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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CATAPLEIITE
3, K-exchanged, syn, f-catapleiite, s-catapleiite, DN
(K,Na,Ca)(2)ZrSi(3)(O,OH)(9).2[H(2)O,H(3)O]
Hexagonal P 6(3)/mmc Z = 2
R =0.0608 NR =220
3 .12 .15
Ref.Str.:
N.V. Zubkova, I.V. Pekov, A.G. Turchkova, D.Yu. Pushcharovski,
S. Merlino, M. Pasero, N.V. Chukanov (2007)
* Crystallogr. Reports, 52, 65-70
L: $K0.49 Ca0.42 Na0.26 Zr1 Si3 O11 H4.4$
R: Sample was synthesized by cation exchange at 90 C
under atmospheric pressure for 12 h.
Locality - Khibiny alkaline massif, Kola Peninsula, Russia. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.344 alpha = 90.0
b = 7.344 beta = 90.0
c = 9.984 gamma = 120.0
Unit cell volume (cub. angs.) = 466.34
Molar volume ( cub.cm/mol.) = 140.45
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.0 0.0 Zr = 1.00
2 0.1973 0.8027 0.25 0.0 Si = 1.00
3 0.4509 0.5491 0.25 0.0 O = 1.00
4 0.1322 0.8678 0.1158 0.0 O = 1.00
5 0.5 0.0 0.0 0.0 K = 0.16, Ca = 0.14, Na = 0.09
6 0.6667 0.3333 0.0932 0.0 H(2)O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.1973 0.8027 0.25
3 3 0.4509 0.5491 0.25
4 4 0.1322 0.8678 0.1158
5 5 0.5 0.0 0.0
6 6 0.6667 0.3333 0.0932
7 2 0.1973 0.3946 0.25
8 2 0.6054 0.8027 0.25
9 3 0.4509 0.9018 0.25
10 3 0.0982 0.5491 0.25
11 4 0.1322 0.2644 0.1158
12 4 0.7356 0.8678 0.1158
13 5 0.0 0.5 0.0
14 5 0.5 0.5 0.0
15 1 0.0 0.0 0.5
16 2 0.8027 0.1973 0.75
17 3 0.5491 0.4509 0.75
18 4 0.8678 0.1322 0.6158
19 5 0.5 0.0 0.5
20 6 0.3333 0.6667 0.5932
21 2 0.8027 0.6054 0.75
22 2 0.3946 0.1973 0.75
23 3 0.5491 0.0982 0.75
24 3 0.9018 0.4509 0.75
25 4 0.8678 0.7356 0.6158
26 4 0.2644 0.1322 0.6158
27 5 0.0 0.5 0.5
28 5 0.5 0.5 0.5
29 4 0.1322 0.8678 0.3842
30 6 0.6667 0.3333 0.4068
31 4 0.1322 0.2644 0.3842
32 4 0.7356 0.8678 0.3842
33 4 0.8678 0.1322 0.8842
34 6 0.3333 0.6667 0.9068
35 4 0.8678 0.7356 0.8842
36 4 0.2644 0.1322 0.8842
X-ray density (g/cm cub.) = 2.83
MU (1/cm) = 183.947 Mass attenuation coefficient (cm**2/g) = 65.013
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Zr 2.784 6
2.0407 4
2.0407 4
2.0407 4
2.0407 4
2.0407 4
2.0407 4
2 Si 2.268 4
1.5751 4
1.6257 3
1.6257 3
1.5751 4
3 O 3.432 8
3.16 6
2.5902 3
2.5902 3
2.5983 4
2.5983 4
3.16 6
2.5983 4
2.5983 4
4 O 3.432 8
2.5983 3
2.5983 3
2.9126 4
2.9126 4
2.6797 4
3.3012 6
2.8591 4
2.8591 4
5 K ,Ca ,Na 3.396 8
2.6368 4
2.3151 6
2.573 3
2.6369 4
2.573 3
2.6368 4
2.3151 6
2.6369 4
6 H(2)O 3.6 7
3.16 3
3.1595 3
3.1595 3
3.131 6
3.3012 4
3.3017 4
