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
5, t-aragonite, at 50'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 = 4.9566 alpha = 90.0
b = 7.9808 beta = 90.0
c = 5.7464 gamma = 90.0
Unit cell volume (cub. angs.) = 227.31
Molar volume ( cub.cm/mol.) = 34.23
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.25 0.4142 0.7538 0.0 Ca = 1.00
2 0.25 0.7663 0.9316 0.0 C = 1.00
3 0.25 0.9188 0.91 0.0 O = 1.00
4 0.4734 0.6835 0.9013 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.25 0.4142 0.7538
2 2 0.25 0.7663 0.9316
3 3 0.25 0.9188 0.91
4 4 0.4734 0.6835 0.9013
5 1 0.75 0.5858 0.2462
6 2 0.75 0.2337 0.0684
7 3 0.75 0.0812 0.09
8 4 0.5266 0.3165 0.0987
9 1 0.25 0.0858 0.2538
10 2 0.25 0.7337 0.4316
11 3 0.25 0.5812 0.41
12 4 0.0266 0.8165 0.4013
13 1 0.75 0.9142 0.7462
14 2 0.75 0.2663 0.5684
15 3 0.75 0.4188 0.59
16 4 0.9734 0.1835 0.5987
17 4 0.0266 0.6835 0.9013
18 4 0.9734 0.3165 0.0987
19 4 0.4734 0.8165 0.4013
20 4 0.5266 0.1835 0.5987
X-ray density (g/cm cub.) = 2.92
MU (1/cm) = 207.401 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
2.562 4
2.5329 4
2.3831 3
2.6513 3
2.6513 3
2.4625 4
2.562 4
2.5329 4
2.4625 4
2 C 1.872 3
1.2234 3
1.3012 4
1.3012 4
3 O 3.264 10
2.1806 4
2.9819 3
2.9819 3
3.1406 4
3.2308 4
3.0891 4
2.1806 4
3.1406 4
3.2308 4
3.0891 4
4 O 3.264 9
2.1806 3
3.152 4
3.2308 3
3.1406 3
3.0891 3
2.742 4
2.2146 4
3.063 4
3.063 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 9.508 19.015 0.107 70.38 4 2.6 3.8
2 1 1 0 10.541 21.082 0.119 56.86 4 6.4 18.2
3 0 2 0 11.13 22.26 0.125 50.78 2 9.3 16.9
4 1 1 1 13.108 26.216 0.147 36.03 8 44.6 1108.7
5 0 2 1 13.592 27.185 0.153 33.37 4 47.4 580.9
6 0 0 2 15.551 31.101 0.174 25.03 2 25.0 60.3
7 1 2 1 16.364 32.729 0.183 22.42 8 16.5 94.3
8 0 1 2 16.555 33.11 0.185 21.87 4 61.4 638.7
9 1 0 2 18.052 36.104 0.201 18.1 4 41.2 237.5
10 2 0 0 18.108 36.216 0.202 17.98 2 52.7 193.3
11 0 3 1 18.607 37.214 0.207 16.94 4 31.3 128.7
12 1 1 2 18.939 37.878 0.211 16.29 8 45.2 515.0
13 1 3 0 19.185 38.37 0.213 15.83 4 50.7 314.9
14 0 2 2 19.29 38.581 0.214 15.64 4 40.3 196.5
15 2 1 1 20.608 41.216 0.228 13.5 8 28.4 168.1
16 1 3 1 20.788 41.575 0.23 13.24 8 5.2 5.6
17 1 2 2 21.413 42.825 0.237 12.39 8 2.7 1.4
18 2 2 0 21.461 42.923 0.237 12.33 4 49.9 237.8
19 0 4 0 22.71 45.42 0.251 10.86 2 31.3 41.2
20 2 2 1 22.933 45.866 0.253 10.62 8 72.2 858.1
