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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HILAIRITE
11, K-exchanged, syn
K(0.51)ZrSi(3)O(9).3[H(2)O,K,H(3)O]
Hexagonal R 32 Z = 3
R =0.0665 NR =195
7 .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: $K0.78 Zr1 Si3 O11.2 H4.8$
R: Sample was synthesized by cation exchange.
Coordinates X, Y of Si(pos.2) corrected.
Locality - Khibiny alkaline massif, Kola Peninsula, Russia. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.678 alpha = 90.0
b = 10.678 beta = 90.0
c = 7.944 gamma = 120.0
Unit cell volume (cub. angs.) = 784.42
Molar volume ( cub.cm/mol.) = 157.5
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 0.4153 0.4153 0.5 0.0 Si = 1.00
3 0.0 0.0 0.5 0.0 K = 0.5 , K = 0.0
4 0.1 0.1897 0.8517 0.0 O = 1.00
5 0.645 0.0 0.0 0.0 O = 1.00
6 0.0 0.241 0.5 0.0 H(2)O = 0.74, K = 0.27
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.4153 0.4153 0.5
3 3 0.0 0.0 0.5
4 4 0.1 0.1897 0.8517
5 5 0.645 0.0 0.0
6 6 0.0 0.241 0.5
7 2 0.5847 0.0 0.5
8 2 0.0 0.5847 0.5
9 4 0.8103 0.9103 0.8517
10 4 0.0897 0.9 0.8517
11 5 0.0 0.645 0.0
12 5 0.355 0.355 0.0
13 6 0.759 0.759 0.5
14 6 0.241 0.0 0.5
15 1 0.6667 0.3333 0.3333
16 1 0.3333 0.6667 0.6667
17 2 0.2514 0.3333 0.8333
18 2 0.3333 0.2514 0.1667
19 3 0.6667 0.3333 0.8333
20 3 0.3333 0.6667 0.1667
21 4 0.477 0.2436 0.185
22 4 0.423 0.5667 0.5184
23 5 0.6667 0.9783 0.3333
24 5 0.6883 0.0217 0.6667
25 6 0.4257 0.0923 0.8333
26 6 0.5743 0.6667 0.1667
27 2 0.6667 0.918 0.8333
28 2 0.7486 0.082 0.1667
29 2 0.082 0.7486 0.8333
30 2 0.918 0.6667 0.1667
31 4 0.7564 0.2333 0.185
32 4 0.4333 0.8564 0.5184
33 4 0.7667 0.523 0.185
34 4 0.1436 0.577 0.5184
35 5 0.0217 0.6883 0.3333
36 5 0.9783 0.6667 0.6667
37 5 0.3117 0.3333 0.3333
38 5 0.3333 0.3116 0.6667
39 6 0.9077 0.3333 0.8333
40 6 0.3333 0.9077 0.1667
41 6 0.6667 0.5743 0.8333
42 6 0.0923 0.4257 0.1667
43 4 0.1897 0.1 0.1483
44 4 0.9103 0.8103 0.1483
45 4 0.9 0.0897 0.1483
46 4 0.2436 0.477 0.815
47 4 0.5667 0.423 0.4816
48 4 0.2333 0.7564 0.815
49 4 0.8564 0.4333 0.4816
50 4 0.523 0.7667 0.815
51 4 0.577 0.1436 0.4816
X-ray density (g/cm cub.) = 2.61
MU (1/cm) = 175.426 Mass attenuation coefficient (cm**2/g) = 67.277
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Zr 2.784 6
2.1138 4
2.1138 4
2.1139 4
2.1138 4
2.1138 4
2.1139 4
2 Si 2.268 4
1.5833 4
1.6659 5
1.6659 5
1.5833 4
3 K ,K 3.396 9
3.2994 4
2.5734 6
3.2994 4
3.2995 4
2.5735 6
2.5735 6
3.2994 4
3.2994 4
3.2995 4
4 O 3.432 9
3.1355 6
3.04 4
3.04 4
2.6668 5
2.6114 5
3.1211 6
