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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PARASCHOLZITE
1, f-hopeite
Zn(2)Ca[PO(4)](2).2H(2)O
Monoclinic C 2/c Z = 4
C2/c
11 .5 .1907
Ref.Str.:
Taxer K. (1975)
* Z. Kristallogr., 198, 239-253
Reserv:
hypothetical idealized structure.
x(pos.5) corrected. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 17.863 alpha = 90.0
b = 7.412 beta = 106.25
c = 6.667 gamma = 90.0
Unit cell volume (cub. angs.) = 847.45
Molar volume ( cub.cm/mol.) = 127.61
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.375 0.75 0.0 Ca = 1.00
2 0.2727 0.5 0.017 0.0 Zn = 1.00
3 0.35 0.1875 0.825 0.0 P = 1.00
4 0.4375 0.05 0.891 0.0 O = 1.00
5 0.2727 0.05 0.763 0.0 O = 1.00
6 0.15 0.2 0.389 0.0 O = 1.00
7 0.05 0.15 0.6 0.0 H(2)O = 1.00
8 0.35 0.3 0.0125 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.375 0.75
2 2 0.2727 0.5 0.017
3 3 0.35 0.1875 0.825
4 4 0.4375 0.05 0.891
5 5 0.2727 0.05 0.763
6 6 0.15 0.2 0.389
7 7 0.05 0.15 0.6
8 8 0.35 0.3 0.0125
9 1 0.0 0.625 0.25
10 2 0.7273 0.5 0.983
11 3 0.65 0.8125 0.175
12 4 0.5625 0.95 0.109
13 5 0.7273 0.95 0.237
14 6 0.85 0.8 0.611
15 7 0.95 0.85 0.4
16 8 0.65 0.7 0.9875
17 2 0.2727 0.5 0.517
18 3 0.35 0.8125 0.325
19 4 0.4375 0.95 0.391
20 5 0.2727 0.95 0.263
21 6 0.15 0.8 0.889
22 7 0.05 0.85 0.1
23 8 0.35 0.7 0.5125
24 2 0.7273 0.5 0.483
25 3 0.65 0.1875 0.675
26 4 0.5625 0.05 0.609
27 5 0.7273 0.05 0.737
28 6 0.85 0.2 0.111
29 7 0.95 0.15 0.9
30 8 0.65 0.3 0.4875
31 1 0.5 0.125 0.25
32 2 0.7727 0.0 0.517
33 3 0.85 0.3125 0.325
34 4 0.9375 0.45 0.391
35 5 0.7727 0.45 0.263
36 6 0.65 0.3 0.889
37 7 0.55 0.35 0.1
38 8 0.85 0.2 0.5125
39 1 0.5 0.875 0.75
40 2 0.2273 0.0 0.483
41 3 0.15 0.6875 0.675
42 4 0.0625 0.55 0.609
43 5 0.2273 0.55 0.737
44 6 0.35 0.7 0.111
45 7 0.45 0.65 0.9
46 8 0.15 0.8 0.4875
47 2 0.7727 0.0 0.017
48 3 0.85 0.6875 0.825
49 4 0.9375 0.55 0.891
50 5 0.7727 0.55 0.763
51 6 0.65 0.7 0.389
52 7 0.55 0.65 0.6
53 8 0.85 0.8 0.0125
54 2 0.2273 0.0 0.983
55 3 0.15 0.3125 0.175
56 4 0.0625 0.45 0.109
57 5 0.2273 0.45 0.237
58 6 0.35 0.3 0.611
59 7 0.45 0.35 0.4
60 8 0.15 0.2 0.9875
X-ray density (g/cm cub.) = 3.11
MU (1/cm) = 163.4 Mass attenuation coefficient (cm**2/g) = 52.555
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 3.048 8
2.2536 7
2.2536 7
2.4059 4
2.9991 8
2.0976 4
2.0976 4
2.4059 4
2.9991 8
2 Zn 2.796 4
