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
1, g-aragonite
CaCO(3)
Orthorhombic P mcn Z = 4
R =0.021
8 .5 .1990
Ref.Str.:
Jarosch D., Heger G. (1986)
* Tschermaks Min. Petr. Mitt., 35, 127-131
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.9611 alpha = 90.0
b = 7.9672 beta = 90.0
c = 5.7404 gamma = 90.0
Unit cell volume (cub. angs.) = 226.9
Molar volume ( cub.cm/mol.) = 34.17
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.25 0.4151 0.2405 0.0 Ca = 1.00
2 0.25 0.7621 0.0852 0.0 C = 1.00
3 0.25 0.9222 0.0956 0.0 O = 1.00
4 0.4735 0.6807 0.0873 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.25 0.4151 0.2405
2 2 0.25 0.7621 0.0852
3 3 0.25 0.9222 0.0956
4 4 0.4735 0.6807 0.0873
5 1 0.75 0.5849 0.7595
6 2 0.75 0.2379 0.9148
7 3 0.75 0.0778 0.9044
8 4 0.5265 0.3193 0.9127
9 1 0.25 0.0849 0.7405
10 2 0.25 0.7379 0.5852
11 3 0.25 0.5778 0.5956
12 4 0.0265 0.8193 0.5873
13 1 0.75 0.9151 0.2595
14 2 0.75 0.2621 0.4148
15 3 0.75 0.4222 0.4044
16 4 0.9735 0.1807 0.4127
17 4 0.0265 0.6807 0.0873
18 4 0.9735 0.3193 0.9127
19 4 0.4735 0.8193 0.5873
20 4 0.5265 0.1807 0.4127
X-ray density (g/cm cub.) = 2.93
MU (1/cm) = 207.784 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
2.5457 4
2.4505 4
2.4157 3
2.6536 3
2.6536 3
2.5192 4
2.5457 4
2.4505 4
2.5192 4
2 C 1.872 3
1.2769 3
1.2846 4
1.2846 4
3 O 3.264 10
2.2212 4
2.9824 3
2.9824 3
3.1414 4
3.2273 4
3.0719 4
2.2212 4
3.1414 4
3.2273 4
3.0719 4
4 O 3.264 9
2.2212 3
3.0601 4
3.2273 3
3.1414 3
3.0719 3
2.7435 4
2.2176 4
3.0753 4
3.0753 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 9.52 19.04 0.107 70.19 4 2.0 2.3
2 1 1 0 10.539 21.078 0.119 56.88 4 6.2 16.9
3 0 2 0 11.149 22.298 0.126 50.6 2 6.3 7.8
4 1 1 1 13.112 26.223 0.147 36.01 8 43.8 1072.4
5 0 2 1 13.613 27.226 0.153 33.26 4 48.8 616.1
6 0 0 2 15.567 31.135 0.174 24.97 2 22.5 49.0
7 1 2 1 16.377 32.755 0.183 22.38 8 16.3 92.5
8 0 1 2 16.574 33.148 0.185 21.81 4 58.2 574.4
9 1 0 2 18.062 36.124 0.201 18.08 4 47.2 313.3
10 2 0 0 18.091 36.182 0.202 18.02 2 52.7 194.4
11 0 3 1 18.638 37.275 0.207 16.88 4 35.9 168.5
12 1 1 2 18.952 37.904 0.211 16.26 8 42.4 453.7
13 1 3 0 19.207 38.415 0.214 15.79 4 50.7 315.6
14 0 2 2 19.316 38.632 0.215 15.59 4 42.2 215.7
15 2 1 1 20.599 41.198 0.228 13.52 8 27.3 156.4
16 1 3 1 20.812 41.624 0.231 13.21 8 4.8 4.8
17 1 2 2 21.432 42.865 0.237 12.37 8 0.9 0.2
