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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FLUORAPATITE
17, t-apatite, at 25.8 GPa, f-apatite,DF
Ca(5)[PO(4)](3)F
Hexagonal P 6(3)/m Z = 2
R =0.0363 NR =414
11 .4 .23
Ref.Str.:
M.J. Rucks, G.J. Finkelstein, D. Zhang, P.K. Dera, T.S. Duffy (2023)
* Amer. Mineral., 108, 731-737, doi:10.2138/am-2022-8410
R: Locality - Durango, Mexico. The behavior of a natural
fluorapatite crystal under compression to 61 GPa. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 8.7588 alpha = 90.0
b = 8.7588 beta = 90.0
c = 6.5171 gamma = 120.0
Unit cell volume (cub. angs.) = 432.99
Molar volume ( cub.cm/mol.) = 130.4
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.6667 0.3333 0.9978 0.0 Ca = 1.00
2 0.9826 0.2233 0.25 0.0 Ca = 1.00
3 0.3717 0.3981 0.25 0.0 P = 1.00
4 0.4854 0.3144 0.25 0.0 O = 1.00
5 0.4795 0.5967 0.25 0.0 O = 1.00
6 0.2537 0.3412 0.0636 0.0 O = 1.00
7 0.0 0.0 0.399 0.0 F = 0.5 , F = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.6667 0.3333 0.9978
2 2 0.9826 0.2233 0.25
3 3 0.3717 0.3981 0.25
4 4 0.4854 0.3144 0.25
5 5 0.4795 0.5967 0.25
6 6 0.2537 0.3412 0.0636
7 7 0.0 0.0 0.399
8 2 0.7767 0.7593 0.25
9 2 0.2407 0.0174 0.25
10 3 0.6019 0.9736 0.25
11 3 0.0264 0.6283 0.25
12 4 0.6856 0.171 0.25
13 4 0.829 0.5146 0.25
14 5 0.4033 0.8828 0.25
15 5 0.1172 0.5205 0.25
16 6 0.6588 0.9125 0.0636
17 6 0.0875 0.7463 0.0636
18 1 0.3333 0.6667 0.4978
19 2 0.0174 0.7767 0.75
20 3 0.6283 0.6019 0.75
21 4 0.5146 0.6856 0.75
22 5 0.5205 0.4033 0.75
23 6 0.7463 0.6588 0.5636
24 7 0.0 0.0 0.899
25 2 0.2233 0.2407 0.75
26 2 0.7593 0.9826 0.75
27 3 0.3981 0.0264 0.75
28 3 0.9736 0.3717 0.75
29 4 0.3144 0.829 0.75
30 4 0.171 0.4854 0.75
31 5 0.5967 0.1172 0.75
32 5 0.8828 0.4795 0.75
33 6 0.3412 0.0875 0.5636
34 6 0.9125 0.2537 0.5636
35 1 0.6667 0.3333 0.5022
36 6 0.2537 0.3412 0.4364
37 7 0.0 0.0 0.101
38 6 0.6588 0.9125 0.4364
39 6 0.0875 0.7463 0.4364
40 1 0.3333 0.6667 0.0022
41 6 0.7463 0.6588 0.9364
42 7 0.0 0.0 0.601
43 6 0.3412 0.0875 0.9364
44 6 0.9125 0.2537 0.9364
X-ray density (g/cm cub.) = 3.87
MU (1/cm) = 321.044 Mass attenuation coefficient (cm**2/g) = 83.024
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.88 9
2.2332 4
2.2332 4
2.2332 4
2.3252 5
2.3251 5
2.3251 5
2.6048 6
2.6047 6
2.6046 6
2 Ca 2.88 8
2.3935 6
2.2559 7
2.4051 4
2.2578 5
2.1882 6
2.3935 6
2.2559 7
2.1882 6
3 P 2.232 4
1.5032 4
1.5084 5