21 0 3 2 23.241 46.483 0.256 10.3 4 4.9 1.9
22 0 4 1 24.122 48.243 0.265 9.47 4 71.6 375.4
23 2 0 2 24.234 48.467 0.266 9.37 4 47.8 165.7
24 0 1 3 24.428 48.857 0.268 9.2 4 5.7 2.3
25 2 1 2 24.939 49.878 0.274 8.78 8 14.5 28.5
26 1 3 2 25.094 50.188 0.275 8.66 8 51.0 348.1
27 1 4 1 25.927 51.854 0.284 8.04 8 15.0 28.0
28 1 1 3 26.218 52.437 0.287 7.83 8 56.3 384.2
29 2 3 1 26.451 52.902 0.289 7.68 8 27.3 88.4
30 0 2 3 26.492 52.983 0.29 7.65 4 51.3 155.6
31 2 2 2 26.974 53.948 0.294 7.34 8 19.0 40.9
32 0 4 2 28.036 56.071 0.305 6.73 4 28.2 41.3
33 1 2 3 28.188 56.376 0.307 6.64 8 3.0 1.0
34 3 1 0 28.431 56.862 0.309 6.52 4 21.0 22.2
35 3 1 1 29.644 59.288 0.321 5.93 8 28.7 75.6
36 1 4 2 29.673 59.346 0.321 5.92 8 1.5 0.2
37 0 3 3 29.705 59.41 0.322 5.9 4 9.4 4.1
38 2 4 0 29.711 59.423 0.322 5.9 4 21.1 20.3
39 0 5 1 30.057 60.113 0.325 5.75 4 27.2 32.9
40 2 3 2 30.153 60.306 0.326 5.71 8 13.4 15.8
41 1 5 0 30.463 60.927 0.329 5.58 4 5.8 1.4
42 2 4 1 30.893 61.786 0.333 5.41 8 27.1 61.6
43 2 1 3 31.153 62.307 0.336 5.31 8 1.8 0.3
44 1 3 3 31.287 62.575 0.337 5.26 8 0.3 0.0
45 3 2 1 31.473 62.946 0.339 5.19 8 21.7 37.7
46 1 5 1 31.629 63.257 0.34 5.14 8 33.3 87.9
47 0 0 4 32.424 64.848 0.348 4.87 2 11.0 2.3
48 3 0 2 32.534 65.068 0.349 4.83 4 8.7 2.8
49 2 2 3 32.934 65.868 0.353 4.7 8 6.0 2.6
50 0 1 4 33.011 66.022 0.354 4.68 4 31.7 36.3
51 3 1 2 33.12 66.24 0.355 4.65 8 26.9 52.0
52 3 3 0 33.286 66.571 0.356 4.6 4 33.6 40.1
53 0 5 2 33.508 67.016 0.358 4.54 4 1.2 0.1
54 0 4 3 33.88 67.761 0.362 4.43 4 0.9 0.0
55 1 0 4 33.935 67.87 0.362 4.42 4 17.6 10.6
56 2 4 2 34.298 68.595 0.366 4.32 8 26.9 48.2
57 3 3 1 34.399 68.797 0.367 4.29 8 5.9 2.3
58 1 1 4 34.509 69.017 0.368 4.27 8 30.4 60.9
59 0 2 4 34.741 69.483 0.37 4.21 4 30.8 31.0
60 3 2 2 34.847 69.695 0.371 4.18 8 9.2 5.4
61 1 5 2 34.995 69.99 0.372 4.15 8 25.4 41.3
62 1 4 3 35.36 70.721 0.376 4.06 8 6.1 2.4
63 0 6 0 35.387 70.775 0.376 4.05 2 40.4 25.7
64 2 3 3 35.799 71.598 0.38 3.96 8 5.8 2.0
65 2 5 1 36.118 72.237 0.383 3.89 8 12.7 9.7
66 1 2 4 36.205 72.411 0.383 3.88 8 6.3 2.4
67 0 6 1 36.471 72.941 0.386 3.82 4 10.1 3.0
68 0 3 4 37.544 75.088 0.396 3.62 4 1.2 0.0
69 3 3 2 37.647 75.294 0.396 3.6 8 41.9 97.9
70 1 6 1 37.908 75.815 0.399 3.56 8 2.9 0.5
71 2 0 4 38.298 76.596 0.402 3.5 4 49.1 65.2
72 3 4 1 38.314 76.629 0.402 3.49 8 2.4 0.3