18 2 2 0 21.457 42.915 0.237 12.34 4 50.1 240.2
19 0 4 0 22.751 45.502 0.251 10.81 2 31.0 40.4
20 2 2 1 22.932 45.865 0.253 10.62 8 70.9 828.8
21 0 3 2 23.276 46.552 0.257 10.27 4 7.4 4.4
22 0 4 1 24.164 48.327 0.266 9.43 4 70.7 366.1
23 2 0 2 24.232 48.463 0.266 9.37 4 55.2 222.0
24 0 1 3 24.457 48.913 0.269 9.18 4 5.3 2.0
25 2 1 2 24.94 49.879 0.274 8.78 8 13.1 23.4
26 1 3 2 25.123 50.246 0.276 8.63 8 51.1 349.7
27 1 4 1 25.964 51.927 0.284 8.01 8 18.0 40.2
28 1 1 3 26.242 52.484 0.287 7.82 8 55.3 371.5
29 2 3 1 26.462 52.923 0.289 7.67 8 27.1 87.8
30 0 2 3 26.525 53.05 0.29 7.63 4 53.3 168.2
31 2 2 2 26.981 53.962 0.295 7.34 8 15.5 27.5
32 0 4 2 28.081 56.162 0.306 6.7 4 25.2 33.0
33 1 2 3 28.217 56.434 0.307 6.63 8 10.3 10.9
34 3 1 0 28.406 56.812 0.309 6.53 4 20.9 22.1
35 3 1 1 29.622 59.245 0.321 5.94 8 28.6 75.4
36 1 4 2 29.714 59.428 0.322 5.9 8 1.2 0.1
37 2 4 0 29.734 59.467 0.322 5.89 4 16.6 12.6
38 0 3 3 29.746 59.493 0.322 5.88 4 2.8 0.3
39 0 5 1 30.112 60.223 0.326 5.73 4 25.6 29.3
40 2 3 2 30.17 60.34 0.326 5.7 8 7.4 4.9
41 1 5 0 30.513 61.025 0.33 5.56 4 5.5 1.3
42 2 4 1 30.917 61.835 0.334 5.4 8 30.2 76.6
43 2 1 3 31.166 62.332 0.336 5.3 8 3.0 0.8
44 1 3 3 31.325 62.65 0.337 5.25 8 2.8 0.7
45 3 2 1 31.458 62.917 0.339 5.2 8 22.7 41.7
46 1 5 1 31.679 63.358 0.341 5.12 8 33.0 86.7
47 0 0 4 32.462 64.924 0.348 4.85 2 11.0 2.3
48 3 0 2 32.519 65.037 0.349 4.83 4 14.1 7.5
49 2 2 3 32.952 65.904 0.353 4.7 8 4.8 1.7
50 0 1 4 33.051 66.101 0.354 4.67 4 37.6 51.2
51 3 1 2 33.107 66.213 0.355 4.65 8 23.0 38.2
52 3 3 0 33.279 66.558 0.356 4.6 4 34.5 42.6
53 0 5 2 33.567 67.133 0.359 4.52 4 1.1 0.0
54 0 4 3 33.933 67.866 0.362 4.42 4 0.8 0.0
55 1 0 4 33.969 67.939 0.363 4.41 4 9.8 3.3
56 2 4 2 34.327 68.655 0.366 4.31 8 26.6 47.5
57 3 3 1 34.394 68.788 0.367 4.3 8 5.4 2.0
58 1 1 4 34.545 69.09 0.368 4.26 8 32.5 70.0
59 0 2 4 34.786 69.572 0.37 4.2 4 28.8 27.1
60 3 2 2 34.84 69.681 0.371 4.18 8 9.4 5.8
61 1 5 2 35.05 70.1 0.373 4.13 8 24.7 39.3
62 1 4 3 35.409 70.818 0.376 4.05 8 9.3 5.5
63 0 6 0 35.457 70.914 0.377 4.04 2 39.4 24.4
64 2 3 3 35.826 71.652 0.38 3.96 8 1.3 0.1
65 2 5 1 36.158 72.316 0.383 3.89 8 13.7 11.3
66 1 2 4 36.247 72.493 0.384 3.87 8 8.9 4.7
67 0 6 1 36.542 73.083 0.386 3.81 4 5.8 1.0
68 0 3 4 37.597 75.193 0.396 3.61 4 6.1 1.0
69 3 3 2 37.649 75.299 0.396 3.6 8 42.3 100.1