2.0318 8
1.8527 5
2.0031 6
1.9005 5
3 P 2.4 4
1.8139 4
1.6723 5
1.5027 8
1.6525 6
4 O 3.432 9
2.8264 5
2.691 8
2.4148 4
3.4149 4
3.4149 4
3.297 4
3.059 7
2.9725 7
2.78 6
5 O 3.432 9
2.8264 4
3.0329 6
2.6118 8
3.4149 5
3.4149 5
3.1581 6
3.0591 8
2.674 6
3.1806 8
6 O 3.432 8
3.0329 5
2.591 7
3.1581 5
3.4215 7
3.0367 8
2.78 4
2.674 5
2.6768 8
7 H(2)O 3.6 9
2.591 6
2.9292 7
3.4215 6
3.0316 7
3.059 4
3.4749 8
2.9725 4
3.3516 8
2.7239 8
8 O 3.432 8
2.691 4
2.6118 5
3.0591 5
3.0367 6
3.3516 7
3.1806 5
2.6768 6
2.7239 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 2 0 0 5.154 10.308 0.058 244.86 2 175.1 2089.6
2 1 1 0 6.501 13.001 0.073 153.07 4 53.0 239.2
3 1 1 -1 8.963 17.927 0.101 79.46 4 34.7 53.4
4 3 1 0 9.798 19.595 0.11 66.15 4 109.2 439.3
5 1 1 1 10.029 20.057 0.113 63.04 4 47.2 78.3
6 4 0 0 10.35 20.7 0.117 59.05 2 131.9 286.1
7 3 1 -1 10.683 21.366 0.12 55.3 4 174.1 933.7
8 0 2 0 11.996 23.992 0.135 43.42 2 113.9 156.8
9 2 2 0 13.087 26.174 0.147 36.15 4 165.7 552.6
10 3 1 1 13.248 26.495 0.149 35.23 4 166.1 541.2
11 2 0 -2 13.424 26.849 0.151 34.26 2 107.1 109.4
12 0 2 1 13.897 27.793 0.156 31.83 4 56.5 56.5
13 0 0 2 13.927 27.854 0.156 31.69 2 106.1 99.3
14 2 2 -1 14.143 28.286 0.159 30.67 4 130.7 291.9
15 5 1 -1 14.25 28.5 0.16 30.18 4 33.0 18.3
16 5 1 0 14.327 28.654 0.161 29.83 4 68.5 77.9
17 1 1 -2 14.736 29.471 0.165 28.1 4 5.8 0.5
18 4 0 -2 14.887 29.775 0.167 27.49 2 156.1 186.6
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 2 0 0 5.154 10.308 8.57469 2089.6 100.0 100.0 5.6
2 1 1 0 6.501 13.001 6.80373 239.2 11.4 11.4 5.6
3 1 1 -1 8.963 17.927 4.94389 53.4 2.6 2.5 5.6
4 3 1 0 9.798 19.595 4.52659 439.3 21.0 20.9 5.6
5 1 1 1 10.029 20.057 4.42329 78.3 3.7 3.7 5.6
6 4 0 0 10.35 20.7 4.28734 286.1 13.7 13.6 5.6
7 3 1 -1 10.683 21.366 4.15523 933.7 44.7 44.4 5.6
8 0 2 0 11.996 23.992 3.706 156.8 7.5 7.4 5.6
9 2 2 0 13.087 26.174 3.40186 552.6 26.4 26.2 5.6
10 3 1 1 13.248 26.495 3.36129 541.2 25.9 25.6 5.6
11 2 0 -2 13.424 26.849 3.31784 109.4 5.2 5.2 5.6
12 0 2 1 13.897 27.793 3.20719 56.5 2.7 2.7 5.6
13 0 0 2 13.927 27.854 3.20033 99.3 4.8 4.7 5.6
14 2 2 -1 14.143 28.286 3.15248 291.9 14.0 13.8 5.6
15 5 1 0 14.327 28.654 3.11275 77.9 3.7 3.7 5.6
16 4 0 -2 14.887 29.775 2.99812 186.6 8.9 8.8 5.6
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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