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
14, t-apatite, f-apatite
Ca(5)[PO(4)](3)F
Hexagonal P 6(3)/m Z = 2
R =0.0196 NR =719
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 = 9.3988 alpha = 90.0
b = 9.3988 beta = 90.0
c = 6.8854 gamma = 120.0
Unit cell volume (cub. angs.) = 526.75
Molar volume ( cub.cm/mol.) = 158.64
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.6667 0.3333 0.0011 0.0 Ca = 1.00
2 0.9929 0.2421 0.25 0.0 Ca = 1.00
3 0.369 0.3984 0.25 0.0 P = 1.00
4 0.4845 0.327 0.25 0.0 O = 1.00
5 0.4664 0.5879 0.25 0.0 O = 1.00
6 0.2573 0.3419 0.0703 0.0 O = 1.00
7 0.0 0.0 0.25 0.0 F = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.6667 0.3333 0.0011
2 2 0.9929 0.2421 0.25
3 3 0.369 0.3984 0.25
4 4 0.4845 0.327 0.25
5 5 0.4664 0.5879 0.25
6 6 0.2573 0.3419 0.0703
7 7 0.0 0.0 0.25
8 2 0.7579 0.7508 0.25
9 2 0.2492 0.0071 0.25
10 3 0.6016 0.9706 0.25
11 3 0.0294 0.631 0.25
12 4 0.673 0.1574 0.25
13 4 0.8426 0.5155 0.25
14 5 0.4121 0.8786 0.25
15 5 0.1214 0.5336 0.25
16 6 0.6581 0.9153 0.0703
17 6 0.0847 0.7428 0.0703
18 1 0.3333 0.6667 0.5011
19 2 0.0071 0.7579 0.75
20 3 0.631 0.6016 0.75
21 4 0.5155 0.673 0.75
22 5 0.5336 0.4121 0.75
23 6 0.7427 0.6581 0.5703
24 7 0.0 0.0 0.75
25 2 0.2421 0.2492 0.75
26 2 0.7508 0.9929 0.75
27 3 0.3984 0.0294 0.75
28 3 0.9706 0.369 0.75
29 4 0.327 0.8426 0.75
30 4 0.1574 0.4845 0.75
31 5 0.5879 0.1214 0.75
32 5 0.8786 0.4664 0.75
33 6 0.3419 0.0847 0.5703
34 6 0.9153 0.2572 0.5703
35 1 0.6667 0.3333 0.4989
36 6 0.2573 0.3419 0.4297
37 6 0.6581 0.9153 0.4297
38 6 0.0847 0.7428 0.4297
39 1 0.3333 0.6667 0.9989
40 6 0.7427 0.6581 0.9297
41 6 0.3419 0.0847 0.9297
42 6 0.9153 0.2572 0.9297
X-ray density (g/cm cub.) = 3.18
MU (1/cm) = 263.897 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
2.4024 4
2.4024 4
2.4024 4
2.4555 5
2.4554 5
2.4554 5
2.8082 6
2.8082 6
2.808 6
2 Ca 2.88 7
2.5005 6
2.3092 7
2.6986 4
2.3782 5
2.3497 6
2.5005 6
2.3497 6
3 P 2.232 4
1.5347 4
1.5422 5
1.5357 6
1.5357 6
4 O 3.264 7
2.5405 5
2.5317 6
2.9162 4
2.9162 4
2.9658 6
2.5317 6
2.9658 6
5 O 3.264 9
2.5405 4
2.4888 6
3.0199 5
3.0199 5
2.9499 6
3.2142 6
2.4888 6
2.9499 6
3.2142 6
6 O 3.264 9
2.5317 4
2.4888 5
3.1519 7
2.9499 5
3.2142 5
