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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BEAVERITE
3
Pb[Fe(2)Zn][SO(4)](2)(OH)(6)
Hexagonal R 3(-)m Z = 3
R3(-)m
27 .1 .11
Ref.Str.:
Sato E., Nakai I., Terada Y. et al. (2008)
* J. Mineral. Petrol. Sciences, 103, 141-144
R: From Mikawa mine, Niigata Prefecture, Japan.
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.3028 alpha = 90.0
b = 7.3028 beta = 90.0
c = 17.0517 gamma = 120.0
Unit cell volume (cub. angs.) = 787.55
Molar volume ( cub.cm/mol.) = 158.12
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 2.75 Pb = 1.00
2 0.5 0.0 0.5 0.18 Fe = 0.66, Zn = 0.25, Cu = 0.1
3 0.0 0.0 0.3137 2.7 S = 1.00
4 0.0 0.0 0.407 0.3 O = 1.00
5 0.2207 0.7793 0.9515 0.3 O = 1.00
6 0.1308 0.8692 0.1296 1.3 OH = 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 0.5 0.0 0.5
3 3 0.0 0.0 0.3137
4 4 0.0 0.0 0.407
5 5 0.2207 0.7793 0.9515
6 6 0.1308 0.8692 0.1296
7 2 0.0 0.5 0.5
8 2 0.5 0.5 0.5
9 5 0.2207 0.4414 0.9515
10 5 0.5586 0.7793 0.9515
11 6 0.1308 0.2616 0.1296
12 6 0.7384 0.8692 0.1296
13 1 0.6667 0.3333 0.3333
14 1 0.3333 0.6667 0.6667
15 2 0.6667 0.8333 0.8333
16 2 0.8333 0.1667 0.1667
17 3 0.6667 0.3333 0.647
18 3 0.3333 0.6667 0.9804
19 4 0.6667 0.3333 0.7403
20 4 0.3333 0.6667 0.0737
21 5 0.8874 0.7747 0.2848
22 5 0.8919 0.446 0.6182
23 6 0.7975 0.5949 0.4629
24 6 0.0717 0.5359 0.7963
25 2 0.1667 0.8333 0.8333
26 2 0.8333 0.6667 0.1667
27 2 0.1667 0.3333 0.8333
28 2 0.3333 0.1666 0.1667
29 5 0.2253 0.1126 0.2848
30 5 0.554 0.446 0.6182
31 5 0.8874 0.1126 0.2848
32 5 0.554 0.1081 0.6182
33 6 0.4051 0.2025 0.4629
34 6 0.4641 0.5359 0.7963
35 6 0.7975 0.2025 0.4629
36 6 0.4641 0.9283 0.7963
37 3 0.0 0.0 0.6863
38 4 0.0 0.0 0.593
39 5 0.7793 0.2207 0.0485
40 6 0.8692 0.1308 0.8704
41 5 0.7793 0.5586 0.0485
42 5 0.4414 0.2207 0.0485
43 6 0.8692 0.7384 0.8704
44 6 0.2616 0.1308 0.8704
45 3 0.3333 0.6667 0.353
46 3 0.6667 0.3333 0.0196
47 4 0.3333 0.6667 0.2597
48 4 0.6667 0.3333 0.9263
49 5 0.1126 0.2253 0.7152
50 5 0.1081 0.554 0.3818
51 6 0.2025 0.4051 0.5371
52 6 0.9283 0.4641 0.2037
53 5 0.7747 0.8874 0.7152
54 5 0.446 0.554 0.3818
55 5 0.1126 0.8874 0.7152
56 5 0.446 0.8919 0.3818
57 6 0.5949 0.7975 0.5371
58 6 0.5359 0.4641 0.2037
59 6 0.2025 0.7975 0.5371
60 6 0.5359 0.0717 0.2037
X-ray density (g/cm cub.) = 4.3
MU (1/cm) = 565.401 Mass attenuation coefficient (cm**2/g) = 131.485
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Pb 3.192 12
2.9115 5
2.7606 6
2.9115 5
2.9115 5
2.7606 6
2.7606 6
2.9115 5
2.7606 6
2.9115 5
2.9115 5
2.7606 6
2.7606 6
2 Fe ,Zn ,Cu 2.856 6
2.1276 5
2.0232 6
2.0231 6
2.1276 5
2.0232 6
2.0231 6
3 S 2.028 4
1.5909 4
1.5074 5
1.5074 5
1.5074 5
4 O 3.312 7
2.5238 5
2.7336 6
2.5238 5
2.5238 5
2.7336 6