2.8816 4
2.9954 4
2.6724 4
5 O 3.432 8
2.6668 4
2.6781 5
2.6782 5
3.2434 6
2.6115 4
3.2434 6
2.6667 4
2.6115 4
6 H(2)O,K 3.6 12
3.1355 4
3.508 5
3.2434 5
3.5808 4
3.1209 4
3.2433 5
3.5078 5
3.1509 6
3.1509 6
3.1354 4
3.5808 4
3.121 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 1 7.344 14.688 0.083 119.44 6 134.2 2096.0
2 1 1 0 8.295 16.591 0.094 93.14 6 91.9 767.6
3 2 0 -1 11.114 22.227 0.125 50.93 6 10.4 5.3
4 1 0 -2 12.184 24.369 0.137 42.02 6 97.3 388.3
5 2 1 1 13.932 27.864 0.156 31.66 12 161.1 1603.4
6 3 0 0 14.471 28.942 0.162 29.2 6 176.1 882.8
7 2 0 2 14.813 29.625 0.166 27.78 6 209.3 1186.8
8 2 2 0 16.771 33.542 0.187 21.26 6 89.4 165.8
9 0 0 3 16.911 33.823 0.189 20.88 2 139.1 131.3
10 2 1 -2 17.071 34.142 0.191 20.45 12 117.4 550.1
11 3 1 -1 18.397 36.794 0.205 17.37 12 51.5 89.7
12 1 1 3 18.948 37.895 0.211 16.27 12 90.3 258.7
13 4 0 1 20.305 40.609 0.225 13.96 6 26.9 9.8
14 3 1 2 20.947 41.894 0.232 13.02 12 165.0 691.0
15 3 2 1 22.074 44.148 0.244 11.57 12 85.4 164.7
16 4 1 0 22.44 44.88 0.248 11.15 12 87.3 165.9
17 3 0 -3 22.55 45.1 0.249 11.03 6 79.5 68.0
18 3 0 3 22.55 45.1 0.249 11.03 6 126.5 172.0
19 4 0 -2 22.676 45.351 0.25 10.89 6 101.0 108.4
20 1 0 4 23.372 46.744 0.258 10.17 6 53.7 28.6
21 2 2 3 24.188 48.376 0.266 9.41 12 77.3 109.8
22 3 2 -2 24.307 48.614 0.267 9.31 12 116.4 245.9
23 2 0 -4 24.968 49.937 0.274 8.76 6 158.4 214.2
24 5 0 -1 25.317 50.633 0.278 8.48 6 50.2 20.8
25 3 3 0 25.647 51.294 0.281 8.24 6 173.0 240.3
26 2 1 4 26.493 52.987 0.29 7.65 12 113.3 191.4
27 4 2 -1 26.827 53.655 0.293 7.43 12 120.0 208.7
28 5 0 2 27.35 54.699 0.298 7.12 6 236.5 388.1
29 5 1 1 28.282 56.563 0.308 6.59 12 88.6 101.0
30 4 1 -3 28.68 57.36 0.312 6.39 12 54.6 37.2
31 4 1 3 28.68 57.36 0.312 6.39 12 72.8 65.9
32 4 2 2 28.786 57.572 0.313 6.34 12 62.2 47.8
33 3 1 -4 29.376 58.752 0.318 6.05 12 131.4 203.9
34 1 0 -5 29.467 58.934 0.319 6.01 6 59.5 20.8
35 6 0 0 29.985 59.971 0.324 5.78 6 55.4 17.3
36 5 1 -2 30.178 60.356 0.326 5.7 12 76.5 65.0
37 4 0 4 30.752 61.503 0.332 5.46 6 129.7 89.7
38 2 0 5 30.84 61.68 0.333 5.43 6 8.7 0.4
39 4 3 1 31.056 62.111 0.335 5.35 12 70.7 52.1
40 5 2 0 31.345 62.69 0.338 5.24 12 149.4 228.0
41 3 3 3 31.432 62.865 0.339 5.21 12 122.6 152.5
42 3 2 4 32.092 64.184 0.345 4.97 12 106.8 110.6
43 2 1 -5 32.178 64.357 0.346 4.95 12 126.8 155.0
44 4 3 -2 32.855 65.711 0.352 4.73 12 83.2 63.9
45 6 1 -1 33.694 67.387 0.36 4.48 12 114.7 115.1
46 5 0 -4 34.688 69.377 0.369 4.22 6 213.6 187.8
47 3 1 5 34.771 69.543 0.37 4.2 12 56.5 26.1
