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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SIMONKOLLEITE
1, DF
Zn(5)(OH)(8)Cl(2).H(2)O
Hexagonal R 3(-)m Z = 3
R =0.016 NR =284
31 .7 .1903
Ref.Str.:
Hawthorne F.C., Sokolova E.V. (2002)
* Canad. Mineral., 40, 939-946
Reserv:
a decorated interrupted-sheet structure of the form [M_2]4.
See U(ij) in the original. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.3412 alpha = 90.0
b = 6.3412 beta = 90.0
c = 23.646 gamma = 120.0
Unit cell volume (cub. angs.) = 823.44
Molar volume ( cub.cm/mol.) = 165.33
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.5 0.0 0.0 0.0 Zn = 1.00
2 0.0 0.0 0.0717 0.0 Zn = 1.00
3 0.0 0.0 0.1695 0.0 Cl = 1.00
4 0.8288 0.1712 0.0499 0.0 OH = 1.00
5 0.0 0.0 0.3741 0.0 OH = 1.00
6 0.969 0.031 0.502 0.0 H(2)O = 0.13, H(2)O = 0.0
7 0.786 0.214 0.086 0.0 H = 1.00
8 0.0 0.0 0.4155 0.0 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.5 0.0 0.0
2 2 0.0 0.0 0.0717
3 3 0.0 0.0 0.1695
4 4 0.8288 0.1712 0.0499
5 5 0.0 0.0 0.3741
6 6 0.969 0.031 0.502
7 7 0.786 0.214 0.086
8 8 0.0 0.0 0.4155
9 1 0.0 0.5 0.0
10 1 0.5 0.5 0.0
11 4 0.8288 0.6576 0.0499
12 4 0.3424 0.1712 0.0499
13 6 0.969 0.938 0.502
14 6 0.062 0.031 0.502
15 7 0.786 0.572 0.086
16 7 0.428 0.214 0.086
17 1 0.6667 0.8333 0.3333
18 1 0.8333 0.1667 0.6667
19 2 0.6667 0.3333 0.4051
20 2 0.3333 0.6667 0.7384
21 3 0.6667 0.3333 0.5028
22 3 0.3333 0.6667 0.8361
23 4 0.4955 0.9909 0.3832
24 4 0.6757 0.8379 0.7165
25 5 0.6667 0.3333 0.7074
26 5 0.3333 0.6667 0.0408
27 6 0.6357 0.2713 0.8353
28 6 0.3953 0.6977 0.1687
29 7 0.4527 0.9053 0.4193
30 7 0.7613 0.8807 0.7527
31 8 0.6667 0.3333 0.7488
32 8 0.3333 0.6667 0.0822
33 1 0.1667 0.8333 0.3333
34 1 0.8333 0.6667 0.6667
35 1 0.1667 0.3333 0.3333
36 1 0.3333 0.1666 0.6667
37 4 0.0091 0.5045 0.3832
38 4 0.1621 0.8379 0.7165
39 4 0.4955 0.5045 0.3832
40 4 0.1621 0.3242 0.7165
41 6 0.7287 0.3643 0.8353
42 6 0.3023 0.6977 0.1687
43 6 0.6357 0.3643 0.8353
44 6 0.3023 0.6046 0.1687
45 7 0.0947 0.5473 0.4193
46 7 0.1193 0.8807 0.7527
47 7 0.4527 0.5473 0.4193
48 7 0.1193 0.2386 0.7527
49 2 0.0 0.0 0.9283
50 3 0.0 0.0 0.8305
51 4 0.1712 0.8288 0.9501
52 5 0.0 0.0 0.6259
53 6 0.031 0.969 0.498
54 7 0.214 0.786 0.914
55 8 0.0 0.0 0.5845
56 4 0.1712 0.3424 0.9501
57 4 0.6576 0.8288 0.9501
58 6 0.031 0.062 0.498
59 6 0.938 0.969 0.498
60 7 0.214 0.428 0.914
61 7 0.572 0.786 0.914
62 2 0.3333 0.6667 0.5949
63 2 0.6667 0.3333 0.2616