1.5089 6
1.5089 6
4 O 3.264 7
2.4988 5
2.475 6
2.6182 4
2.6182 4
2.6854 6
2.475 6
2.6854 6
5 O 3.264 9
2.4988 4
2.4432 6
2.8977 5
2.8977 5
2.6923 6
2.9432 6
2.4432 6
2.6923 6
2.9432 6
6 O 3.264 10
2.475 4
2.4432 5
2.6923 5
2.9432 5
2.8946 7
2.6855 4
2.4296 6
2.6995 7
2.8133 6
2.8135 6
7 F ,F 3.228 8
2.8946 6
2.8946 6
2.8947 6
2.6995 6
1.9421 7
2.6995 6
2.6996 6
1.3165 7
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 1 0 0 5.828 11.657 0.066 190.98 6 10.5 67.8
2 1 0 1 8.965 17.929 0.101 79.43 12 8.0 32.8
3 1 1 0 10.13 20.261 0.114 61.74 6 4.5 4.0
4 2 0 0 11.718 23.436 0.132 45.6 6 30.1 132.4
5 1 1 1 12.234 24.469 0.138 41.66 12 21.3 120.7
6 2 0 1 13.591 27.182 0.153 33.38 12 3.5 2.6
7 0 0 2 13.673 27.347 0.153 32.95 2 122.0 523.1
8 1 0 2 14.909 29.817 0.167 27.4 12 23.5 97.1
9 1 2 0 15.585 31.171 0.174 24.91 6 60.1 287.7
10 2 1 0 15.585 31.171 0.174 24.91 6 18.3 26.8
11 1 2 1 17.069 34.138 0.191 20.46 12 107.1 1503.0
12 2 1 1 17.069 34.138 0.191 20.46 12 62.3 508.7
13 1 1 2 17.136 34.272 0.191 20.29 12 90.6 1066.7
14 3 0 0 17.737 35.474 0.198 18.82 6 119.5 859.8
15 2 0 2 18.159 36.318 0.202 17.87 12 50.4 290.5
16 3 0 1 19.073 38.146 0.212 16.04 12 21.7 48.2
17 2 2 0 20.596 41.192 0.228 13.52 6 17.4 13.1
18 1 2 2 20.969 41.938 0.232 12.99 12 17.3 25.0
19 2 1 2 20.969 41.938 0.232 12.99 12 34.2 97.0
20 1 3 0 21.478 42.955 0.238 12.31 6 71.0 198.7
21 3 1 0 21.478 42.955 0.238 12.31 6 88.0 305.1
22 1 0 3 21.644 43.288 0.239 12.1 12 15.1 17.6
23 2 2 1 21.783 43.567 0.241 11.93 12 48.2 177.2
24 1 3 1 22.628 45.256 0.25 10.95 12 36.0 90.8
25 3 1 1 22.628 45.256 0.25 10.95 12 28.1 55.2
26 3 0 2 22.681 45.362 0.25 10.89 12 46.7 151.9
27 1 1 3 23.316 46.633 0.257 10.23 12 33.1 71.9
28 4 0 0 23.966 47.932 0.264 9.61 6 26.6 21.8
29 2 0 3 24.119 48.237 0.265 9.47 12 38.7 91.0
30 4 0 1 25.027 50.053 0.275 8.71 12 11.4 7.3
31 2 2 2 25.076 50.152 0.275 8.67 12 115.4 738.7
32 1 3 2 25.837 51.675 0.283 8.1 12 14.7 11.1
33 3 1 2 25.837 51.675 0.283 8.1 12 35.3 64.7
34 2 3 0 26.272 52.545 0.287 7.8 6 1.3 0.0
35 3 2 0 26.272 52.545 0.287 7.8 6 34.1 29.0
36 1 2 3 26.415 52.83 0.289 7.7 12 108.5 580.2
37 2 1 3 26.415 52.83 0.289 7.7 12 57.0 160.0
38 2 3 1 27.268 54.535 0.297 7.16 12 57.8 153.3
39 3 2 1 27.268 54.535 0.297 7.16 12 44.8 91.9
40 1 4 0 27.733 55.466 0.302 6.89 6 71.0 111.1
41 4 1 0 27.733 55.466 0.302 6.89 6 100.8 224.0
42 3 0 3 27.871 55.742 0.303 6.82 12 18.8 15.4
