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
3, g-aragonite
CaCO(3)
Orthorhombic P mcn Z = 4
Pmcn
25 .3 .1905
Ref.Str.:
E.N. Caspi, B. Pokroy et al. (2005)
* Acta Cryst., B 61, 129-132
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.9618 alpha = 90.0
b = 7.9691 beta = 90.0
c = 5.7429 gamma = 90.0
Unit cell volume (cub. angs.) = 227.08
Molar volume ( cub.cm/mol.) = 34.19
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.25 0.415 0.7599 0.0 Ca = 1.00
2 0.25 0.7619 0.9176 0.0 C = 1.00
3 0.25 0.9224 0.9055 0.0 O = 1.00
4 0.475 0.6801 0.9128 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 0.7599
2 2 0.25 0.7619 0.9176
3 3 0.25 0.9224 0.9055
4 4 0.475 0.6801 0.9128
5 1 0.75 0.585 0.2401
6 2 0.75 0.2381 0.0824
7 3 0.75 0.0776 0.0945
8 4 0.525 0.3199 0.0872
9 1 0.25 0.085 0.2599
10 2 0.25 0.7381 0.4176
11 3 0.25 0.5776 0.4055
12 4 0.025 0.8199 0.4128
13 1 0.75 0.915 0.7401
14 2 0.75 0.2619 0.5824
15 3 0.75 0.4224 0.5945
16 4 0.975 0.1801 0.5872
17 4 0.025 0.6801 0.9128
18 4 0.975 0.3199 0.0872
19 4 0.475 0.8199 0.4128
20 4 0.525 0.1801 0.5872
X-ray density (g/cm cub.) = 2.93
MU (1/cm) = 207.614 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
2.4438 4
2.4127 3
2.657 3
2.657 3
2.5197 4
2.5457 4
2.4438 4
2.5197 4
2 C 1.872 3
1.2805 3
1.2931 4
1.2931 4
3 O 3.264 10
2.2305 4
2.9773 3
2.9773 3
3.225 4
3.1496 4
3.0693 4
2.2305 4
3.225 4
3.1496 4
3.0693 4
4 O 3.264 9
2.2305 3
3.0508 4
3.1496 3
3.225 3
3.0693 3
2.7291 4
2.2327 4
3.0799 4
3.0799 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 9.516 19.033 0.107 70.25 4 2.2 2.7
2 1 1 0 10.537 21.074 0.119 56.9 4 5.6 14.0
3 0 2 0 11.146 22.293 0.125 50.62 2 6.0 7.1
4 1 1 1 13.108 26.216 0.147 36.03 8 43.8 1073.0
5 0 2 1 13.609 27.217 0.153 33.28 4 48.5 608.4
6 0 0 2 15.561 31.121 0.174 25.0 2 21.6 45.3
7 1 2 1 16.373 32.746 0.183 22.4 8 16.7 97.3
8 0 1 2 16.567 33.134 0.185 21.83 4 57.7 563.4
9 1 0 2 18.055 36.111 0.201 18.1 4 46.8 306.9
10 2 0 0 18.088 36.177 0.202 18.02 2 52.4 192.2
11 0 3 1 18.632 37.264 0.207 16.89 4 36.1 170.3
12 1 1 2 18.945 37.89 0.211 16.28 8 42.8 461.7
13 1 3 0 19.203 38.406 0.214 15.8 4 50.6 313.3
14 0 2 2 19.309 38.617 0.215 15.61 4 42.3 216.4
15 2 1 1 20.595 41.19 0.228 13.52 8 27.5 158.2
16 1 3 1 20.806 41.613 0.231 13.22 8 4.8 4.8
17 1 2 2 21.425 42.85 0.237 12.38 8 0.4 0.0
18 2 2 0 21.454 42.907 0.237 12.34 4 50.0 239.3