73 4 0 0 38.435 76.869 0.404 3.47 2 78.9 83.7
74 3 1 3 38.551 77.101 0.405 3.46 8 49.9 133.2
75 2 1 4 38.846 77.691 0.407 3.41 8 1.4 0.1
76 0 5 3 38.915 77.831 0.408 3.4 4 5.7 0.9
77 1 3 4 38.967 77.934 0.408 3.39 8 45.0 106.3
78 2 5 2 39.311 78.622 0.411 3.35 8 20.8 22.3
79 0 6 2 39.654 79.307 0.414 3.3 4 36.1 33.3
80 2 4 3 39.662 79.323 0.414 3.3 8 46.4 109.7
81 4 1 1 40.03 80.06 0.418 3.25 8 2.5 0.3
82 3 2 3 40.184 80.367 0.419 3.23 8 5.6 1.6
83 1 5 3 40.324 80.648 0.42 3.22 8 44.2 97.1
84 2 2 4 40.475 80.951 0.421 3.2 8 4.0 0.8
85 4 2 0 40.61 81.219 0.423 3.18 4 4.8 0.6
86 1 6 2 41.056 82.112 0.426 3.13 8 13.9 9.3
87 2 6 0 41.089 82.179 0.427 3.13 4 73.1 129.5
88 0 4 4 41.354 82.708 0.429 3.1 4 17.1 7.0
89 3 4 2 41.454 82.909 0.43 3.09 8 0.6 0.0
90 4 2 1 41.649 83.297 0.431 3.07 8 31.8 48.1
91 2 6 1 42.126 84.252 0.435 3.03 8 6.0 1.7
92 3 5 0 42.144 84.289 0.436 3.03 4 1.6 0.1
93 4 0 2 42.607 85.214 0.439 2.99 4 22.6 11.8
94 0 1 5 42.621 85.241 0.44 2.98 4 4.5 0.5
95 1 4 4 42.745 85.491 0.441 2.97 8 4.6 1.0
96 3 3 3 42.873 85.746 0.442 2.96 8 13.0 7.8
97 4 1 2 43.142 86.285 0.444 2.94 8 24.2 26.6
98 2 3 4 43.161 86.323 0.444 2.94 8 9.0 3.7
99 3 5 1 43.177 86.355 0.444 2.94 8 35.7 58.1
100 0 7 1 43.534 87.068 0.447 2.92 4 8.1 1.5
101 1 7 0 43.889 87.777 0.45 2.89 4 15.5 5.4
102 1 1 5 44.007 88.014 0.451 2.88 8 28.2 35.4
103 0 2 5 44.225 88.449 0.453 2.87 4 35.8 28.4
104 4 3 1 44.325 88.65 0.454 2.86 8 11.3 5.7
105 2 5 3 44.496 88.992 0.455 2.85 8 5.3 1.2
106 4 2 2 44.745 89.49 0.457 2.84 8 23.2 23.7
107 0 6 3 44.832 89.664 0.458 2.84 4 3.7 0.3
108 1 7 1 44.918 89.837 0.458 2.83 8 23.0 23.1
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 10.541 21.082 4.21062 18.2 1.6 1.6 5.6
2 0 2 0 11.13 22.26 3.9904 16.9 1.5 1.5 5.6
3 1 1 1 13.108 26.216 3.39642 1108.7 100.0 100.0 5.6
4 0 2 1 13.592 27.185 3.27764 580.9 52.4 52.4 5.6
5 0 0 2 15.551 31.101 2.8732 60.3 5.4 5.4 5.6
6 1 2 1 16.364 32.729 2.73395 94.3 8.5 8.5 5.6
7 0 1 2 16.555 33.11 2.70335 638.7 57.6 57.3 5.6
8 1 0 2 18.052 36.104 2.48576 237.5 21.4 21.2 5.7
9 2 0 0 18.108 36.216 2.4783 193.3 17.4 17.3 5.7
10 0 3 1 18.607 37.214 2.41412 128.7 11.6 11.5 5.7
11 1 1 2 18.939 37.878 2.37331 515.0 46.5 46.0 5.7
12 1 3 0 19.185 38.37 2.344 314.9 28.4 28.1 5.7
13 0 2 2 19.29 38.581 2.33167 196.5 17.7 17.5 5.7
14 2 1 1 20.608 41.216 2.18845 168.1 15.2 15.0 5.7