70 1 6 1 37.975 75.95 0.399 3.55 8 3.2 0.6
71 2 0 4 38.323 76.646 0.403 3.49 4 39.1 41.5
72 3 4 1 38.323 76.647 0.403 3.49 8 0.5 0.0
73 4 0 0 38.393 76.787 0.403 3.48 2 79.0 84.4
74 3 1 3 38.549 77.098 0.405 3.46 8 49.6 132.4
75 2 1 4 38.872 77.745 0.407 3.41 8 1.6 0.1
76 0 5 3 38.982 77.964 0.408 3.39 4 2.8 0.2
77 1 3 4 39.016 78.033 0.409 3.39 8 42.6 95.5
78 2 5 2 39.356 78.712 0.412 3.34 8 22.6 26.5
79 2 4 3 39.701 79.401 0.415 3.29 8 46.2 109.1
80 0 6 2 39.729 79.458 0.415 3.29 4 40.7 42.3
81 4 1 1 39.993 79.987 0.417 3.26 8 0.4 0.0
82 3 2 3 40.188 80.375 0.419 3.23 8 9.0 4.0
83 1 5 3 40.387 80.775 0.421 3.21 8 43.0 92.1
84 2 2 4 40.507 81.015 0.422 3.19 8 9.3 4.3
85 4 2 0 40.576 81.153 0.422 3.19 4 6.0 0.9
86 1 6 2 41.128 82.257 0.427 3.12 8 18.0 15.7
87 2 6 0 41.146 82.291 0.427 3.12 4 74.8 135.8
88 0 4 4 41.418 82.837 0.429 3.09 4 18.4 8.1
89 3 4 2 41.47 82.94 0.43 3.09 8 1.5 0.1
90 4 2 1 41.618 83.235 0.431 3.07 8 32.2 49.6
91 3 5 0 42.168 84.335 0.436 3.02 4 2.7 0.2
92 2 6 1 42.184 84.369 0.436 3.02 8 6.3 1.8
93 4 0 2 42.575 85.151 0.439 2.99 4 22.1 11.3
94 0 1 5 42.677 85.353 0.44 2.98 4 11.1 2.9
95 1 4 4 42.807 85.613 0.441 2.97 8 7.4 2.5
96 3 3 3 42.886 85.772 0.442 2.96 8 11.7 6.3
97 4 1 2 43.113 86.225 0.444 2.95 8 22.7 23.7
98 2 3 4 43.202 86.405 0.444 2.94 8 14.5 9.6
99 3 5 1 43.203 86.405 0.444 2.94 8 34.4 54.1
100 0 7 1 43.626 87.251 0.448 2.91 4 8.2 1.5
101 1 7 0 43.976 87.951 0.451 2.89 4 15.1 5.1
102 1 1 5 44.06 88.12 0.451 2.88 8 29.6 39.1
103 0 2 5 44.286 88.571 0.453 2.87 4 26.3 15.5
104 4 3 1 44.303 88.607 0.453 2.87 8 13.3 7.9
105 2 5 3 44.551 89.102 0.455 2.85 8 5.3 1.2
106 4 2 2 44.721 89.441 0.457 2.84 8 23.8 25.0
107 0 6 3 44.917 89.834 0.458 2.83 4 3.2 0.2
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 21.078 4.21137 16.9 1.6 1.6 5.6
2 1 1 1 13.112 26.223 3.39558 1072.4 100.0 100.0 5.6
3 0 2 1 13.613 27.226 3.27275 616.1 57.4 57.4 5.6
4 0 0 2 15.567 31.135 2.8702 49.0 4.6 4.5 5.6
5 1 2 1 16.377 32.755 2.73187 92.5 8.6 8.6 5.6
6 0 1 2 16.574 33.148 2.70032 574.4 53.6 53.3 5.6
7 1 0 2 18.062 36.124 2.48438 313.3 29.2 29.0 5.7
8 2 0 0 18.091 36.182 2.48055 194.4 18.1 18.0 5.7
9 0 3 1 18.638 37.275 2.41029 168.5 15.7 15.6 5.7
10 1 1 2 18.952 37.904 2.37175 453.7 42.3 41.9 5.7
11 1 3 0 19.207 38.415 2.34137 315.6 29.4 29.1 5.7
12 0 2 2 19.316 38.632 2.32871 215.7 20.1 19.9 5.7
