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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BROCKITE
1, g-rhabdophane
(Ca,Th)PO(4)[H(2)O]
Hexagonal P 3(1)21 Z = 3
P3(1)21
24 .6 .1996
Ref.Str.:
Rose C.L., Mooney (1948)
* J. Chem. Phys., 16, 10-12, 1003
Ref.Composition & Lattice:
Povarennih A.S. (1965)
* Kristallohim. klassif. miner. vidov (in russian)
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.98 alpha = 90.0
b = 6.98 beta = 90.0
c = 6.4 gamma = 120.0
Unit cell volume (cub. angs.) = 270.04
Molar volume ( cub.cm/mol.) = 54.22
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.5 0.1667 0.0 Ca = 0.94, Th = 0.06
2 0.5 0.0 0.3333 0.0 P = 1.00
3 0.446 0.147 0.473 0.0 O = 1.00
4 0.554 0.853 0.473 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.5 0.1667
2 2 0.5 0.0 0.3333
3 3 0.446 0.147 0.473
4 4 0.554 0.853 0.473
5 1 0.5 0.5 0.5
6 1 0.5 0.0 0.8333
7 2 0.0 0.5 0.6667
8 2 0.5 0.5 0.0
9 3 0.853 0.299 0.8063
10 3 0.701 0.554 0.1397
11 4 0.147 0.701 0.8063
12 4 0.299 0.446 0.1397
13 3 0.147 0.446 0.527
14 4 0.853 0.554 0.527
15 3 0.299 0.853 0.1937
16 3 0.554 0.701 0.8603
17 4 0.701 0.147 0.1937
18 4 0.446 0.299 0.8603
X-ray density (g/cm cub.) = 2.7
MU (1/cm) = 252.417 Mass attenuation coefficient (cm**2/g) = 93.384
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca ,Th 2.928 8
2.6268 3
2.3052 3
2.6268 4
2.3053 4
2.6267 3
2.6267 4
2.3052 3
2.3053 4
2 P 2.232 4
1.5429 3
1.5429 4
1.5429 3
1.5429 4
3 O 3.264 5
2.5152 4
2.8618 4
2.5208 3
2.5226 4
2.6965 4
4 O 3.264 5
2.5152 3
2.8618 3
2.5227 3
2.6964 3
2.5208 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 1 0 0 7.321 14.642 0.083 120.21 6 55.3 3028.5
2 1 0 -1 10.095 20.19 0.114 62.18 6 5.5 15.7
3 1 0 1 10.095 20.19 0.114 62.18 6 5.5 15.7
4 1 1 0 12.751 25.502 0.143 38.19 6 39.6 492.4
5 1 1 1 14.56 29.12 0.163 28.82 12 10.0 47.9
6 2 0 0 14.765 29.53 0.165 27.98 6 84.0 1623.2
7 1 0 -2 15.805 31.61 0.177 24.17 6 67.6 909.3
8 1 0 2 15.805 31.61 0.177 24.17 6 67.6 909.3
9 2 0 -1 16.37 32.741 0.183 22.4 6 21.5 85.0
10 2 0 1 16.37 32.741 0.183 22.4 6 21.5 84.9
11 1 1 2 19.061 38.123 0.212 16.06 12 29.3 227.1
12 2 1 0 19.703 39.406 0.219 14.92 12 3.2 2.6
13 2 0 -2 20.522 41.043 0.228 13.63 6 27.3 83.9
14 2 0 2 20.522 41.043 0.228 13.63 6 27.3 83.9
15 2 1 -1 20.976 41.952 0.232 12.98 12 25.4 138.1
16 2 1 1 20.976 41.952 0.232 12.98 12 25.4 138.1
17 0 0 3 21.166 42.332 0.234 12.72 2 74.6 194.2
18 3 0 0 22.475 44.95 0.248 11.11 6 39.1 139.9
19 1 0 -3 22.513 45.026 0.249 11.07 6 17.8 29.0
20 1 0 3 22.513 45.026 0.249 11.07 6 17.8 29.0
21 3 0 -1 23.627 47.254 0.26 9.93 6 42.9 150.3
22 3 0 1 23.627 47.254 0.26 9.93 6 42.9 150.2