2.9659 4
2.4741 6
3.0564 6
3.0566 6
7 F 3.228 6
3.1519 6
3.1519 6
3.1519 6
3.1519 6
3.1519 6
3.1519 6
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 5.43 10.86 0.061 220.35 6 17.8 150.1
2 1 0 1 8.426 16.852 0.095 90.21 12 12.2 58.4
3 1 1 0 9.434 18.868 0.106 71.52 6 12.1 22.5
4 2 0 0 10.91 21.82 0.123 52.93 6 28.0 89.7
5 1 1 1 11.446 22.892 0.129 47.89 12 22.2 102.2
6 2 0 1 12.701 25.401 0.143 38.51 12 13.8 31.7
7 0 0 2 12.929 25.858 0.145 37.09 2 149.3 596.0
8 1 0 2 14.06 28.119 0.158 31.06 12 38.3 197.5
9 1 2 0 14.5 29.0 0.163 29.08 6 60.8 232.7
10 2 1 0 14.5 29.0 0.163 29.08 6 16.1 16.4
11 1 2 1 15.916 31.833 0.178 23.81 12 105.4 1143.1
12 2 1 1 15.916 31.833 0.178 23.81 12 69.8 501.4
13 1 1 2 16.103 32.205 0.18 23.22 12 81.6 669.2
14 3 0 0 16.493 32.986 0.184 22.04 6 141.4 952.4
15 2 0 2 17.041 34.082 0.19 20.53 12 69.0 423.3
16 3 0 1 17.767 35.534 0.198 18.75 12 28.1 63.8
17 2 2 0 19.137 38.273 0.213 15.92 6 12.8 5.6
18 1 2 2 19.62 39.24 0.218 15.06 12 35.4 81.5
19 2 1 2 19.62 39.24 0.218 15.06 12 15.0 14.6
20 1 3 0 19.95 39.901 0.221 14.52 6 49.8 77.8
21 3 1 0 19.95 39.901 0.221 14.52 6 95.2 284.3
22 2 2 1 20.266 40.533 0.225 14.02 12 28.9 50.6
23 1 0 3 20.408 40.816 0.226 13.8 12 9.4 5.3
24 1 3 1 21.044 42.087 0.233 12.89 12 24.6 33.7
25 3 1 1 21.044 42.087 0.233 12.89 12 34.1 64.7
26 3 0 2 21.191 42.381 0.235 12.69 12 18.8 19.4
27 1 1 3 21.932 43.864 0.242 11.74 12 39.5 79.3
28 4 0 0 22.243 44.486 0.246 11.38 6 29.2 21.0
29 2 0 3 22.663 45.325 0.25 10.91 12 37.3 65.6
30 4 0 1 23.248 46.497 0.256 10.3 12 8.8 3.5
31 2 2 2 23.384 46.769 0.258 10.16 12 104.5 480.1
32 1 3 2 24.081 48.161 0.265 9.51 12 50.0 102.6
33 3 1 2 24.081 48.161 0.265 9.51 12 57.8 137.2
34 2 3 0 24.362 48.724 0.268 9.26 6 3.0 0.2
35 3 2 0 24.362 48.724 0.268 9.26 6 55.7 62.1
36 1 2 3 24.754 49.508 0.272 8.93 12 104.5 421.9
37 2 1 3 24.754 49.508 0.272 8.93 12 68.0 178.6
38 2 3 1 25.303 50.605 0.277 8.49 12 63.4 147.7
39 3 2 1 25.303 50.605 0.277 8.49 12 61.9 141.0
40 1 4 0 25.7 51.401 0.281 8.2 6 79.7 112.6
41 4 1 0 25.7 51.401 0.281 8.2 6 85.6 129.8
42 3 0 3 26.078 52.155 0.285 7.93 12 25.1 21.6
43 4 0 2 26.086 52.171 0.285 7.92 12 83.1 236.8
44 0 0 4 26.583 53.165 0.29 7.59 2 229.2 287.5