2.7336 6
3.1716 4
5 O 3.312 10
3.2428 6
2.4677 5
2.4677 5
2.5236 4
3.0687 6
3.0687 6
3.2448 5
3.2448 5
2.7972 6
2.7972 6
6 OH 3.36 10
3.2428 5
2.8655 6
2.8655 6
2.7336 4
3.0686 5
3.0686 5
2.7971 5
2.7971 5
2.8567 6
2.8568 6
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 0 1 8.676 17.352 0.084 84.96 6 260.1 5562.2
2 0 0 3 9.054 18.108 0.088 77.83 2 66.6 111.3
3 1 0 -2 10.142 20.285 0.098 61.58 6 66.8 266.2
4 1 1 0 14.18 28.359 0.137 30.5 6 231.1 1576.4
5 1 0 4 14.657 29.315 0.141 28.42 6 114.5 360.4
6 2 0 -1 16.719 33.439 0.161 21.4 6 89.9 167.5
7 1 1 3 16.927 33.854 0.163 20.83 12 356.1 5111.1
8 1 0 -5 17.336 34.673 0.167 19.78 6 143.2 392.4
9 2 0 2 17.559 35.118 0.169 19.23 6 294.7 1615.9
10 0 0 6 18.345 36.69 0.176 17.47 2 404.8 923.3
11 2 0 -4 20.621 41.242 0.197 13.48 6 330.5 1424.5
12 2 1 1 22.2 44.401 0.211 11.43 12 196.4 853.1
13 2 0 5 22.69 45.38 0.216 10.88 6 84.3 74.8
14 2 1 -2 22.868 45.737 0.217 10.69 12 183.0 692.7
15 1 0 7 23.172 46.343 0.22 10.37 6 369.7 1371.4
16 1 1 6 23.505 47.01 0.223 10.04 12 123.8 297.6
17 3 0 0 25.106 50.211 0.237 8.65 6 110.1 101.4
18 2 1 4 25.404 50.808 0.24 8.42 12 124.9 254.1
19 1 0 -8 26.285 52.57 0.248 7.79 6 74.0 41.3
20 3 0 -3 26.906 53.813 0.253 7.38 6 372.0 988.3
21 3 0 3 26.906 53.813 0.253 7.38 6 181.3 234.9
22 2 1 -5 27.191 54.381 0.255 7.21 12 199.3 554.0
23 2 0 -7 27.614 55.227 0.259 6.96 6 53.1 19.0
24 0 0 9 28.171 56.342 0.264 6.65 2 44.9 4.3
25 2 2 0 29.336 58.672 0.274 6.07 6 437.4 1123.4
26 2 0 8 30.403 60.806 0.283 5.6 6 282.3 432.1
27 3 1 -1 30.839 61.677 0.287 5.43 12 147.4 228.3
28 2 2 3 30.969 61.939 0.288 5.38 12 4.1 0.2
29 3 1 2 31.373 62.747 0.291 5.23 12 51.6 26.9
30 2 1 7 31.618 63.236 0.293 5.14 12 204.2 414.4
31 3 0 -6 31.889 63.779 0.295 5.04 6 116.8 66.6
32 3 0 6 31.889 63.779 0.295 5.04 6 92.6 41.9
33 1 1 9 32.132 64.264 0.297 4.96 12 202.1 392.2
34 1 0 10 32.908 65.816 0.304 4.71 6 136.8 85.4
35 3 1 -4 33.464 66.928 0.308 4.55 12 27.8 6.8
36 2 1 -8 34.211 68.422 0.314 4.34 12 7.7 0.5
37 4 0 1 34.621 69.242 0.318 4.24 6 30.0 3.7
38 3 1 5 34.99 69.979 0.321 4.15 12 209.3 351.6
39 4 0 -2 35.125 70.25 0.322 4.12 6 297.4 352.1
40 2 2 6 35.613 71.227 0.326 4.0 12 303.5 713.4
41 1 0 -11 36.448 72.896 0.332 3.83 6 126.6 59.3
42 2 0 -10 36.581 73.162 0.333 3.8 6 396.2 577.0
43 4 0 4 37.112 74.224 0.337 3.7 6 289.3 299.5
44 3 2 1 38.222 76.443 0.346 3.51 12 174.3 206.1
45 4 0 -5 38.577 77.153 0.349 3.45 6 10.0 0.3
46 3 2 -2 38.707 77.414 0.35 3.43 12 23.1 3.5
47 3 1 -7 38.931 77.861 0.351 3.4 12 184.8 224.6
48 0 0 12 39.011 78.022 0.352 3.39 2 188.6 38.9
49 3 0 -9 39.401 78.802 0.355 3.33 6 247.0 196.7
50 3 0 9 39.401 78.802 0.355 3.33 6 139.4 62.7
51 2 0 11 39.987 79.974 0.359 3.26 6 61.8 12.0
52 2 1 10 40.116 80.233 0.36 3.24 12 59.4 22.1