3.3017 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 6.956 13.913 0.079 133.39 6 64.6 1535.9
2 1 0 1 8.256 16.512 0.093 94.05 12 44.9 1048.5
3 0 0 2 8.876 17.753 0.1 81.07 2 12.3 11.2
4 1 0 2 11.312 22.625 0.127 49.09 12 74.4 1500.8
5 1 1 0 12.109 24.218 0.136 42.57 6 49.7 290.1
6 2 0 0 14.018 28.036 0.157 31.25 6 52.9 241.0
7 2 0 1 14.727 29.454 0.165 28.13 12 92.5 1327.0
8 1 1 2 15.094 30.189 0.169 26.68 12 79.0 918.4
9 1 0 3 15.143 30.286 0.17 26.5 12 53.0 410.5
10 2 0 2 16.69 33.38 0.186 21.48 12 91.0 982.7
11 0 0 4 17.975 35.95 0.2 18.27 2 104.3 182.6
12 2 1 0 18.689 37.378 0.208 16.77 12 45.2 188.9
13 2 1 1 19.244 38.488 0.214 15.72 24 6.7 7.9
14 1 0 4 19.361 38.722 0.215 15.51 12 17.4 26.0
15 2 0 3 19.574 39.148 0.217 15.14 12 16.5 22.8
16 2 1 2 20.833 41.666 0.231 13.18 24 21.1 64.7
17 3 0 0 21.305 42.61 0.236 12.53 6 4.1 0.6
18 3 0 1 21.804 43.608 0.241 11.9 12 17.3 19.8
19 1 1 4 21.91 43.82 0.242 11.77 12 32.2 67.3
20 2 0 4 23.098 46.197 0.255 10.45 12 107.8 669.8
21 3 0 2 23.25 46.5 0.256 10.29 12 89.7 457.4
22 2 1 3 23.283 46.567 0.257 10.26 24 20.2 46.2
23 1 0 5 23.849 47.697 0.262 9.72 12 26.2 36.9
24 2 2 0 24.806 49.611 0.272 8.89 6 164.2 660.9
25 3 0 3 25.518 51.036 0.28 8.33 12 43.9 88.6
26 3 1 0 25.892 51.784 0.283 8.06 12 45.0 90.0
27 3 1 1 26.323 52.647 0.288 7.76 24 9.0 6.9
28 2 1 4 26.415 52.831 0.289 7.7 24 87.5 650.6
29 2 2 2 26.553 53.105 0.29 7.61 12 54.7 125.5
30 2 0 5 27.097 54.194 0.296 7.27 12 21.5 18.6
31 0 0 6 27.575 55.15 0.3 6.98 2 29.4 5.6
32 3 1 2 27.59 55.179 0.301 6.98 24 40.4 125.9
33 3 0 4 28.471 56.941 0.309 6.5 12 21.1 15.9
34 1 0 6 28.587 57.174 0.311 6.44 12 56.4 112.8
35 4 0 0 28.976 57.952 0.314 6.24 6 45.1 35.0
36 4 0 1 29.377 58.754 0.318 6.05 12 49.1 80.5
37 3 1 3 29.618 59.237 0.321 5.94 24 26.5 45.9
38 2 1 5 30.098 60.196 0.326 5.73 24 24.6 38.2
39 1 1 6 30.545 61.091 0.33 5.55 12 45.1 62.3
40 4 0 2 30.559 61.118 0.33 5.54 12 77.5 183.7
41 2 2 4 31.387 62.775 0.338 5.22 12 74.2 158.8
42 2 0 6 31.497 62.994 0.339 5.18 12 93.6 250.5
43 3 2 0 31.865 63.729 0.343 5.05 12 42.6 50.5
44 3 0 5 32.0 64.001 0.344 5.01 12 28.7 22.7
45 3 2 1 32.244 64.487 0.346 4.92 24 38.7 81.2
46 3 1 4 32.325 64.649 0.347 4.9 24 45.0 109.4
47 4 0 3 32.473 64.945 0.349 4.85 12 12.0 3.8
48 3 2 2 33.367 66.734 0.357 4.58 24 71.9 260.7
49 1 0 7 33.606 67.211 0.359 4.51 12 24.6 15.1
50 4 1 0 33.711 67.422 0.36 4.48 12 49.5 60.5
51 4 1 1 34.079 68.159 0.364 4.38 24 6.1 1.8
52 2 1 6 34.263 68.526 0.365 4.33 24 31.7 47.9
53 4 0 4 35.057 70.114 0.373 4.13 12 81.0 149.7
54 4 1 2 35.173 70.347 0.374 4.1 24 49.8 112.5
55 3 2 3 35.199 70.399 0.374 4.1 24 55.9 141.4