48 4 4 0 35.247 70.493 0.375 4.09 6 134.8 72.4
49 6 0 -3 35.329 70.658 0.375 4.07 6 148.9 87.9
50 6 0 3 35.329 70.658 0.375 4.07 6 127.7 64.7
51 6 1 2 35.424 70.847 0.376 4.05 12 12.8 1.3
52 0 0 6 35.576 71.152 0.378 4.01 2 276.2 99.5
53 4 2 -4 35.953 71.905 0.381 3.93 12 49.3 18.6
54 4 0 -5 36.034 72.069 0.382 3.91 6 53.6 11.0
55 5 3 -1 36.234 72.468 0.384 3.87 12 60.6 27.7
56 7 0 1 36.234 72.468 0.384 3.87 6 73.5 20.4
57 5 2 -3 36.584 73.168 0.387 3.8 12 8.1 0.5
58 5 2 3 36.584 73.168 0.387 3.8 12 16.4 2.0
59 1 1 6 36.827 73.655 0.389 3.75 12 55.9 22.9
60 5 1 4 37.199 74.398 0.392 3.68 12 66.3 31.6
61 3 2 -5 37.28 74.559 0.393 3.67 12 59.4 25.2
62 6 2 1 37.477 74.953 0.395 3.63 12 108.0 82.6
63 5 3 2 37.914 75.828 0.399 3.56 12 120.9 101.5
64 7 0 -2 37.914 75.828 0.399 3.56 6 191.4 127.1
65 7 1 0 38.967 77.935 0.408 3.39 12 53.9 19.2
66 6 2 -2 39.138 78.276 0.41 3.37 12 82.2 44.4
67 3 0 -6 39.285 78.57 0.411 3.35 6 149.5 72.9
68 3 0 6 39.285 78.57 0.411 3.35 6 95.7 29.9
69 4 3 4 39.649 79.298 0.414 3.3 12 54.1 18.9
70 5 0 5 39.728 79.456 0.415 3.29 6 26.9 2.3
71 4 4 3 40.261 80.521 0.42 3.22 12 70.8 31.5
72 2 2 6 40.497 80.994 0.422 3.19 12 69.9 30.4
73 4 2 5 40.937 81.874 0.425 3.14 12 82.4 41.6
74 5 4 1 41.129 82.258 0.427 3.12 12 40.9 10.2
75 6 3 0 41.387 82.775 0.429 3.1 12 87.5 46.2
76 6 1 -4 42.06 84.12 0.435 3.03 12 30.2 5.4
77 5 1 -5 42.138 84.277 0.436 3.03 12 77.0 35.0
78 8 0 -1 42.329 84.659 0.437 3.01 6 45.7 6.1
79 5 4 -2 42.754 85.509 0.441 2.97 12 93.7 50.9
80 1 0 7 43.144 86.289 0.444 2.94 6 84.2 20.4
81 7 2 -1 43.525 87.05 0.447 2.92 12 34.8 6.9
82 7 1 -3 43.86 87.719 0.45 2.89 12 85.5 41.3
83 7 1 3 43.86 87.719 0.45 2.89 12 71.5 28.8
84 8 0 2 43.949 87.898 0.45 2.89 6 110.9 34.6
85 4 1 -6 44.093 88.186 0.452 2.88 12 82.4 38.2
86 4 1 6 44.093 88.186 0.452 2.88 12 54.8 16.9
87 2 0 -7 44.338 88.676 0.454 2.86 6 23.6 1.6
88 5 3 -4 44.451 88.901 0.455 2.86 12 97.8 53.4
89 7 0 4 44.451 88.901 0.455 2.86 6 171.2 81.7
90 4 3 -5 44.528 89.057 0.455 2.85 12 30.5 5.2
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 1 7.344 14.688 6.02585 2096.0 100.0 100.0 5.6
2 1 1 0 8.295 16.591 5.339 767.6 36.6 36.6 5.6
3 1 0 2 12.184 24.369 3.64958 388.3 18.5 18.4 5.6
4 2 1 1 13.932 27.864 3.19923 1603.4 76.5 75.8 5.6
5 3 0 0 14.471 28.942 3.08247 882.8 42.1 41.7 5.6
6 2 0 2 14.813 29.625 3.01293 1186.8 56.6 56.0 5.6
7 2 2 0 16.771 33.542 2.6695 165.8 7.9 7.8 5.7
8 0 0 3 16.911 33.823 2.648 131.3 6.3 6.2 5.7
9 2 1 2 17.071 34.142 2.62394 550.1 26.2 25.9 5.7
10 3 1 1 18.397 36.794 2.44072 89.7 4.3 4.2 5.7