15 2 2 0 21.461 42.923 2.10531 237.8 21.4 21.1 5.7
16 0 4 0 22.71 45.42 1.9952 41.2 3.7 3.6 5.7
17 2 2 1 22.933 45.866 1.97681 858.1 77.4 76.0 5.7
18 0 4 1 24.122 48.243 1.88482 375.4 33.9 33.2 5.7
19 2 0 2 24.234 48.467 1.87664 165.7 14.9 14.6 5.7
20 2 1 2 24.939 49.878 1.82681 28.5 2.6 2.5 5.7
21 1 3 2 25.094 50.188 1.81626 348.1 31.4 30.7 5.7
22 1 4 1 25.927 51.854 1.76174 28.0 2.5 2.5 5.8
23 1 1 3 26.218 52.437 1.74353 384.2 34.7 33.8 5.8
24 2 3 1 26.451 52.902 1.72929 88.4 8.0 7.8 5.8
25 0 2 3 26.492 52.983 1.72682 155.6 14.0 13.7 5.8
26 2 2 2 26.974 53.948 1.69821 40.9 3.7 3.6 5.8
27 0 4 2 28.036 56.071 1.63882 41.3 3.7 3.6 5.8
28 3 1 0 28.431 56.862 1.61789 22.2 2.0 1.9 5.8
29 3 1 1 29.644 59.288 1.55735 75.8 6.8 6.6 5.8
30 2 4 0 29.711 59.423 1.55414 24.3 2.2 2.1 5.8
31 0 5 1 30.057 60.113 1.53793 32.9 3.0 2.9 5.8
32 2 3 2 30.153 60.306 1.53348 15.8 1.4 1.4 5.8
33 2 4 1 30.893 61.786 1.50024 61.6 5.6 5.3 5.8
34 3 2 1 31.473 62.946 1.47536 37.7 3.4 3.3 5.9
35 1 5 1 31.629 63.257 1.46885 87.9 7.9 7.6 5.9
36 0 1 4 33.011 66.022 1.41388 36.3 3.3 3.1 5.9
37 3 1 2 33.12 66.24 1.40976 52.0 4.7 4.5 5.9
38 3 3 0 33.286 66.571 1.40354 40.1 3.6 3.5 5.9
39 2 4 2 34.298 68.595 1.36698 48.2 4.3 4.1 5.9
40 1 1 4 34.509 69.017 1.35964 60.9 5.5 5.2 5.9
41 0 2 4 34.741 69.483 1.35167 31.0 2.8 2.7 5.9
42 1 5 2 34.995 69.99 1.34311 41.3 3.7 3.5 5.9
43 0 6 0 35.387 70.775 1.33013 28.0 2.5 2.4 5.9
44 3 3 2 37.647 75.294 1.26111 97.9 8.8 8.3 6.0
45 2 0 4 38.298 76.596 1.24288 65.5 5.9 5.5 6.0
46 4 0 0 38.435 76.869 1.23915 83.7 7.6 7.1 6.0
47 3 1 3 38.551 77.101 1.236 133.2 12.0 11.2 6.0
48 1 3 4 38.967 77.934 1.22486 106.3 9.6 9.0 6.0
49 2 5 2 39.311 78.622 1.21585 22.3 2.0 1.9 6.0
50 2 4 3 39.662 79.323 1.20686 143.0 12.9 12.0 6.0
51 1 5 3 40.324 80.648 1.19034 97.1 8.8 8.1 6.1
52 2 6 0 41.089 82.179 1.172 129.5 11.7 10.8 6.1
53 4 2 1 41.649 83.297 1.15908 48.1 4.3 4.0 6.1
54 4 0 2 42.607 85.214 1.13784 12.3 1.1 1.0 6.1
55 4 1 2 43.142 86.285 1.12645 30.3 2.7 2.5 6.1
56 3 5 1 43.177 86.355 1.12571 58.1 5.2 4.8 6.1
57 1 1 5 44.007 88.014 1.10872 35.4 3.2 2.9 6.2
58 0 2 5 44.225 88.449 1.10439 28.4 2.6 2.3 6.2
59 4 2 2 44.745 89.49 1.09423 23.7 2.1 1.9 6.2
60 1 7 1 44.918 89.837 1.09089 23.1 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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