64 3 0.3333 0.6667 0.4972
65 3 0.6667 0.3333 0.1639
66 4 0.5045 0.0091 0.6168
67 4 0.3243 0.1621 0.2835
68 5 0.3333 0.6667 0.2926
69 5 0.6667 0.3333 0.9592
70 6 0.3643 0.7287 0.1647
71 6 0.6047 0.3023 0.8313
72 7 0.5473 0.0947 0.5807
73 7 0.2387 0.1193 0.2473
74 8 0.3333 0.6667 0.2512
75 8 0.6667 0.3333 0.9178
76 4 0.9909 0.4955 0.6168
77 4 0.8379 0.1621 0.2835
78 4 0.5045 0.4955 0.6168
79 4 0.8379 0.6758 0.2835
80 6 0.2713 0.6357 0.1647
81 6 0.6977 0.3023 0.8313
82 6 0.3643 0.6357 0.1647
83 6 0.6977 0.3954 0.8313
84 7 0.9053 0.4527 0.5807
85 7 0.8807 0.1193 0.2473
86 7 0.5473 0.4527 0.5807
87 7 0.8807 0.7614 0.2473
X-ray density (g/cm cub.) = 3.36
MU (1/cm) = 175.154 Mass attenuation coefficient (cm**2/g) = 52.061
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Zn 3.168 6
2.1572 4
2.1571 4
2.0688 5
2.1572 4
2.1571 4
2.0688 5
2 Zn 3.168 4
2.3116 3
1.95 4
1.95 4
1.95 4
3 Cl 4.344 27
3.3961 4
3.3961 4
3.3961 4
3.8427 6
3.8427 6
3.3207 6
3.8427 6
3.3206 6
3.8428 6
3.3206 6
3.8427 6
3.8428 6
3.6635 3
3.6635 3
3.6635 3
3.2303 4
4.0032 6
3.5052 6
3.5051 6
3.2303 4
3.2303 4
3.5051 6
3.5052 6
4.0032 6
3.5051 6
4.0033 6
3.5051 6
4 OH 3.852 11
3.3961 3
3.0843 4
3.2569 4
3.2569 4
3.0843 4
3.1783 5
3.1783 5
3.0167 4
3.0167 4
3.2303 3
2.7865 5
5 OH 3.852 15
3.0434 6
3.0434 6
3.0434 6
3.1783 4
3.1783 4
3.1783 4
3.1783 4
3.1783 4
3.1783 4
2.9495 6
2.9495 6
2.9495 6
2.7865 4
2.7865 4
2.7865 4
6 H(2)O,H(2)O 3.972 14
3.0434 5
0.5898 6
0.5898 6
3.8427 3
3.3207 3
3.8427 3
2.9495 5
0.6875 6
0.3534 6
0.3534 6
3.5052 3
3.5051 3
3.9562 4
3.9562 4
7 H 2.172 1
0.9749 4
8 H 2.172 7
0.9789 5
2.0735 6
2.0735 6
2.0735 6
1.9803 6
1.9803 6
1.9803 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 0 0 3 5.608 11.217 0.063 206.44 2 279.8 4768.1
2 1 0 1 8.279 16.558 0.093 93.51 6 88.7 650.4
3 1 0 -2 8.897 17.794 0.1 80.68 6 29.1 60.7
4 1 0 4 11.037 22.075 0.124 51.67 6 129.7 769.0
5 0 0 6 11.271 22.542 0.127 49.46 2 139.8 285.3
6 1 0 -5 12.413 24.825 0.14 40.42 6 141.6 716.6
7 1 1 0 14.06 28.121 0.158 31.05 6 171.9 812.3
8 1 1 3 15.181 30.361 0.17 26.36 12 128.1 765.9
9 1 0 7 15.528 31.057 0.174 25.11 6 202.8 913.9
10 2 0 -1 16.404 32.809 0.183 22.3 6 246.0 1194.3
11 2 0 2 16.738 33.476 0.187 21.35 6 281.5 1497.4
12 0 0 9 17.048 34.097 0.19 20.51 2 87.8 46.7
13 1 0 -8 17.215 34.429 0.192 20.08 6 217.1 837.3
14 2 0 -4 18.018 36.036 0.201 18.18 6 14.2 3.2
15 1 1 6 18.168 36.336 0.202 17.85 12 96.3 293.0
16 2 0 5 18.928 37.857 0.211 16.31 6 263.0 998.6