45 1 4 1 26.607 53.213 0.291 7.58 12 18.6 11.4
46 4 1 1 26.607 53.213 0.291 7.58 12 13.1 5.6
47 1 0 4 27.218 54.437 0.297 7.19 12 15.0 7.0
48 2 2 3 27.979 55.959 0.305 6.76 12 4.9 0.7
49 2 3 2 27.987 55.974 0.305 6.75 12 68.5 136.8
50 3 2 2 27.987 55.974 0.305 6.75 12 15.3 6.9
51 5 0 0 28.24 56.48 0.307 6.62 6 18.6 5.0
52 1 1 4 28.461 56.922 0.309 6.5 12 18.6 9.7
53 1 3 3 28.594 57.188 0.311 6.43 12 36.7 37.4
54 3 1 3 28.594 57.188 0.311 6.43 12 31.4 27.4
55 2 0 4 29.069 58.138 0.315 6.2 12 3.1 0.3
56 5 0 1 29.092 58.184 0.316 6.19 12 34.5 31.9
57 1 4 2 29.208 58.416 0.317 6.13 12 15.7 6.5
58 4 1 2 29.208 58.416 0.317 6.13 12 6.1 1.0
59 3 3 0 29.454 58.909 0.319 6.02 6 32.8 14.0
60 2 4 0 30.05 60.1 0.325 5.75 6 14.5 2.6
61 4 2 0 30.05 60.1 0.325 5.75 6 82.8 85.3
62 3 3 1 30.285 60.569 0.327 5.65 12 56.8 78.9
63 4 0 3 30.391 60.781 0.328 5.61 12 4.7 0.5
64 1 2 4 30.848 61.697 0.333 5.43 12 29.3 20.1
65 2 1 4 30.848 61.697 0.333 5.43 12 42.9 43.2
66 2 4 1 30.87 61.741 0.333 5.42 12 19.1 8.6
67 4 2 1 30.87 61.741 0.333 5.42 12 39.6 36.8
68 5 0 2 31.561 63.121 0.34 5.16 12 96.6 208.1
69 1 5 0 31.796 63.592 0.342 5.08 6 44.0 21.3
70 5 1 0 31.796 63.592 0.342 5.08 6 1.8 0.0
71 3 0 4 32.002 64.004 0.344 5.01 12 85.0 156.4
72 2 3 3 32.126 64.252 0.345 4.96 12 70.6 107.1
73 3 2 3 32.126 64.252 0.345 4.96 12 20.0 8.6
74 1 5 1 32.591 65.183 0.35 4.81 12 73.3 111.8
75 5 1 1 32.591 65.183 0.35 4.81 12 26.4 14.5
76 3 3 2 32.7 65.4 0.351 4.78 12 36.4 27.3
77 1 4 3 33.255 66.51 0.356 4.61 12 27.0 14.5
78 4 1 3 33.255 66.51 0.356 4.61 12 30.4 18.4
79 2 4 2 33.262 66.524 0.356 4.61 12 25.4 12.9
80 4 2 2 33.262 66.524 0.356 4.61 12 17.5 6.1
81 2 2 4 33.691 67.382 0.36 4.48 12 3.3 0.2
82 1 3 4 34.245 68.49 0.365 4.33 12 13.1 3.2
83 3 1 4 34.245 68.49 0.365 4.33 12 17.2 5.5
84 1 0 5 34.563 69.125 0.368 4.25 12 8.9 1.5
85 6 0 0 34.597 69.194 0.369 4.24 6 27.5 6.9
86 1 5 2 34.92 69.84 0.372 4.16 12 30.2 16.4
87 5 1 2 34.92 69.84 0.372 4.16 12 41.9 31.6
88 3 4 0 35.144 70.288 0.374 4.11 6 30.3 8.2
89 4 3 0 35.144 70.288 0.374 4.11 6 4.1 0.1
90 6 0 1 35.36 70.721 0.376 4.06 12 6.2 0.7
91 5 0 3 35.458 70.916 0.377 4.04 12 16.6 4.8
92 1 1 5 35.653 71.307 0.378 3.99 12 19.8 6.8