53 4 1 0 40.399 80.799 0.362 3.21 12 123.7 94.8
54 3 2 4 40.633 81.265 0.364 3.18 12 40.5 10.1
55 3 1 8 41.331 82.661 0.369 3.1 12 66.8 26.8
56 4 1 -3 41.832 83.663 0.373 3.05 12 185.0 202.2
57 4 1 3 41.832 83.663 0.373 3.05 12 214.9 273.0
58 3 2 -5 42.063 84.127 0.375 3.03 12 95.0 53.0
59 4 0 7 42.411 84.821 0.377 3.0 6 45.5 6.0
60 1 1 12 42.489 84.979 0.378 3.0 12 92.8 49.9
61 2 2 9 42.873 85.746 0.38 2.96 12 13.2 1.0
62 2 1 -11 43.45 86.9 0.384 2.92 12 100.2 56.8
63 1 0 13 44.142 88.284 0.389 2.88 6 164.1 74.9
64 4 0 -8 44.779 89.558 0.394 2.84 6 179.6 88.6
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 8.676 17.352 5.92969 5562.2 100.0 100.0 5.6
2 0 0 3 9.054 18.108 5.6839 111.3 2.0 2.0 5.6
3 1 0 2 10.142 20.285 5.07947 266.2 4.8 4.8 5.6
4 1 1 0 14.18 28.359 3.6514 1576.4 28.3 28.1 5.6
5 1 0 4 14.657 29.315 3.53489 360.4 6.5 6.4 5.6
6 2 0 1 16.719 33.439 3.10919 167.5 3.0 3.0 5.7
7 1 1 3 16.927 33.854 3.0721 5111.1 91.9 90.7 5.7
8 1 0 5 17.336 34.673 3.00174 392.4 7.1 7.0 5.7
9 2 0 2 17.559 35.118 2.96485 1615.9 29.1 28.7 5.7
10 0 0 6 18.345 36.69 2.84195 923.3 16.6 16.3 5.7
11 2 0 4 20.621 41.242 2.53973 1424.5 25.6 25.1 5.7
12 2 1 1 22.2 44.401 2.36726 853.1 15.3 15.0 5.7
13 2 0 5 22.69 45.38 2.31878 74.8 1.3 1.3 5.7
14 2 1 2 22.868 45.737 2.30165 692.7 12.5 12.2 5.7
15 1 0 7 23.172 46.343 2.27317 1371.4 24.7 24.0 5.7
16 1 1 6 23.505 47.01 2.24271 297.6 5.4 5.2 5.7
17 3 0 0 25.106 50.211 2.10814 101.4 1.8 1.8 5.8
18 2 1 4 25.404 50.808 2.08498 254.1 4.6 4.4 5.8
19 3 0 3 26.906 53.813 1.97656 1223.2 22.0 21.3 5.8
20 2 1 5 27.191 54.381 1.95744 554.0 10.0 9.6 5.8
21 2 2 0 29.336 58.672 1.8257 1123.4 20.2 19.4 5.8
22 2 0 8 30.403 60.806 1.76744 432.1 7.8 7.4 5.8
23 3 1 1 30.839 61.677 1.74487 228.3 4.1 3.9 5.8
24 2 1 7 31.618 63.236 1.70615 414.4 7.5 7.1 5.9
25 3 0 6 31.889 63.779 1.69316 108.5 1.9 1.9 5.9
26 1 1 9 32.132 64.264 1.68172 392.2 7.1 6.7 5.9
27 1 0 10 32.908 65.816 1.64638 85.4 1.5 1.5 5.9
28 3 1 5 34.99 69.979 1.55984 351.6 6.3 6.0 5.9
29 4 0 2 35.125 70.25 1.5546 352.1 6.3 6.0 5.9
30 2 2 6 35.613 71.227 1.53605 713.4 12.8 12.1 5.9
31 1 0 11 36.448 72.896 1.50559 59.3 1.1 1.0 6.0
32 2 0 10 36.581 73.162 1.50087 577.0 10.4 9.7 6.0
33 4 0 4 37.112 74.224 1.48242 299.5 5.4 5.0 6.0
34 3 2 1 38.222 76.443 1.4457 206.1 3.7 3.4 6.0
35 3 1 7 38.931 77.861 1.42344 224.6 4.0 3.7 6.0
36 3 0 9 39.401 78.802 1.40916 259.3 4.7 4.3 6.0
37 4 1 0 40.399 80.799 1.3801 94.8 1.7 1.6 6.1
38 4 1 3 41.832 83.663 1.34113 475.2 8.5 7.8 6.1
39 2 1 11 43.45 86.9 1.30061 56.8 1.0 0.9 6.1
40 1 0 13 44.142 88.284 1.28434 74.9 1.3 1.2 6.2
41 4 0 8 44.779 89.558 1.26987 88.6 1.6 1.4 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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