17 1 0 10 20.773 41.546 0.23 13.26 6 119.6 167.8
18 2 0 -7 21.193 42.387 0.235 12.68 6 28.4 9.0
19 2 1 1 21.872 43.744 0.242 11.82 12 81.6 139.1
20 2 1 -2 22.134 44.269 0.245 11.5 12 3.9 0.3
21 1 1 9 22.381 44.761 0.247 11.22 12 208.2 860.6
22 2 0 8 22.513 45.027 0.249 11.07 6 150.5 221.9
23 1 0 -11 22.632 45.263 0.25 10.94 6 16.7 2.7
24 0 0 12 23.011 46.022 0.254 10.54 2 253.0 199.0
25 2 1 4 23.161 46.322 0.255 10.38 12 117.0 251.5
26 2 1 -5 23.908 47.817 0.263 9.66 12 113.1 218.8
27 3 0 0 24.885 49.769 0.273 8.82 6 129.3 130.5
28 2 0 -10 25.461 50.922 0.279 8.37 6 182.3 246.3
29 3 0 -3 25.594 51.188 0.28 8.28 6 86.4 54.6
30 3 0 3 25.594 51.188 0.28 8.28 6 112.2 92.2
31 2 1 7 25.821 51.642 0.283 8.11 12 176.3 446.3
32 1 0 13 26.494 52.988 0.29 7.65 6 47.3 15.2
33 2 1 -8 26.966 53.933 0.294 7.35 12 194.4 491.2
34 2 0 11 27.07 54.14 0.295 7.28 6 262.8 445.0
35 1 1 12 27.403 54.806 0.299 7.08 12 80.2 80.7
36 3 0 -6 27.644 55.287 0.301 6.94 6 78.2 37.6
37 3 0 6 27.644 55.287 0.301 6.94 6 93.2 53.3
38 1 0 -14 28.499 56.997 0.31 6.48 6 42.3 10.3
39 2 2 0 29.071 58.141 0.315 6.2 6 439.7 1060.0
40 0 0 15 29.251 58.501 0.317 6.11 2 180.8 58.9
41 2 1 10 29.59 59.181 0.321 5.95 12 104.7 115.5
42 2 2 3 29.711 59.421 0.322 5.9 12 183.9 353.1
43 3 1 -1 30.449 60.899 0.329 5.59 12 61.1 36.9
44 2 0 -13 30.529 61.057 0.33 5.55 6 348.3 596.0
45 3 1 2 30.658 61.316 0.331 5.5 12 15.6 2.4
46 3 0 -9 30.854 61.708 0.333 5.42 6 177.6 151.4
47 3 0 9 30.854 61.708 0.333 5.42 6 174.3 145.9
48 2 1 -11 31.055 62.111 0.335 5.35 12 10.7 1.1
49 3 1 -4 31.483 62.966 0.339 5.19 12 99.2 90.3
50 2 2 6 31.583 63.165 0.34 5.15 12 102.6 95.9
51 3 1 5 32.094 64.188 0.345 4.97 12 93.8 77.4
52 2 0 14 32.373 64.746 0.348 4.88 6 193.5 161.7
53 1 0 16 32.667 65.333 0.35 4.79 6 11.5 0.6
54 1 1 15 33.072 66.144 0.354 4.66 12 35.2 10.2
55 3 1 -7 33.694 67.388 0.36 4.48 12 139.2 153.7
56 4 0 1 34.194 68.389 0.365 4.35 6 207.0 164.8
57 2 1 13 34.269 68.538 0.366 4.33 12 44.4 15.1
58 4 0 -2 34.39 68.78 0.367 4.3 6 198.3 149.4
59 2 2 9 34.575 69.15 0.368 4.25 12 37.9 10.8
60 3 1 8 34.675 69.351 0.369 4.22 12 167.1 208.8
61 1 0 -17 34.839 69.678 0.371 4.18 6 9.1 0.3
62 3 0 -12 35.054 70.108 0.373 4.13 6 64.0 15.0
63 3 0 12 35.054 70.108 0.373 4.13 6 70.7 18.3
64 4 0 4 35.169 70.338 0.374 4.1 6 28.4 2.9
65 4 0 -5 35.748 71.496 0.379 3.97 6 176.2 109.1
66 0 0 18 35.899 71.798 0.381 3.94 2 220.3 56.4
67 2 1 -14 36.013 72.026 0.382 3.92 12 30.6 6.5