93 4 0 4 35.882 71.764 0.38 3.94 12 25.4 11.0
94 3 4 1 35.902 71.804 0.381 3.94 12 69.5 82.4
95 4 3 1 35.902 71.804 0.381 3.94 12 11.8 2.4
96 2 0 5 36.193 72.387 0.383 3.88 12 16.4 4.5
97 2 5 0 36.227 72.454 0.384 3.87 6 81.6 55.8
98 5 2 0 36.227 72.454 0.384 3.87 6 44.0 16.2
99 3 3 3 36.537 73.075 0.386 3.81 12 18.2 5.5
100 2 5 1 36.976 73.952 0.39 3.72 12 44.2 31.4
101 5 2 1 36.976 73.952 0.39 3.72 12 29.5 14.0
102 2 4 3 37.072 74.144 0.391 3.71 12 18.4 5.5
103 4 2 3 37.072 74.144 0.391 3.71 12 65.1 67.9
104 2 3 4 37.489 74.977 0.395 3.63 12 12.9 2.6
105 3 2 4 37.489 74.977 0.395 3.63 12 31.5 15.6
106 6 0 2 37.611 75.222 0.396 3.61 12 34.5 18.6
107 1 2 5 37.795 75.59 0.398 3.58 12 68.1 71.7
108 2 1 5 37.795 75.59 0.398 3.58 12 45.1 31.5
109 3 4 2 38.14 76.28 0.401 3.52 12 8.3 1.1
110 4 3 2 38.14 76.28 0.401 3.52 12 57.5 50.3
111 1 6 0 38.357 76.713 0.403 3.49 6 57.5 25.0
112 6 1 0 38.357 76.713 0.403 3.49 6 46.7 16.5
113 1 4 4 38.546 77.092 0.404 3.46 12 62.4 58.3
114 4 1 4 38.546 77.092 0.404 3.46 12 79.3 94.0
115 1 5 3 38.661 77.321 0.406 3.44 12 69.2 71.3
116 5 1 3 38.661 77.321 0.406 3.44 12 6.7 0.7
117 3 0 5 38.85 77.7 0.407 3.41 12 14.3 3.0
118 1 6 1 39.091 78.183 0.409 3.38 12 25.4 9.4
119 6 1 1 39.091 78.183 0.409 3.38 12 27.0 10.6
120 2 5 2 39.192 78.384 0.41 3.36 12 34.6 17.4
121 5 2 2 39.192 78.384 0.41 3.36 12 87.7 111.8
122 2 2 5 40.417 80.833 0.421 3.2 12 27.0 10.1
123 5 0 4 40.636 81.272 0.423 3.18 12 38.7 20.6
124 1 3 5 40.936 81.871 0.425 3.15 12 19.6 5.2
125 3 1 5 40.936 81.871 0.425 3.15 12 25.9 9.1
126 4 4 0 40.968 81.937 0.426 3.14 6 78.1 41.4
127 6 0 3 41.267 82.535 0.428 3.11 12 5.8 0.4
128 1 6 2 41.274 82.548 0.428 3.11 12 3.1 0.1
129 6 1 2 41.274 82.548 0.428 3.11 12 33.0 14.6
130 3 5 0 41.486 82.972 0.43 3.09 6 21.5 3.1
131 5 3 0 41.486 82.972 0.43 3.09 6 43.1 12.4
132 7 0 0 41.486 82.972 0.43 3.09 6 15.4 1.6
133 3 3 4 41.672 83.344 0.432 3.07 12 38.8 20.0
134 4 4 1 41.691 83.383 0.432 3.07 12 40.9 22.2
135 3 4 3 41.784 83.568 0.433 3.06 12 80.3 85.4
136 4 3 3 41.784 83.568 0.433 3.06 12 1.7 0.0
137 0 0 6 42.162 84.324 0.436 3.02 2 134.0 39.1
138 2 4 4 42.188 84.376 0.436 3.02 12 47.7 29.8
139 4 2 4 42.188 84.376 0.436 3.02 12 58.2 44.2
140 3 5 1 42.207 84.415 0.436 3.02 12 14.4 2.7