13 2 1 1 20.599 41.198 2.18939 156.4 14.6 14.4 5.7
14 2 2 0 21.457 42.915 2.10568 240.2 22.4 22.1 5.7
15 0 4 0 22.751 45.502 1.9918 40.4 3.8 3.7 5.7
16 2 2 1 22.932 45.865 1.97688 828.8 77.3 75.9 5.7
17 0 4 1 24.164 48.327 1.88174 366.1 34.1 33.4 5.7
18 2 0 2 24.232 48.463 1.87677 222.0 20.7 20.3 5.7
19 2 1 2 24.94 49.879 1.82677 23.4 2.2 2.1 5.7
20 1 3 2 25.123 50.246 1.81428 349.7 32.6 31.9 5.8
21 1 4 1 25.964 51.927 1.75943 40.2 3.7 3.7 5.8
22 1 1 3 26.242 52.484 1.74208 371.5 34.6 33.7 5.8
23 2 3 1 26.462 52.923 1.72864 87.8 8.2 8.0 5.8
24 0 2 3 26.525 53.05 1.72481 168.2 15.7 15.3 5.8
25 2 2 2 26.981 53.962 1.69779 27.5 2.6 2.5 5.8
26 0 4 2 28.081 56.162 1.63638 33.0 3.1 3.0 5.8
27 1 2 3 28.217 56.434 1.62916 10.9 1.0 1.0 5.8
28 3 1 0 28.406 56.812 1.61919 22.1 2.1 2.0 5.8
29 3 1 1 29.622 59.245 1.55838 75.4 7.0 6.8 5.8
30 2 4 0 29.734 59.467 1.55308 12.9 1.2 1.2 5.8
31 0 5 1 30.112 60.223 1.53538 29.3 2.7 2.6 5.8
32 2 4 1 30.917 61.835 1.49918 76.6 7.1 6.9 5.8
33 3 2 1 31.458 62.917 1.47598 41.7 3.9 3.7 5.9
34 1 5 1 31.679 63.358 1.46675 86.7 8.1 7.8 5.9
35 0 1 4 33.051 66.101 1.41237 51.2 4.8 4.6 5.9
36 3 1 2 33.107 66.213 1.41026 38.2 3.6 3.4 5.9
37 3 3 0 33.279 66.558 1.40379 42.6 4.0 3.8 5.9
38 2 4 2 34.327 68.655 1.36593 47.5 4.4 4.2 5.9
39 1 1 4 34.545 69.09 1.3584 70.0 6.5 6.2 5.9
40 0 2 4 34.786 69.572 1.35016 27.1 2.5 2.4 5.9
41 1 5 2 35.05 70.1 1.34127 39.3 3.7 3.5 5.9
42 0 6 0 35.457 70.914 1.32787 24.4 2.3 2.2 5.9
43 2 5 1 36.158 72.316 1.30553 11.3 1.1 1.0 5.9
44 3 3 2 37.649 75.299 1.26104 100.1 9.3 8.8 6.0
45 2 0 4 38.323 76.646 1.24219 41.5 3.9 3.6 6.0
46 4 0 0 38.393 76.787 1.24028 84.4 7.9 7.4 6.0
47 3 1 3 38.549 77.098 1.23603 132.4 12.3 11.5 6.0
48 1 3 4 39.016 78.033 1.22355 95.5 8.9 8.3 6.0
49 2 5 2 39.356 78.712 1.21469 26.5 2.5 2.3 6.0
50 2 4 3 39.701 79.401 1.20587 151.4 14.1 13.1 6.0
51 1 5 3 40.387 80.775 1.18879 92.1 8.6 8.0 6.1
52 2 6 0 41.146 82.291 1.17068 151.5 14.1 13.1 6.1
53 4 2 1 41.618 83.235 1.15979 49.6 4.6 4.3 6.1
54 4 0 2 42.575 85.151 1.13852 11.3 1.1 1.0 6.1
55 4 1 2 43.113 86.225 1.12707 23.7 2.2 2.0 6.1
56 3 5 1 43.203 86.405 1.12519 63.7 5.9 5.4 6.1
57 1 1 5 44.06 88.12 1.10766 39.1 3.6 3.3 6.2
58 0 2 5 44.286 88.571 1.10318 23.4 2.2 2.0 6.2
59 4 2 2 44.721 89.441 1.09469 25.0 2.3 2.1 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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