43 4 0 2 28.032 56.065 0.305 6.73 12 66.0 187.4
44 0 0 4 28.215 56.429 0.307 6.63 2 211.2 315.5
45 1 4 1 28.694 57.388 0.312 6.38 12 28.9 34.0
46 4 1 1 28.694 57.388 0.312 6.38 12 15.9 10.3
47 1 0 4 28.918 57.836 0.314 6.27 12 27.6 30.6
48 2 2 3 29.965 59.93 0.324 5.79 12 25.1 23.4
49 2 3 2 30.12 60.239 0.326 5.72 12 56.6 117.2
50 3 2 2 30.12 60.239 0.326 5.72 12 18.0 11.9
51 1 1 4 30.294 60.587 0.327 5.65 12 1.4 0.1
52 5 0 0 30.514 61.027 0.33 5.56 6 35.3 22.2
53 1 3 3 30.643 61.286 0.331 5.51 12 24.8 21.8
54 3 1 3 30.643 61.286 0.331 5.51 12 23.3 19.1
55 2 0 4 30.968 61.935 0.334 5.38 12 22.8 17.9
56 5 0 1 31.421 62.841 0.338 5.21 12 21.6 15.6
57 1 4 2 31.463 62.926 0.339 5.19 12 31.8 33.7
58 4 1 2 31.463 62.926 0.339 5.19 12 10.9 3.9
59 3 3 0 31.848 63.695 0.343 5.06 6 22.8 8.4
60 2 4 0 32.503 65.006 0.349 4.84 6 22.0 7.5
61 4 2 0 32.503 65.006 0.349 4.84 6 68.6 72.8
62 4 0 3 32.628 65.256 0.35 4.8 12 6.6 1.3
63 3 3 1 32.734 65.468 0.351 4.77 12 65.3 130.0
64 1 2 4 32.942 65.883 0.353 4.7 12 48.5 70.8
65 2 1 4 32.942 65.883 0.353 4.7 12 54.9 90.6
66 2 4 1 33.38 66.76 0.357 4.57 12 2.2 0.1
67 4 2 1 33.38 66.76 0.357 4.57 12 47.6 66.2
68 5 0 2 34.061 68.122 0.364 4.38 12 97.0 263.9
69 3 0 4 34.224 68.448 0.365 4.34 12 58.3 94.3
70 1 5 0 34.43 68.86 0.367 4.29 6 32.9 14.8
71 5 1 0 34.43 68.86 0.367 4.29 6 15.0 3.1
72 2 3 3 34.552 69.103 0.368 4.25 12 59.4 96.0
73 3 2 3 34.552 69.103 0.368 4.25 12 13.0 4.6
74 1 5 1 35.283 70.567 0.375 4.08 12 43.0 48.4
75 5 1 1 35.283 70.567 0.375 4.08 12 9.3 2.2
76 3 3 2 35.323 70.647 0.375 4.07 12 50.5 66.3
77 1 4 3 35.806 71.613 0.38 3.96 12 37.3 35.3
78 4 1 3 35.806 71.613 0.38 3.96 12 32.9 27.5
79 2 4 2 35.947 71.895 0.381 3.93 12 39.6 39.4
80 4 2 2 35.947 71.895 0.381 3.93 12 17.3 7.5
81 2 2 4 36.107 72.213 0.383 3.9 12 9.4 2.2
82 1 3 4 36.725 73.45 0.388 3.77 12 46.9 53.2
83 3 1 4 36.725 73.45 0.388 3.77 12 4.6 0.5
84 1 0 5 36.843 73.687 0.389 3.75 12 10.8 2.8
85 6 0 0 37.538 75.076 0.395 3.62 6 33.6 13.1
86 1 5 2 37.794 75.588 0.398 3.58 12 34.5 27.3
87 5 1 2 37.794 75.588 0.398 3.58 12 46.4 49.3
88 1 1 5 38.067 76.135 0.4 3.53 12 23.0 11.9
89 3 4 0 38.148 76.296 0.401 3.52 6 42.5 20.3
90 4 3 0 38.148 76.296 0.401 3.52 6 16.8 3.2
91 5 0 3 38.265 76.53 0.402 3.5 12 18.0 7.3
92 6 0 1 38.364 76.727 0.403 3.49 12 13.7 4.2
93 4 0 4 38.558 77.116 0.405 3.46 12 8.3 1.5
94 2 0 5 38.674 77.349 0.406 3.44 12 9.7 2.1
95 3 4 1 38.969 77.938 0.408 3.39 12 77.7 131.2