141 5 3 1 42.207 84.415 0.436 3.02 12 4.4 0.2
142 7 0 1 42.207 84.415 0.436 3.02 12 3.5 0.2
143 4 0 5 42.485 84.971 0.438 3.0 12 10.9 1.5
144 1 0 6 42.677 85.354 0.44 2.98 12 29.6 11.3
145 2 5 3 42.815 85.63 0.441 2.97 12 45.3 26.4
146 5 2 3 42.815 85.63 0.441 2.97 12 28.0 10.1
147 2 6 0 43.032 86.065 0.443 2.95 6 10.5 0.7
148 6 2 0 43.032 86.065 0.443 2.95 6 25.1 4.0
149 1 1 6 43.706 87.411 0.449 2.9 12 77.6 75.5
150 1 5 4 43.731 87.463 0.449 2.9 12 57.2 41.0
151 5 1 4 43.731 87.463 0.449 2.9 12 0.5 0.0
152 2 6 1 43.751 87.501 0.449 2.9 12 0.3 0.0
153 6 2 1 43.751 87.501 0.449 2.9 12 17.3 3.8
154 4 4 2 43.85 87.699 0.45 2.89 12 26.5 8.8
155 2 3 5 44.028 88.056 0.451 2.88 12 41.4 21.4
156 3 2 5 44.028 88.056 0.451 2.88 12 53.5 35.7
157 2 0 6 44.219 88.438 0.453 2.87 12 22.6 6.4
158 3 5 2 44.363 88.726 0.454 2.86 12 74.3 68.4
159 5 3 2 44.363 88.726 0.454 2.86 12 78.4 76.0
160 7 0 2 44.363 88.726 0.454 2.86 12 44.8 24.8
161 1 6 3 44.87 89.739 0.458 2.83 12 2.1 0.1
162 6 1 3 44.87 89.739 0.458 2.83 12 28.7 10.1
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 0 0 5.43 10.86 8.1396 150.1 9.1 9.3 5.6
2 1 0 1 8.426 16.852 5.25684 58.4 3.6 3.6 5.6
3 1 1 0 9.434 18.868 4.6994 22.5 1.4 1.4 5.6
4 2 0 0 10.91 21.82 4.0698 89.7 5.5 5.5 5.6
5 1 1 1 11.446 22.892 3.88151 102.2 6.2 6.3 5.6
6 2 0 1 12.701 25.401 3.50354 31.7 1.9 1.9 5.6
7 0 0 2 12.929 25.858 3.4427 596.0 36.2 36.4 5.6
8 1 0 2 14.06 28.119 3.17075 197.5 12.0 12.0 5.6
9 1 2 0 14.5 29.0 3.07648 249.1 15.1 15.2 5.6
10 1 2 1 15.916 31.833 2.80885 1644.5 100.0 100.0 5.6
11 1 1 2 16.103 32.205 2.7772 669.2 40.7 40.7 5.6
12 3 0 0 16.493 32.986 2.7132 952.4 57.9 57.9 5.6
13 2 0 2 17.041 34.082 2.62842 423.3 25.7 25.7 5.7
14 3 0 1 17.767 35.534 2.52429 63.8 3.9 3.9 5.7
15 1 2 2 19.62 39.24 2.29399 96.1 5.8 5.8 5.7
16 3 1 0 19.95 39.901 2.25752 362.1 22.0 21.9 5.7
17 2 2 1 20.266 40.533 2.22378 50.6 3.1 3.1 5.7
18 3 1 1 21.044 42.087 2.14516 98.4 6.0 5.9 5.7
19 3 0 2 21.191 42.381 2.13096 19.4 1.2 1.2 5.7
20 1 1 3 21.932 43.864 2.06232 79.3 4.8 4.8 5.7
21 4 0 0 22.243 44.486 2.0349 21.0 1.3 1.3 5.7
22 2 0 3 22.663 45.325 1.99915 65.6 4.0 3.9 5.7
23 2 2 2 23.384 46.769 1.94076 480.1 29.2 28.8 5.7