19 0 4 0 22.745 45.49 0.251 10.82 2 31.6 41.8
20 2 2 1 22.927 45.855 0.253 10.63 8 70.9 829.2
21 0 3 2 23.268 46.535 0.256 10.28 4 7.2 4.1
22 0 4 1 24.157 48.314 0.266 9.44 4 70.6 364.6
23 2 0 2 24.225 48.45 0.266 9.38 4 54.7 218.0
24 0 1 3 24.446 48.892 0.269 9.19 4 6.0 2.5
25 2 1 2 24.932 49.865 0.274 8.78 8 13.6 25.2
26 1 3 2 25.115 50.23 0.276 8.64 8 51.0 348.5
27 1 4 1 25.957 51.913 0.284 8.01 8 17.9 39.7
28 1 1 3 26.231 52.462 0.287 7.82 8 55.4 373.0
29 2 3 1 26.456 52.911 0.289 7.67 8 27.3 88.9
30 0 2 3 26.514 53.028 0.29 7.64 4 53.4 168.9
31 2 2 2 26.973 53.947 0.294 7.34 8 15.7 28.0
32 0 4 2 28.072 56.144 0.305 6.71 4 25.3 33.2
33 1 2 3 28.206 56.411 0.307 6.63 8 10.2 10.8
34 3 1 0 28.402 56.803 0.309 6.53 4 20.1 20.6
35 3 1 1 29.617 59.234 0.321 5.94 8 28.8 76.4
36 1 4 2 29.704 59.409 0.322 5.9 8 1.4 0.2
37 2 4 0 29.727 59.454 0.322 5.89 4 16.1 11.9
38 0 3 3 29.735 59.469 0.322 5.89 4 2.9 0.4
39 0 5 1 30.103 60.206 0.326 5.73 4 25.3 28.4
40 2 3 2 30.162 60.323 0.326 5.7 8 7.0 4.4
41 1 5 0 30.505 61.01 0.329 5.56 4 5.2 1.2
42 2 4 1 30.91 61.819 0.333 5.4 8 30.1 76.1
43 2 1 3 31.155 62.31 0.336 5.31 8 3.6 1.0
44 1 3 3 31.313 62.626 0.337 5.25 8 2.6 0.6
45 3 2 1 31.452 62.904 0.339 5.2 8 22.4 40.5
46 1 5 1 31.67 63.341 0.341 5.12 8 33.2 87.8
47 0 0 4 32.447 64.893 0.348 4.86 2 11.7 2.6
48 3 0 2 32.511 65.021 0.349 4.84 4 14.7 8.1
49 2 2 3 32.941 65.881 0.353 4.7 8 4.5 1.5
50 0 1 4 33.035 66.07 0.354 4.67 4 38.2 52.8
51 3 1 2 33.098 66.197 0.354 4.66 8 23.6 40.3
52 3 3 0 33.272 66.545 0.356 4.6 4 34.9 43.4
53 0 5 2 33.556 67.111 0.359 4.52 4 1.6 0.1
54 0 4 3 33.92 67.839 0.362 4.42 4 1.0 0.0
55 1 0 4 33.954 67.907 0.363 4.41 4 9.9 3.3
56 2 4 2 34.317 68.635 0.366 4.31 8 27.1 49.1
57 3 3 1 34.387 68.774 0.367 4.3 8 5.0 1.6
58 1 1 4 34.529 69.058 0.368 4.26 8 31.7 66.6
59 0 2 4 34.77 69.539 0.37 4.2 4 28.3 26.1
60 3 2 2 34.832 69.663 0.371 4.19 8 9.2 5.5
61 1 5 2 35.039 70.078 0.373 4.14 8 25.1 40.3
62 1 4 3 35.396 70.792 0.376 4.05 8 9.4 5.6
63 0 6 0 35.447 70.894 0.376 4.04 2 39.1 24.0
64 2 3 3 35.813 71.627 0.38 3.96 8 1.2 0.1
65 2 5 1 36.148 72.297 0.383 3.89 8 13.7 11.3
66 1 2 4 36.23 72.46 0.384 3.87 8 9.0 4.9
67 0 6 1 36.531 73.062 0.386 3.81 4 5.7 1.0
68 0 3 4 37.58 75.159 0.396 3.62 4 6.6 1.2
69 3 3 2 37.64 75.279 0.396 3.6 8 42.1 98.9
70 1 6 1 37.964 75.928 0.399 3.55 8 3.4 0.6