96 4 3 1 38.969 77.938 0.408 3.39 12 3.2 0.2
97 2 5 0 39.358 78.717 0.412 3.34 6 79.0 66.7
98 5 2 0 39.358 78.717 0.412 3.34 6 45.8 22.4
99 3 3 3 39.474 78.948 0.413 3.32 12 27.5 16.1
100 2 4 3 40.075 80.15 0.418 3.25 12 0.6 0.0
101 4 2 3 40.075 80.15 0.418 3.25 12 69.2 99.5
102 2 5 1 40.172 80.345 0.419 3.23 12 30.5 19.3
103 5 2 1 40.172 80.345 0.419 3.23 12 27.0 15.1
104 2 3 4 40.364 80.729 0.42 3.21 12 1.1 0.0
105 3 2 4 40.364 80.729 0.42 3.21 12 31.1 19.8
106 1 2 5 40.479 80.959 0.421 3.2 12 64.4 84.9
107 2 1 5 40.479 80.959 0.421 3.2 12 43.1 38.1
108 6 0 2 40.809 81.618 0.424 3.16 12 34.9 24.7
109 3 4 2 41.405 82.811 0.429 3.1 12 12.0 2.8
110 4 3 2 41.405 82.811 0.429 3.1 12 23.7 11.1
111 1 4 4 41.558 83.116 0.431 3.08 12 42.2 35.1
112 4 1 4 41.558 83.116 0.431 3.08 12 75.7 112.9
113 3 0 5 41.672 83.345 0.432 3.07 12 9.3 1.7
114 1 6 0 41.751 83.502 0.432 3.06 6 52.4 26.9
115 6 1 0 41.751 83.502 0.432 3.06 6 52.5 27.0
116 1 5 3 41.866 83.731 0.433 3.05 12 44.7 39.0
117 5 1 3 41.866 83.731 0.433 3.05 12 11.3 2.5
118 1 6 1 42.556 85.111 0.439 2.99 12 29.0 16.1
119 6 1 1 42.556 85.111 0.439 2.99 12 13.5 3.5
120 2 5 2 42.594 85.187 0.439 2.99 12 43.0 35.3
121 5 2 2 42.594 85.187 0.439 2.99 12 90.2 155.6
122 2 2 5 43.452 86.903 0.446 2.92 12 40.7 30.9
123 5 0 4 43.929 87.859 0.45 2.89 12 35.6 23.5
124 1 3 5 44.043 88.086 0.451 2.88 12 32.8 19.9
125 3 1 5 44.043 88.086 0.451 2.88 12 24.2 10.8
126 4 4 0 44.712 89.425 0.457 2.84 6 52.7 25.3
127 6 0 3 44.826 89.652 0.458 2.84 12 3.6 0.2
128 1 6 2 44.96 89.92 0.459 2.83 12 12.3 2.7
129 6 1 2 44.96 89.92 0.459 2.83 12 43.7 34.7
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 0 0 5.828 11.657 7.58534 67.8 3.4 3.4 5.6
2 1 0 1 8.965 17.929 4.9432 32.8 1.6 1.7 5.6
3 2 0 0 11.718 23.436 3.79267 132.4 6.6 6.6 5.6
4 1 1 1 12.234 24.469 3.63493 120.7 6.0 6.0 5.6
5 0 0 2 13.673 27.347 3.25855 523.1 26.0 26.2 5.6
6 1 0 2 14.909 29.817 2.99398 97.1 4.8 4.8 5.6
7 1 2 0 15.585 31.171 2.86699 314.5 15.6 15.7 5.6
8 1 2 1 17.069 34.138 2.62428 2011.7 100.0 100.0 5.7
9 1 1 2 17.136 34.272 2.61427 1066.7 53.0 53.0 5.7
10 3 0 0 17.737 35.474 2.52845 859.8 42.7 42.7 5.7
11 2 0 2 18.159 36.318 2.4716 290.5 14.4 14.4 5.7
12 3 0 1 19.073 38.146 2.35725 48.2 2.4 2.4 5.7
13 2 1 2 20.969 41.938 2.15246 122.0 6.1 6.0 5.7
14 3 1 0 21.478 42.955 2.1038 503.8 25.0 24.8 5.7
15 2 2 1 21.783 43.567 2.07567 177.2 8.8 8.7 5.7
16 1 3 1 22.628 45.256 2.00207 146.0 7.3 7.2 5.7
