427 3.12 4 75.0 136.3
88 0 4 4 41.404 82.808 0.429 3.1 4 18.3 8.1
89 3 4 2 41.464 82.928 0.43 3.09 8 1.6 0.1
90 4 2 1 41.62 83.24 0.431 3.07 8 32.2 49.4
91 3 5 0 42.16 84.321 0.436 3.02 4 2.9 0.2
92 2 6 1 42.171 84.342 0.436 3.02 8 6.0 1.7
93 4 0 2 42.578 85.155 0.439 2.99 4 22.0 11.2
94 0 1 5 42.663 85.327 0.44 2.98 4 11.2 2.9
95 1 4 4 42.793 85.585 0.441 2.97 8 7.5 2.6
96 3 3 3 42.881 85.761 0.442 2.96 8 11.7 6.2
97 4 1 2 43.114 86.229 0.444 2.95 8 22.7 23.6
98 2 3 4 43.192 86.384 0.444 2.94 8 14.5 9.6
99 3 5 1 43.195 86.39 0.444 2.94 8 34.4 53.9
100 0 7 1 43.606 87.213 0.448 2.91 4 8.4 1.6
101 1 7 0 43.957 87.914 0.451 2.89 4 15.2 5.2
102 1 1 5 44.047 88.095 0.451 2.88 8 29.5 39.0
103 0 2 5 44.272 88.543 0.453 2.87 4 26.2 15.3
104 4 3 1 44.304 88.607 0.453 2.87 8 13.5 8.1
105 2 5 3 44.538 89.076 0.455 2.85 8 5.3 1.2
106 4 2 2 44.721 89.443 0.457 2.84 8 23.8 25.0
107 0 6 3 44.899 89.798 0.458 2.83 4 2.8 0.2
108 1 7 1 44.988 89.977 0.459 2.83 8 22.9 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 10.539 21.077 4.2115 15.9 1.5 1.5 5.6
2 1 1 1 13.11 26.22 3.39594 1069.9 100.0 100.0 5.6
3 0 2 1 13.608 27.217 3.27381 615.1 57.5 57.5 5.6
4 0 0 2 15.563 31.127 2.87091 48.2 4.5 4.5 5.6
5 1 2 1 16.374 32.748 2.7324 92.7 8.7 8.6 5.6
6 0 1 2 16.57 33.139 2.70102 570.9 53.4 53.1 5.6
7 1 0 2 18.059 36.118 2.48478 312.7 29.2 29.0 5.7
8 2 0 0 18.093 36.186 2.48031 193.8 18.1 18.0 5.7
9 0 3 1 18.631 37.262 2.4111 170.5 15.9 15.8 5.7
10 1 1 2 18.948 37.897 2.37217 454.4 42.5 42.0 5.7
11 1 3 0 19.202 38.404 2.34197 315.0 29.4 29.1 5.7
12 0 2 2 19.31 38.62 2.32937 215.3 20.1 19.9 5.7
13 2 1 1 20.599 41.198 2.18936 156.8 14.7 14.5 5.7
14 2 2 0 21.457 42.913 2.10575 239.0 22.3 22.0 5.7
15 0 4 0 22.742 45.485 1.99251 41.2 3.8 3.8 5.7
16 2 2 1 22.931 45.862 1.97699 828.8 77.5 76.1 5.7
17 0 4 1 24.155 48.309 1.8824 365.4 34.2 33.4 5.7
18 2 0 2 24.23 48.461 1.87687 222.3 20.8 20.3 5.7
19 2 1 2 24.938 49.876 1.82689 23.6 2.2 2.2 5.7
20 1 3 2 25.116 50.233 1.81474 349.2 32.6 31.9 5.8
21 1 4 1 25.956 51.911 1.75994 40.4 3.8 3.7 5.8
22 1 1 3 26.236 52.472 1.74244 371.2 34.7 33.8 5.8
23 2 3 1 26.458 52.916 1.72886 87.8 8.2 8.0 5.8
24 0 2 3 26.517 53.035 1.72527 169.2 15.8 15.4 5.8
25 2 2 2 26.978 53.956 1.69797 27.4 2.6 2.5 5.8
26 0 4 2 28.071 56.143 1.6369 33.1 3.1 3.0 5.8
27 1 2 3 28.21 56.42 1.62953 11.1 1.0 1.0 5.8
28 3 1 0 28.409 56.817 1.61906 21.8 2.0 2.0 5.8
29 3 1 1 29.624 59.248 1.5583 75.4 7.0 6.8 5.8
30 2 4 0 29.728 59.455 1.55336 12.6 1.2 1.1 5.8
31 0 5 1 30.1 60.2 1.53592 28.9 2.7 2.6 5.8
32 2 4 1 30.911 61.822 1.49946 76.7 7.2 6.9 5.8
33 3 2 1 31.459 62.917 1.47596 41.4 3.9 3.7 5.9
34 1 5 1 31.668 63.336 1.4672 87.3 8.2 7.8 5.9
35 0 1 4 33.041 66.083 1.41272 51.5 4.8 4.6 5.9
36 3 1 2 33.107 66.213 1.41026 38.4 3.6 3.4 5.9
37 3 3 0 33.278 66.555 1.40383 42.9 4.0 3.8 5.9
38 2 4 2 34.32 68.64 1.3662 48.3 4.5 4.3 5.9
39 1 1 4 34.536 69.072 1.3587 69.6 6.5 6.2 5.9
40 0 2 4 34.776 69.551 1.35051 26.7 2.5 2.4 5.9
41 1 5 2 35.038 70.076 1.34167 39.1 3.7 3.5 5.9
42 0 6 0 35.442 70.884 1.32834 24.2 2.3 2.1 5.9
43 2 5 1 36.148 72.297 1.30583 11.2 1.1 1.0 5.9
44 3 3 2 37.646 75.292 1.26113 99.7 9.3 8.7 6.0
45 2 0 4 38.316 76.632 1.24239 41.3 3.9 3.6 6.0
46 4 0 0 38.398 76.795 1.24015 84.5 7.9 7.4 6.0
47 3 1 3 38.547 77.093 1.2361 132.0 12.3 11.5 6.0
48 1 3 4 39.005 78.01 1.22386 95.6 8.9 8.3 6.0
49 2 5 2 39.345 78.691 1.21496 26.9 2.5 2.3 6.0
50 2 4 3 39.691 79.382 1.20611 150.9 14.1 13.1 6.0
51 1 5 3 40.373 80.747 1.18914 92.0 8.6 8.0 6.1
52 2 6 0 41.133 82.265 1.17099 152.1 14.2 13.1 6.1
53 4 2 1 41.62 83.24 1.15973 49.4 4.6 4.3 6.1
54 4 0 2 42.578 85.155 1.13848 11.2 1.0 1.0 6.1
55 4 1 2 43.114 86.229 1.12704 23.6 2.2 2.0 6.1
56 3 5 1 43.195 86.39 1.12535 63.5 5.9 5.4 6.1
57 1 1 5 44.047 88.095 1.10791 39.0 3.6 3.3 6.2
58 0 2 5 44.272 88.543 1.10346 15.3 1.4 1.3 6.2
59 4 2 2 44.721 89.443 1.09468 25.0 2.3 2.1 6.2
60 1 7 1 44.988 89.977 1.08956 23.0 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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