71 2 0 4 38.307 76.614 0.402 3.49 4 39.8 42.9
72 3 4 1 38.315 76.629 0.402 3.49 8 0.2 0.0
73 4 0 0 38.387 76.773 0.403 3.48 2 79.6 85.5
74 3 1 3 38.537 77.074 0.404 3.46 8 49.4 131.1
75 2 1 4 38.856 77.712 0.407 3.41 8 1.1 0.1
76 0 5 3 38.967 77.934 0.408 3.39 4 3.1 0.3
77 1 3 4 38.999 77.999 0.408 3.39 8 42.8 96.3
78 2 5 2 39.344 78.689 0.412 3.34 8 22.8 26.9
79 2 4 3 39.687 79.374 0.415 3.29 8 46.1 108.6
80 0 6 2 39.716 79.432 0.415 3.29 4 40.4 41.7
81 4 1 1 39.986 79.971 0.417 3.26 8 0.1 0.0
82 3 2 3 40.175 80.35 0.419 3.23 8 8.9 4.0
83 1 5 3 40.372 80.745 0.42 3.21 8 42.8 91.2
84 2 2 4 40.49 80.981 0.421 3.2 8 8.9 3.9
85 4 2 0 40.569 81.137 0.422 3.19 4 5.8 0.8
86 1 6 2 41.115 82.23 0.427 3.13 8 18.1 15.9
87 2 6 0 41.134 82.269 0.427 3.12 4 75.2 136.9
88 0 4 4 41.4 82.8 0.429 3.1 4 17.9 7.7
89 3 4 2 41.458 82.917 0.43 3.09 8 1.4 0.1
90 4 2 1 41.609 83.218 0.431 3.08 8 31.9 48.6
91 3 5 0 42.157 84.315 0.436 3.02 4 2.7 0.2
92 2 6 1 42.172 84.345 0.436 3.02 8 5.9 1.6
93 4 0 2 42.565 85.131 0.439 2.99 4 21.5 10.7
94 0 1 5 42.654 85.308 0.44 2.98 4 11.3 3.0
95 1 4 4 42.788 85.576 0.441 2.97 8 7.8 2.8
96 3 3 3 42.872 85.744 0.442 2.96 8 11.2 5.8
97 4 1 2 43.102 86.204 0.444 2.95 8 22.9 23.9
98 2 3 4 43.184 86.369 0.444 2.94 8 14.6 9.8
99 3 5 1 43.192 86.383 0.444 2.94 8 34.2 53.3
100 0 7 1 43.612 87.224 0.448 2.91 4 8.6 1.7
101 1 7 0 43.962 87.925 0.451 2.89 4 15.0 5.1
102 1 1 5 44.037 88.075 0.451 2.88 8 29.1 37.8
103 0 2 5 44.263 88.525 0.453 2.87 4 26.6 15.7
104 4 3 1 44.294 88.587 0.453 2.87 8 13.8 8.5
105 2 5 3 44.535 89.07 0.455 2.85 8 5.5 1.4
106 4 2 2 44.709 89.419 0.457 2.84 8 24.0 25.4
107 0 6 3 44.9 89.8 0.458 2.83 4 2.6 0.2
108 1 7 1 44.993 89.987 0.459 2.83 8 23.0 23.2
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 10.537 21.074 4.2121 14.0 1.3 1.3 5.6
2 1 1 1 13.108 26.216 3.39647 1073.0 100.0 100.0 5.6
3 0 2 1 13.609 27.217 3.27375 608.4 56.7 56.7 5.6
4 0 0 2 15.561 31.121 2.87143 45.3 4.2 4.2 5.6
5 1 2 1 16.373 32.746 2.73257 97.3 9.1 9.0 5.6
6 0 1 2 16.567 33.134 2.70141 563.4 52.5 52.2 5.6
7 1 0 2 18.055 36.111 2.48527 306.9 28.6 28.4 5.7
8 2 0 0 18.088 36.177 2.48092 192.2 17.9 17.8 5.7
9 0 3 1 18.632 37.264 2.41095 170.3 15.9 15.7 5.7
10 1 1 2 18.945 37.89 2.37257 461.7 43.0 42.6 5.7
11 1 3 0 19.203 38.406 2.34189 313.3 29.2 28.9 5.7
12 0 2 2 19.309 38.617 2.32956 216.4 20.2 20.0 5.7