17 3 0 2 22.681 45.362 1.99761 151.9 7.6 7.5 5.7
18 1 1 3 23.316 46.633 1.94609 71.9 3.6 3.5 5.7
19 4 0 0 23.966 47.932 1.89634 21.8 1.1 1.1 5.7
20 2 0 3 24.119 48.237 1.88504 91.0 4.5 4.5 5.7
21 2 2 2 25.076 50.152 1.81747 738.7 36.7 36.1 5.7
22 3 1 2 25.837 51.675 1.76744 75.8 3.8 3.7 5.8
23 3 2 0 26.272 52.545 1.7402 29.0 1.4 1.4 5.8
24 1 2 3 26.415 52.83 1.73146 740.1 36.8 36.1 5.8
25 2 3 1 27.268 54.535 1.68129 245.2 12.2 11.9 5.8
26 4 1 0 27.733 55.466 1.65526 335.1 16.7 16.3 5.8
27 4 0 2 28.032 56.065 1.639 187.4 9.3 9.1 5.8
28 0 0 4 28.215 56.429 1.62927 315.5 15.7 15.3 5.8
29 1 4 1 28.694 57.388 1.60432 44.3 2.2 2.1 5.8
30 1 0 4 28.918 57.836 1.59294 30.6 1.5 1.5 5.8
31 2 2 3 29.965 59.93 1.54219 23.4 1.2 1.1 5.8
32 2 3 2 30.12 60.239 1.53502 129.1 6.4 6.2 5.8
33 5 0 0 30.514 61.027 1.51707 22.2 1.1 1.1 5.8
34 1 3 3 30.643 61.286 1.51127 40.9 2.0 2.0 5.8
35 1 4 2 31.463 62.926 1.47577 37.6 1.9 1.8 5.9
36 4 2 0 32.503 65.006 1.4335 80.3 4.0 3.8 5.9
37 3 3 1 32.734 65.468 1.4245 130.0 6.5 6.2 5.9
38 2 1 4 32.942 65.883 1.41652 161.4 8.0 7.7 5.9
39 4 2 1 33.38 66.76 1.40003 66.2 3.3 3.2 5.9
40 5 0 2 34.061 68.122 1.37532 263.9 13.1 12.6 5.9
41 3 0 4 34.224 68.448 1.36956 94.3 4.7 4.5 5.9
42 2 3 3 34.552 69.103 1.35816 100.6 5.0 4.8 5.9
43 1 5 1 35.283 70.567 1.33354 50.6 2.5 2.4 5.9
44 3 3 2 35.323 70.647 1.33222 66.3 3.3 3.1 5.9
45 1 4 3 35.806 71.613 1.31661 62.8 3.1 3.0 5.9
46 2 4 2 35.947 71.895 1.31214 46.9 2.3 2.2 5.9
47 1 3 4 36.725 73.45 1.28815 53.7 2.7 2.5 6.0
48 5 1 2 37.794 75.588 1.25693 76.6 3.8 3.6 6.0
49 3 4 0 38.148 76.296 1.24702 23.5 1.2 1.1 6.0
50 3 4 1 38.969 77.938 1.2248 131.4 6.5 6.1 6.0
51 2 5 0 39.358 78.717 1.21463 89.1 4.4 4.2 6.0
52 4 2 3 40.075 80.15 1.19648 99.5 4.9 4.6 6.0
53 2 5 1 40.172 80.345 1.19407 34.4 1.7 1.6 6.0
54 1 2 5 40.479 80.959 1.18655 123.0 6.1 5.7 6.1
55 6 0 2 40.809 81.618 1.17863 24.7 1.2 1.1 6.1
56 4 1 4 41.558 83.116 1.16115 148.1 7.4 6.8 6.1
57 6 1 0 41.751 83.502 1.15675 53.9 2.7 2.5 6.1
58 1 5 3 41.866 83.731 1.15418 41.5 2.1 1.9 6.1
59 5 2 2 42.594 85.187 1.13813 190.9 9.5 8.8 6.1
60 2 2 5 43.452 86.903 1.12001 30.9 1.5 1.4 6.1
61 5 0 4 43.929 87.859 1.11028 23.5 1.2 1.1 6.2
62 1 3 5 44.043 88.086 1.108 30.7 1.5 1.4 6.2
63 4 4 0 44.712 89.425 1.09485 25.3 1.3 1.1 6.2
64 6 1 2 44.96 89.92 1.0901 37.4 1.9 1.7 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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