68 2 0 -16 36.292 72.585 0.384 3.86 6 256.5 224.7
69 3 1 -10 36.982 73.964 0.39 3.72 12 89.3 52.5
70 4 0 7 37.274 74.548 0.393 3.67 6 28.6 2.6
71 3 2 1 37.753 75.507 0.397 3.59 12 54.6 18.9
72 3 2 -2 37.942 75.883 0.399 3.55 12 25.2 4.0
73 4 0 -8 38.216 76.432 0.402 3.51 6 95.3 28.2
74 3 1 11 38.302 76.604 0.402 3.5 12 14.7 1.3
75 2 0 17 38.373 76.747 0.403 3.48 6 128.2 50.6
76 2 2 12 38.581 77.161 0.405 3.45 12 195.3 233.1
77 3 2 4 38.692 77.383 0.406 3.43 12 84.8 43.7
78 3 2 -5 39.251 78.502 0.411 3.35 12 85.1 42.9
79 1 0 19 39.392 78.785 0.412 3.33 6 88.6 23.1
80 1 1 18 39.397 78.795 0.412 3.33 12 32.3 6.2
81 2 1 16 39.779 79.558 0.415 3.28 12 9.0 0.5
82 4 1 0 39.999 79.997 0.417 3.25 12 100.1 57.7
83 3 0 -15 40.154 80.308 0.419 3.24 6 33.7 3.3
84 3 0 15 40.154 80.308 0.419 3.24 6 26.9 2.1
85 4 0 10 40.449 80.898 0.421 3.2 6 130.2 48.0
86 4 1 -3 40.553 81.107 0.422 3.19 12 81.0 37.0
87 4 1 3 40.553 81.107 0.422 3.19 12 70.3 27.9
88 3 2 7 40.733 81.466 0.424 3.17 12 117.2 77.0
89 3 1 -13 41.271 82.542 0.428 3.11 12 40.5 9.0
90 3 2 -8 41.653 83.306 0.431 3.07 12 146.4 116.5
91 4 0 -11 41.738 83.475 0.432 3.06 6 207.9 117.2
92 1 0 -20 41.793 83.585 0.433 3.06 6 166.5 75.0
93 2 1 -17 41.807 83.615 0.433 3.06 12 9.7 0.5
94 4 1 -6 42.209 84.417 0.436 3.02 12 73.7 29.0
95 4 1 6 42.209 84.417 0.436 3.02 12 62.9 21.1
96 2 0 -19 42.808 85.616 0.441 2.97 6 83.9 18.5
97 3 1 14 42.921 85.842 0.442 2.96 12 27.3 3.9
98 0 0 21 43.164 86.327 0.444 2.94 2 49.4 2.1
99 2 2 15 43.558 87.117 0.447 2.91 12 142.7 105.0
100 3 2 10 43.849 87.699 0.45 2.89 12 78.5 31.5
101 5 0 -1 44.594 89.188 0.456 2.85 6 63.7 10.2
102 4 0 13 44.663 89.326 0.456 2.85 6 272.1 186.4
103 5 0 2 44.776 89.553 0.457 2.84 6 5.3 0.1
104 4 1 -9 44.949 89.898 0.459 2.83 12 140.6 99.1
105 4 1 9 44.949 89.898 0.459 2.83 12 138.5 96.1
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 0 0 3 5.608 11.217 7.882 4768.1 100.0 100.0 5.6
2 1 0 1 8.279 16.558 5.34927 650.4 13.6 13.6 5.6
3 1 0 2 8.897 17.794 4.98058 60.7 1.3 1.3 5.6
4 1 0 4 11.037 22.075 4.02343 769.0 16.1 16.0 5.6
5 0 0 6 11.271 22.542 3.941 285.3 6.0 5.9 5.6
6 1 0 5 12.413 24.825 3.58355 716.6 15.0 14.9 5.6
7 1 1 0 14.06 28.121 3.1706 812.3 17.0 16.8 5.6
8 1 1 3 15.181 30.361 2.94153 765.9 16.1 15.9 5.6
9 1 0 7 15.528 31.057 2.87725 913.9 19.2 18.9 5.6
10 2 0 1 16.404 32.809 2.72749 1194.3 25.0 24.7 5.6
11 2 0 2 16.738 33.476 2.67464 1497.4 31.4 30.9 5.7
12 1 0 8 17.215 34.429 2.60271 837.3 17.6 17.3 5.7