13 2 1 1 20.595 41.19 2.18981 158.2 14.7 14.6 5.7
14 2 2 0 21.454 42.907 2.10605 239.3 22.3 22.0 5.7
15 0 4 0 22.745 45.49 1.99229 41.8 3.9 3.8 5.7
16 2 2 1 22.927 45.855 1.97728 829.2 77.3 75.9 5.7
17 0 4 1 24.157 48.314 1.88224 364.6 34.0 33.3 5.7
18 2 0 2 24.225 48.45 1.87727 218.0 20.3 19.9 5.7
19 2 1 2 24.932 49.865 1.82726 25.2 2.3 2.3 5.7
20 1 3 2 25.115 50.23 1.81483 348.5 32.5 31.7 5.8
21 1 4 1 25.957 51.913 1.75987 39.7 3.7 3.6 5.8
22 1 1 3 26.231 52.462 1.74275 373.0 34.8 33.9 5.8
23 2 3 1 26.456 52.911 1.72901 88.9 8.3 8.1 5.8
24 0 2 3 26.514 53.028 1.72549 168.9 15.7 15.3 5.8
25 2 2 2 26.973 53.947 1.69823 28.0 2.6 2.5 5.8
26 0 4 2 28.072 56.144 1.63687 33.2 3.1 3.0 5.8
27 1 2 3 28.206 56.411 1.62975 10.8 1.0 1.0 5.8
28 3 1 0 28.402 56.803 1.61943 20.6 1.9 1.9 5.8
29 3 1 1 29.617 59.234 1.55865 76.4 7.1 6.9 5.8
30 2 4 0 29.727 59.454 1.5534 12.3 1.1 1.1 5.8
31 0 5 1 30.103 60.206 1.53578 28.4 2.7 2.6 5.8
32 2 4 1 30.91 61.819 1.49951 76.1 7.1 6.8 5.8
33 3 2 1 31.452 62.904 1.47624 40.5 3.8 3.6 5.9
34 1 5 1 31.67 63.341 1.46711 87.8 8.2 7.8 5.9
35 0 1 4 33.035 66.07 1.41297 52.8 4.9 4.7 5.9
36 3 1 2 33.098 66.197 1.41056 40.3 3.8 3.6 5.9
37 3 3 0 33.272 66.545 1.40403 43.4 4.0 3.9 5.9
38 2 4 2 34.317 68.635 1.36628 49.1 4.6 4.3 5.9
39 1 1 4 34.529 69.058 1.35894 66.6 6.2 5.9 5.9
40 0 2 4 34.77 69.539 1.35071 26.1 2.4 2.3 5.9
41 1 5 2 35.039 70.078 1.34164 40.3 3.8 3.6 5.9
42 0 6 0 35.447 70.894 1.32819 24.0 2.2 2.1 5.9
43 2 5 1 36.148 72.297 1.30583 11.3 1.0 1.0 5.9
44 3 3 2 37.64 75.279 1.26132 98.9 9.2 8.7 6.0
45 2 0 4 38.307 76.614 1.24264 42.9 4.0 3.7 6.0
46 4 0 0 38.387 76.773 1.24046 85.5 8.0 7.5 6.0
47 3 1 3 38.537 77.074 1.23636 131.1 12.2 11.4 6.0
48 1 3 4 38.999 77.999 1.22401 96.3 9.0 8.4 6.0
49 2 5 2 39.344 78.689 1.21499 26.9 2.5 2.3 6.0
50 2 4 3 39.687 79.374 1.20622 150.3 14.0 13.0 6.0
51 1 5 3 40.372 80.745 1.18916 91.2 8.5 7.9 6.1
52 2 6 0 41.134 82.269 1.17094 152.8 14.2 13.2 6.1
53 4 2 1 41.609 83.218 1.15998 48.6 4.5 4.2 6.1
54 4 1 2 43.102 86.204 1.12729 23.9 2.2 2.0 6.1
55 3 5 1 43.192 86.383 1.12542 63.0 5.9 5.4 6.1
56 1 1 5 44.037 88.075 1.10811 37.8 3.5 3.2 6.2
57 0 2 5 44.263 88.525 1.10363 15.7 1.5 1.3 6.2
58 4 2 2 44.709 89.419 1.09491 25.4 2.4 2.1 6.2
59 1 7 1 44.993 89.987 1.08947 23.2 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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