24 3 1 2 24.081 48.161 1.88783 239.9 14.6 14.3 5.7
25 3 2 0 24.362 48.724 1.86735 62.1 3.8 3.7 5.7
26 1 2 3 24.754 49.508 1.83961 600.5 36.5 35.9 5.7
27 2 3 1 25.303 50.605 1.80225 288.6 17.6 17.2 5.8
28 4 1 0 25.7 51.401 1.77621 242.4 14.7 14.4 5.8
29 4 0 2 26.086 52.171 1.75177 258.4 15.7 15.4 5.8
30 0 0 4 26.583 53.165 1.72135 304.4 18.5 18.1 5.8
31 2 3 2 27.987 55.974 1.64144 143.7 8.7 8.5 5.8
32 1 3 3 28.594 57.188 1.60944 64.8 3.9 3.8 5.8
33 5 0 1 29.092 58.184 1.58424 31.9 1.9 1.9 5.8
34 4 2 0 30.05 60.1 1.53824 88.0 5.3 5.2 5.8
35 3 3 1 30.285 60.569 1.52744 78.9 4.8 4.6 5.8
36 4 2 1 30.87 61.741 1.50123 108.6 6.6 6.4 5.8
37 5 0 2 31.561 63.121 1.47168 208.1 12.7 12.2 5.9
38 1 5 0 31.796 63.592 1.46192 21.3 1.3 1.2 5.9
39 3 0 4 32.002 64.004 1.4535 156.4 9.5 9.2 5.9
40 2 3 3 32.126 64.252 1.44849 115.7 7.0 6.8 5.9
41 1 5 1 32.591 65.183 1.43004 126.3 7.7 7.4 5.9
42 3 3 2 32.7 65.4 1.42581 27.3 1.7 1.6 5.9
43 4 1 3 33.255 66.51 1.40469 51.9 3.2 3.0 5.9
44 5 1 2 34.92 69.84 1.34562 48.0 2.9 2.8 5.9
45 3 4 1 35.902 71.804 1.31357 95.8 5.8 5.5 5.9
46 2 5 0 36.227 72.454 1.30338 72.0 4.4 4.2 5.9
47 2 5 1 36.976 73.952 1.28064 45.4 2.8 2.6 6.0
48 4 2 3 37.072 74.144 1.27779 73.3 4.5 4.2 6.0
49 3 2 4 37.489 74.977 1.26565 18.2 1.1 1.0 6.0
50 6 0 2 37.611 75.222 1.26214 18.6 1.1 1.1 6.0
51 1 2 5 37.795 75.59 1.25691 103.2 6.3 5.9 6.0
52 4 3 2 38.14 76.28 1.24724 51.3 3.1 2.9 6.0
53 1 6 0 38.357 76.713 1.24128 41.4 2.5 2.4 6.0
54 4 1 4 38.546 77.092 1.23612 152.2 9.3 8.7 6.0
55 1 5 3 38.661 77.321 1.23303 71.9 4.4 4.1 6.0
56 6 1 1 39.091 78.183 1.22159 20.0 1.2 1.1 6.0
57 5 2 2 39.192 78.384 1.21895 129.2 7.9 7.4 6.0
58 5 0 4 40.636 81.272 1.18276 20.6 1.3 1.2 6.1
59 4 4 0 40.968 81.937 1.17485 41.4 2.5 2.3 6.1
60 5 3 0 41.486 82.972 1.1628 17.1 1.0 1.0 6.1
61 4 4 1 41.691 83.383 1.15811 42.2 2.6 2.4 6.1
62 3 4 3 41.784 83.568 1.15601 85.4 5.2 4.8 6.1
63 4 2 4 42.188 84.376 1.14699 116.2 7.1 6.5 6.1
64 2 5 3 42.815 85.63 1.13337 36.5 2.2 2.0 6.1
65 1 1 6 43.706 87.411 1.11481 116.5 7.1 6.5 6.2
66 3 2 5 44.028 88.056 1.1083 57.1 3.5 3.2 6.2
67 5 3 2 44.363 88.726 1.10166 169.2 10.3 9.4 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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