13 1 1 6 18.168 36.336 2.47037 293.0 6.1 6.0 5.7
14 2 0 5 18.928 37.857 2.37459 998.6 20.9 20.5 5.7
15 1 0 10 20.773 41.546 2.17183 167.8 3.5 3.4 5.7
16 2 1 1 21.872 43.744 2.06769 139.1 2.9 2.8 5.7
17 1 1 9 22.381 44.761 2.02302 860.6 18.0 17.6 5.7
18 2 0 8 22.513 45.027 2.01171 221.9 4.7 4.5 5.7
19 0 0 12 23.011 46.022 1.9705 199.0 4.2 4.1 5.7
20 2 1 4 23.161 46.322 1.95843 251.5 5.3 5.1 5.7
21 2 1 5 23.908 47.817 1.90064 218.8 4.6 4.5 5.7
22 3 0 0 24.885 49.769 1.83055 130.5 2.7 2.6 5.7
23 2 0 10 25.461 50.922 1.79177 246.3 5.2 5.0 5.8
24 3 0 3 25.594 51.188 1.78309 146.8 3.1 3.0 5.8
25 2 1 7 25.821 51.642 1.76847 446.3 9.4 9.0 5.8
26 2 1 8 26.966 53.933 1.69865 491.2 10.3 9.9 5.8
27 2 0 11 27.07 54.14 1.69263 445.0 9.3 9.0 5.8
28 1 1 12 27.403 54.806 1.67361 80.7 1.7 1.6 5.8
29 3 0 6 27.644 55.287 1.66019 90.9 1.9 1.8 5.8
30 2 2 0 29.071 58.141 1.5853 1060.0 22.2 21.3 5.8
31 0 0 15 29.251 58.501 1.5764 58.9 1.2 1.2 5.8
32 2 1 10 29.59 59.181 1.55992 115.5 2.4 2.3 5.8
33 2 2 3 29.711 59.421 1.55418 353.1 7.4 7.1 5.8
34 2 0 13 30.529 61.057 1.51639 596.0 12.5 11.9 5.8
35 3 0 9 30.854 61.708 1.50194 297.2 6.2 5.9 5.8
36 3 1 4 31.483 62.966 1.47494 90.3 1.9 1.8 5.9
37 2 2 6 31.583 63.165 1.47077 95.9 2.0 1.9 5.9
38 3 1 5 32.094 64.188 1.44977 77.4 1.6 1.5 5.9
39 2 0 14 32.373 64.746 1.43862 161.7 3.4 3.2 5.9
40 3 1 7 33.694 67.388 1.38849 153.7 3.2 3.0 5.9
41 4 0 1 34.194 68.389 1.3706 164.8 3.5 3.3 5.9
42 4 0 2 34.39 68.78 1.36375 149.4 3.1 2.9 5.9
43 3 1 8 34.675 69.351 1.35392 208.8 4.4 4.1 5.9
44 4 0 5 35.748 71.496 1.31848 109.1 2.3 2.1 5.9
45 0 0 18 35.899 71.798 1.31367 56.4 1.2 1.1 5.9
46 2 0 16 36.292 72.585 1.30135 224.7 4.7 4.4 6.0
47 3 1 10 36.982 73.964 1.28046 52.5 1.1 1.0 6.0
48 2 0 17 38.373 76.747 1.24082 50.6 1.1 1.0 6.0
49 2 2 12 38.581 77.161 1.23519 233.1 4.9 4.5 6.0
50 4 1 0 39.999 79.997 1.19837 57.7 1.2 1.1 6.0
51 4 0 10 40.449 80.898 1.1873 48.0 1.0 0.9 6.1
52 4 1 3 40.553 81.107 1.18476 64.9 1.4 1.2 6.1
53 3 2 7 40.733 81.466 1.18044 77.0 1.6 1.5 6.1
54 3 2 8 41.653 83.306 1.15898 116.5 2.4 2.2 6.1
55 4 0 11 41.738 83.475 1.15706 117.2 2.5 2.2 6.1
56 1 0 20 41.793 83.585 1.15582 75.5 1.6 1.4 6.1
57 4 1 6 42.209 84.417 1.14654 50.2 1.1 1.0 6.1
58 2 2 15 43.558 87.117 1.11782 105.0 2.2 2.0 6.1
59 4 0 13 44.663 89.326 1.0958 186.4 3.9 3.5 6.2
60 4 1 9 44.949 89.898 1.09031 195.2 4.1 3.7 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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