11 1 1 3 18.948 37.895 2.37225 258.7 12.3 12.1 5.7
12 3 1 2 20.947 41.894 2.15463 691.0 33.0 32.3 5.7
13 3 2 1 22.074 44.148 2.04967 164.7 7.9 7.7 5.7
14 4 1 0 22.44 44.88 2.01795 165.9 7.9 7.7 5.7
15 3 0 3 22.55 45.1 2.00862 240.1 11.5 11.2 5.7
16 4 0 2 22.676 45.351 1.99806 108.4 5.2 5.0 5.7
17 1 0 4 23.372 46.744 1.94173 28.6 1.4 1.3 5.7
18 2 2 3 24.188 48.376 1.87997 109.8 5.2 5.1 5.7
19 3 2 2 24.307 48.614 1.87131 245.9 11.7 11.4 5.7
20 2 0 4 24.968 49.937 1.82479 214.2 10.2 9.9 5.7
21 3 3 0 25.647 51.294 1.77967 240.3 11.5 11.1 5.8
22 2 1 4 26.493 52.987 1.72672 191.4 9.1 8.8 5.8
23 4 2 1 26.827 53.655 1.70679 208.7 10.0 9.6 5.8
24 5 0 2 27.35 54.699 1.67664 388.1 18.5 17.8 5.8
25 5 1 1 28.282 56.563 1.62573 101.0 4.8 4.6 5.8
26 4 1 3 28.68 57.36 1.60502 103.1 4.9 4.7 5.8
27 4 2 2 28.786 57.572 1.59961 47.8 2.3 2.2 5.8
28 3 1 4 29.376 58.752 1.57027 203.9 9.7 9.3 5.8
29 5 1 2 30.178 60.356 1.53232 65.0 3.1 3.0 5.8
30 4 0 4 30.752 61.503 1.50646 89.7 4.3 4.1 5.8
31 4 3 1 31.056 62.111 1.49317 52.1 2.5 2.4 5.8
32 5 2 0 31.345 62.69 1.48077 228.0 10.9 10.4 5.8
33 3 3 3 31.432 62.865 1.47707 152.5 7.3 6.9 5.9
34 3 2 4 32.092 64.184 1.44985 110.6 5.3 5.0 5.9
35 2 1 5 32.178 64.357 1.44638 155.0 7.4 7.0 5.9
36 4 3 2 32.855 65.711 1.41982 63.9 3.0 2.9 5.9
37 6 1 1 33.694 67.387 1.38851 115.1 5.5 5.2 5.9
38 5 0 4 34.688 69.377 1.35347 187.8 9.0 8.4 5.9
39 3 1 5 34.771 69.543 1.35065 26.1 1.2 1.2 5.9
40 4 4 0 35.247 70.493 1.33475 72.4 3.5 3.2 5.9
41 6 0 3 35.329 70.658 1.33204 152.6 7.3 6.8 5.9
42 0 0 6 35.576 71.152 1.324 99.5 4.7 4.5 5.9
43 5 3 1 36.234 72.468 1.30316 48.1 2.3 2.2 5.9
44 1 1 6 36.827 73.655 1.28508 22.9 1.1 1.0 6.0
45 5 1 4 37.199 74.398 1.27407 31.6 1.5 1.4 6.0
46 3 2 5 37.28 74.559 1.27171 25.2 1.2 1.1 6.0
47 6 2 1 37.477 74.953 1.266 82.6 3.9 3.7 6.0
48 7 0 2 37.914 75.828 1.25355 228.6 10.9 10.1 6.0
49 6 2 2 39.138 78.276 1.22036 44.4 2.1 2.0 6.0
50 3 0 6 39.285 78.57 1.21653 102.9 4.9 4.5 6.0
51 4 4 3 40.261 80.521 1.19189 31.5 1.5 1.4 6.1
52 2 2 6 40.497 80.994 1.18613 30.4 1.5 1.3 6.1
53 4 2 5 40.937 81.874 1.17559 41.6 2.0 1.8 6.1
54 6 3 0 41.387 82.775 1.16507 46.2 2.2 2.0 6.1
55 5 1 5 42.138 84.277 1.14809 35.0 1.7 1.5 6.1
56 5 4 2 42.754 85.509 1.13467 50.9 2.4 2.2 6.1
57 7 1 3 43.86 87.719 1.11168 70.1 3.3 3.0 6.2
58 8 0 2 43.949 87.898 1.10988 34.6 1.7 1.5 6.2
59 4 1 6 44.093 88.186 1.107 55.0 2.6 2.4 6.2
60 7 0 4 44.451 88.901 1.09994 135.1 6.4 5.8 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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