23 2 1 -2 24.472 48.945 0.269 9.16 12 56.8 486.7
24 2 1 2 24.472 48.945 0.269 9.16 12 56.8 486.8
25 1 1 3 25.036 50.071 0.275 8.7 12 11.1 17.5
26 2 2 0 26.195 52.389 0.287 7.85 6 57.4 212.7
27 2 0 -3 26.228 52.457 0.287 7.83 6 14.4 13.4
28 2 0 3 26.228 52.457 0.287 7.83 6 14.4 13.4
29 3 0 -2 26.856 53.713 0.293 7.42 6 70.9 306.8
30 3 0 2 26.856 53.713 0.293 7.42 6 70.9 306.9
31 2 2 1 27.228 54.456 0.297 7.19 12 19.0 42.9
32 3 1 0 27.351 54.703 0.298 7.11 12 30.8 111.3
33 3 1 -1 28.356 56.712 0.308 6.56 12 16.1 27.9
34 3 1 1 28.356 56.712 0.308 6.56 12 16.1 27.9
35 2 1 -3 29.604 59.207 0.321 5.95 12 16.6 26.9
36 2 1 3 29.604 59.207 0.321 5.95 12 16.6 26.9
37 1 0 -4 29.868 59.736 0.323 5.83 6 31.7 48.2
38 1 0 4 29.868 59.736 0.323 5.83 6 31.7 48.2
39 2 2 2 30.185 60.369 0.326 5.69 12 12.3 14.1
40 4 0 0 30.644 61.289 0.331 5.51 6 63.9 185.1
41 3 1 -2 31.244 62.488 0.337 5.28 12 41.8 151.5
42 3 1 2 31.244 62.488 0.337 5.28 12 41.8 151.4
43 4 0 -1 31.583 63.165 0.34 5.15 6 11.7 5.8
44 4 0 1 31.583 63.165 0.34 5.15 6 11.7 5.8
45 3 0 -3 31.725 63.45 0.341 5.1 6 14.0 8.2
46 3 0 3 31.725 63.45 0.341 5.1 6 14.0 8.2
47 1 1 4 31.979 63.958 0.344 5.01 12 37.1 113.6
48 2 0 -4 33.006 66.011 0.354 4.68 6 3.7 0.5
49 2 0 4 33.006 66.011 0.354 4.68 6 3.7 0.5
50 3 2 0 33.741 67.482 0.361 4.47 12 23.6 40.9
51 4 0 -2 34.311 68.623 0.366 4.32 6 4.2 0.6
52 4 0 2 34.311 68.623 0.366 4.32 6 4.2 0.6
53 3 2 -1 34.634 69.268 0.369 4.23 12 17.7 21.7
54 3 2 1 34.634 69.268 0.369 4.23 12 17.7 21.7
55 2 2 3 34.77 69.54 0.37 4.2 12 4.8 1.6
56 4 1 0 35.729 71.457 0.379 3.98 12 2.8 0.5
57 3 1 -3 35.757 71.514 0.379 3.97 12 10.3 6.9
58 3 1 3 35.757 71.514 0.379 3.97 12 10.3 6.9
59 2 1 -4 35.997 71.993 0.382 3.92 12 50.0 161.0
60 2 1 4 35.997 71.993 0.382 3.92 12 50.0 161.0
61 4 1 -1 36.6 73.199 0.387 3.8 12 9.9 6.2
62 4 1 1 36.6 73.199 0.387 3.8 12 9.9 6.2
63 3 2 -2 37.255 74.509 0.393 3.67 12 38.7 90.4
64 3 2 2 37.255 74.509 0.393 3.67 12 38.7 90.4
65 3 0 -4 37.933 75.867 0.399 3.55 6 58.6 100.4
66 3 0 4 37.933 75.867 0.399 3.55 6 58.6 100.4
67 1 0 -5 37.961 75.922 0.399 3.55 6 21.0 12.9
68 1 0 5 37.961 75.922 0.399 3.55 6 21.0 12.9
69 4 0 -3 38.656 77.311 0.405 3.44 6 11.3 3.6
70 4 0 3 38.656 77.311 0.405 3.44 6 11.3 3.6
71 4 1 -2 39.169 78.338 0.41 3.37 12 41.4 94.8
72 4 1 2 39.169 78.338 0.41 3.37 12 41.4 94.8
73 5 0 0 39.579 79.157 0.414 3.31 6 31.6 27.3
74 1 1 5 39.865 79.73 0.416 3.27 12 3.7 0.7
75 5 0 -1 40.421 80.843 0.421 3.2 6 1.8 0.1
76 5 0 1 40.421 80.843 0.421 3.2 6 1.8 0.1
77 2 2 4 40.781 81.561 0.424 3.16 12 13.6 9.6
78 2 0 -5 40.808 81.615 0.424 3.16 6 15.9 6.6
79 2 0 5 40.808 81.615 0.424 3.16 6 15.9 6.6
80 3 3 0 41.463 82.925 0.43 3.09 6 27.5 19.3