56 3 1 5 35.638 71.276 0.378 4.0 24 6.3 1.8
57 3 0 6 36.048 72.097 0.382 3.91 12 63.4 86.8
58 2 0 7 36.291 72.583 0.384 3.86 12 67.0 95.6
59 4 1 3 36.965 73.931 0.39 3.73 24 30.5 38.2
60 5 0 0 37.269 74.538 0.393 3.67 6 53.5 29.0
61 5 0 1 37.622 75.244 0.396 3.61 12 2.7 0.1
62 3 2 4 37.698 75.396 0.397 3.59 24 12.4 6.1
63 0 0 8 38.113 76.226 0.401 3.53 2 162.7 85.9
64 4 0 5 38.263 76.526 0.402 3.5 12 27.6 14.8
65 2 2 6 38.663 77.326 0.406 3.44 12 19.7 7.4
66 5 0 2 38.675 77.351 0.406 3.44 12 2.7 0.1
67 2 1 7 38.9 77.8 0.408 3.4 24 1.8 0.1
68 1 0 8 38.975 77.95 0.408 3.39 12 44.4 37.0
69 3 3 0 39.0 77.999 0.408 3.39 6 108.7 110.6
70 4 1 4 39.422 78.845 0.412 3.33 24 29.1 31.0
71 3 1 6 39.522 79.044 0.413 3.32 24 43.3 68.7
72 4 2 0 39.856 79.712 0.416 3.27 12 49.0 43.4
73 4 2 1 40.202 80.405 0.419 3.23 24 6.9 1.7
74 3 3 2 40.388 80.775 0.421 3.21 12 9.8 1.7
75 5 0 3 40.412 80.825 0.421 3.2 12 26.6 12.5
76 3 0 7 40.61 81.22 0.423 3.18 12 8.9 1.4
77 1 1 8 40.684 81.368 0.423 3.17 12 21.3 7.9
78 3 2 5 40.831 81.663 0.424 3.16 24 38.7 52.1
79 4 2 2 41.237 82.474 0.428 3.11 24 78.3 210.8
80 2 0 8 41.532 83.064 0.43 3.08 12 44.8 34.1
81 4 0 6 42.071 84.142 0.435 3.03 12 79.4 105.6
82 5 1 0 42.401 84.803 0.438 3.0 12 31.0 15.9
83 4 1 5 42.524 85.048 0.439 2.99 24 23.1 17.7
84 5 1 1 42.744 85.487 0.441 2.97 24 27.7 25.2
85 5 0 4 42.817 85.634 0.441 2.97 12 94.0 144.6
86 4 2 3 42.951 85.903 0.442 2.96 24 15.2 7.5
87 5 1 2 43.769 87.537 0.449 2.9 24 24.2 18.8
88 3 1 7 43.988 87.977 0.451 2.89 24 9.3 2.7
89 2 1 8 44.062 88.123 0.451 2.88 24 47.8 72.7
90 3 3 4 44.5 89.0 0.455 2.85 12 45.4 32.5
91 3 2 6 44.598 89.195 0.456 2.85 24 57.2 102.9
92 1 0 9 44.817 89.634 0.458 2.84 12 33.0 17.0
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 6.956 13.913 6.36009 1535.9 100.0 100.0 5.6
2 1 0 1 8.256 16.512 5.36415 1048.5 68.3 68.2 5.6
3 1 0 2 11.312 22.625 3.92686 1500.8 97.7 97.2 5.6
4 1 1 0 12.109 24.218 3.672 290.1 18.9 18.8 5.6
5 2 0 0 14.018 28.036 3.18005 241.0 15.7 15.5 5.6
6 2 0 1 14.727 29.454 3.03006 1327.0 86.4 85.5 5.6
7 1 1 2 15.094 30.189 2.95795 918.4 59.8 59.1 5.6
8 1 0 3 15.143 30.286 2.94871 410.5 26.7 26.4 5.6
9 2 0 2 16.69 33.38 2.68207 982.7 64.0 63.1 5.7
10 0 0 4 17.975 35.95 2.496 182.6 11.9 11.7 5.7
11 2 1 0 18.689 37.378 2.40389 188.9 12.3 12.1 5.7
12 1 0 4 19.361 38.722 2.32348 26.0 1.7 1.7 5.7
13 2 0 3 19.574 39.148 2.29916 22.8 1.5 1.5 5.7
14 2 1 2 20.833 41.666 2.16585 64.7 4.2 4.1 5.7
15 3 0 1 21.804 43.608 2.07379 19.8 1.3 1.3 5.7
16 1 1 4 21.91 43.82 2.06426 67.3 4.4 4.3 5.7
17 2 0 4 23.098 46.197 1.96343 669.8 43.6 42.4 5.7
18 3 0 2 23.25 46.5 1.95135 457.4 29.8 29.0 5.7
19 2 1 3 23.283 46.567 1.94869 46.2 3.0 2.9 5.7
20 1 0 5 23.849 47.697 1.90511 36.9 2.4 2.3 5.7
21 2 2 0 24.806 49.611 1.836 660.9 43.0 41.7 5.7
22 3 0 3 25.518 51.036 1.78805 88.6 5.8 5.6 5.8
23 3 1 0 25.892 51.784 1.76397 90.0 5.9 5.7 5.8
24 2 1 4 26.415 52.831 1.73145 650.6 42.4 40.9 5.8
25 2 2 2 26.553 53.105 1.72315 125.5 8.2 7.9 5.8
26 2 0 5 27.097 54.194 1.69106 18.6 1.2 1.2 5.8
27 3 1 2 27.59 55.179 1.66319 131.5 8.6 8.2 5.8
28 3 0 4 28.471 56.941 1.61584 15.9 1.0 1.0 5.8
29 1 0 6 28.587 57.174 1.60982 112.8 7.3 7.1 5.8
30 4 0 0 28.976 57.952 1.59002 35.0 2.3 2.2 5.8
31 4 0 1 29.377 58.754 1.57023 80.5 5.2 5.0 5.8
32 3 1 3 29.618 59.237 1.55857 45.9 3.0 2.9 5.8
33 2 1 5 30.098 60.196 1.53601 38.2 2.5 2.4 5.8
34 4 0 2 30.559 61.118 1.51503 246.0 16.0 15.3 5.8
35 2 2 4 31.387 62.775 1.47898 158.8 10.3 9.8 5.9
36 2 0 6 31.497 62.994 1.47435 250.5 16.3 15.5 5.9
37 3 2 0 31.865 63.729 1.4591 50.5 3.3 3.1 5.9
38 3 0 5 32.0 64.001 1.45356 22.7 1.5 1.4 5.9
39 3 2 1 32.244 64.487 1.44377 81.2 5.3 5.0 5.9
40 3 1 4 32.325 64.649 1.44054 109.4 7.1 6.8 5.9
41 3 2 2 33.367 66.734 1.40051 260.7 17.0 16.1 5.9
42 4 1 0 33.711 67.422 1.38789 60.5 3.9 3.7 5.9
43 2 1 6 34.263 68.526 1.36819 47.9 3.1 2.9 5.9
44 4 0 4 35.057 70.114 1.34104 149.7 9.7 9.2 5.9
45 3 2 3 35.199 70.399 1.33631 253.9 16.5 15.5 5.9
46 3 0 6 36.048 72.097 1.30895 86.8 5.7 5.3 5.9
47 2 0 7 36.291 72.583 1.30138 95.6 6.2 5.8 6.0
48 4 1 3 36.965 73.931 1.28096 38.2 2.5 2.3 6.0
49 5 0 0 37.269 74.538 1.27202 29.0 1.9 1.8 6.0
50 0 0 8 38.113 76.226 1.248 85.9 5.6 5.2 6.0
51 3 3 0 39.0 77.999 1.224 147.5 9.6 8.9 6.0
52 4 1 4 39.422 78.845 1.21298 31.0 2.0 1.9 6.0
53 3 1 6 39.522 79.044 1.21043 68.7 4.5 4.1 6.0
54 4 2 0 39.856 79.712 1.20194 43.4 2.8 2.6 6.0
55 3 2 5 40.831 81.663 1.1781 52.1 3.4 3.1 6.1
56 4 2 2 41.237 82.474 1.16855 210.8 13.7 12.6 6.1
57 2 0 8 41.532 83.064 1.16174 34.1 2.2 2.0 6.1
58 4 0 6 42.071 84.142 1.14958 105.6 6.9 6.3 6.1
59 5 1 0 42.401 84.803 1.14231 15.9 1.0 0.9 6.1
60 4 1 5 42.524 85.048 1.13964 17.7 1.2 1.0 6.1
61 5 1 1 42.744 85.487 1.1349 25.2 1.6 1.5 6.1
62 5 0 4 42.817 85.634 1.13333 144.6 9.4 8.6 6.1
63 5 1 2 43.769 87.537 1.11352 18.8 1.2 1.1 6.2
64 2 1 8 44.062 88.123 1.10763 72.7 4.7 4.3 6.2
65 3 3 4 44.5 89.0 1.09897 32.5 2.1 1.9 6.2
66 3 2 6 44.598 89.195 1.09707 102.9 6.7 6.0 6.2
67 1 0 9 44.817 89.634 1.09283 17.0 1.1 1.0 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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