81 3 2 -3 41.49 82.979 0.43 3.09 12 6.0 1.8
82 3 2 3 41.49 82.979 0.43 3.09 12 6.0 1.8
83 3 1 -4 41.719 83.438 0.432 3.06 12 46.3 107.9
84 3 1 4 41.719 83.438 0.432 3.06 12 46.3 107.9
85 3 3 1 42.298 84.595 0.437 3.01 12 14.1 9.9
86 4 2 0 42.398 84.797 0.438 3.0 12 68.8 234.1
87 5 0 -2 42.929 85.858 0.442 2.96 6 27.8 18.8
88 5 0 2 42.929 85.858 0.442 2.96 6 27.8 18.8
89 4 2 -1 43.231 86.462 0.445 2.94 12 8.6 3.6
90 4 2 1 43.231 86.462 0.445 2.94 12 8.6 3.6
91 4 1 -3 43.358 86.717 0.446 2.93 12 11.5 6.4
92 4 1 3 43.358 86.717 0.446 2.93 12 11.5 6.4
93 2 1 -5 43.613 87.226 0.448 2.91 12 10.9 5.7
94 2 1 5 43.613 87.226 0.448 2.91 12 10.9 5.7
95 4 0 -4 44.517 89.034 0.455 2.85 6 11.5 3.1
96 4 0 4 44.517 89.034 0.455 2.85 6 11.5 3.1
97 3 3 2 44.792 89.583 0.457 2.84 12 47.5 105.5
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 7.321 14.642 6.04486 3028.5 100.0 100.0 5.6
2 1 0 1 10.095 20.19 4.39455 31.5 1.0 1.0 5.6
3 1 1 0 12.751 25.502 3.49 492.4 16.3 16.1 5.6
4 1 1 1 14.56 29.12 3.06404 47.9 1.6 1.6 5.6
5 2 0 0 14.765 29.53 3.02243 1623.2 53.6 53.0 5.6
6 1 0 2 15.805 31.61 2.82816 1818.6 60.0 59.3 5.6
7 2 0 1 16.37 32.741 2.73299 169.9 5.6 5.5 5.6
8 1 1 2 19.061 38.123 2.35861 227.1 7.5 7.4 5.7
9 2 0 2 20.522 41.043 2.19727 167.8 5.5 5.4 5.7
10 2 1 1 20.976 41.952 2.15174 276.3 9.1 8.9 5.7
11 0 0 3 21.166 42.332 2.13333 194.2 6.4 6.3 5.7
12 3 0 0 22.475 44.95 2.01495 139.9 4.6 4.5 5.7
13 1 0 3 22.513 45.026 2.01173 58.0 1.9 1.9 5.7
14 3 0 1 23.627 47.254 1.92195 300.5 9.9 9.6 5.7
15 2 1 2 24.472 48.945 1.85944 973.5 32.1 31.2 5.7
16 2 2 0 26.195 52.389 1.745 212.7 7.0 6.8 5.8
17 3 0 2 26.856 53.713 1.70509 613.7 20.3 19.6 5.8
18 2 2 1 27.228 54.456 1.68354 42.9 1.4 1.4 5.8
19 3 1 0 27.351 54.703 1.67654 111.3 3.7 3.5 5.8
20 3 1 1 28.356 56.712 1.62182 55.8 1.8 1.8 5.8
21 2 1 3 29.604 59.207 1.55928 53.7 1.8 1.7 5.8
22 1 0 4 29.868 59.736 1.54674 96.4 3.2 3.0 5.8
23 4 0 0 30.644 61.289 1.51121 185.1 6.1 5.8 5.8
24 3 1 2 31.244 62.488 1.48507 302.9 10.0 9.5 5.8
25 1 1 4 31.979 63.958 1.45444 113.6 3.8 3.6 5.9
26 3 2 0 33.741 67.482 1.38679 40.9 1.4 1.3 5.9
27 3 2 1 34.634 69.268 1.35533 43.5 1.4 1.4 5.9
28 2 1 4 35.997 71.993 1.31059 322.0 10.6 10.0 5.9
29 3 2 2 37.255 74.509 1.27244 180.8 6.0 5.6 6.0
30 3 0 4 37.933 75.867 1.25301 226.6 7.5 7.0 6.0
31 4 1 2 39.169 78.338 1.21954 189.6 6.3 5.8 6.0
32 3 1 4 41.719 83.438 1.15748 215.9 7.1 6.5 6.1
33 4 2 0 42.398 84.797 1.14237 234.1 7.7 7.0 6.1
34 5 0 2 42.929 85.858 1.13095 37.6 1.2 1.1 6.1
35 3 3 2 44.792 89.583 1.09333 105.5 3.5 3.1 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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