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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YAVAPAIITE
1
KFe[SO(4)](2)
Monoclinic C 2/m Z = 2
R =0.032 NR =530
7 .5 .1991
Ref.Str.:
Graeber E.J., Rosenzweig A. (1971)
* Amer. Mineral., 56, 1917-1933
Reserv:
See U(ij) in the original
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 8.152 alpha = 90.0
b = 5.153 beta = 94.9
c = 7.877 gamma = 90.0
Unit cell volume (cub. angs.) = 329.68
Molar volume ( cub.cm/mol.) = 99.29
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 0.67 Fe = 1.00
2 0.0 0.0 0.5 1.67 K = 1.00
3 0.3701 0.0 0.202 0.56 S = 1.00
4 0.2371 0.0 0.0626 1.08 O = 1.00
5 0.3128 0.0 0.3702 1.76 O = 1.00
6 0.4741 0.2325 0.1807 1.22 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 0.0 0.0 0.5
3 3 0.3701 0.0 0.202
4 4 0.2371 0.0 0.0626
5 5 0.3128 0.0 0.3702
6 6 0.4741 0.2325 0.1807
7 3 0.6299 0.0 0.798
8 4 0.7629 0.0 0.9374
9 5 0.6872 0.0 0.6298
10 6 0.5259 0.7675 0.8193
11 6 0.4741 0.7675 0.1807
12 6 0.5259 0.2325 0.8193
13 1 0.5 0.5 0.0
14 2 0.5 0.5 0.5
15 3 0.8701 0.5 0.202
16 4 0.7371 0.5 0.0626
17 5 0.8128 0.5 0.3702
18 6 0.9741 0.2675 0.1807
19 3 0.1299 0.5 0.798
20 4 0.2629 0.5 0.9374
21 5 0.1872 0.5 0.6298
22 6 0.0259 0.7325 0.8193
23 6 0.9741 0.7325 0.1807
24 6 0.0259 0.2675 0.8193
X-ray density (g/cm cub.) = 2.89
MU (1/cm) = 225.105 Mass attenuation coefficient (cm**2/g) = 77.871
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 2.592 6
1.9535 4
1.9535 4
2.0055 6
2.0055 6
2.0055 6
2.0055 6
2 K 3.228 10
2.8272 5
2.8272 5
3.1219 5
3.1219 5
2.86 6
3.1219 5
3.1219 5
2.86 6
2.86 6
2.86 6
3 S 1.98 4
1.4758 4
1.442 5
1.4855 6
1.4855 6
4 O 3.264 9
2.4487 5
2.393 6
2.393 6
2.7754 6
2.7732 4
2.7732 4
2.8237 6
2.7754 6
2.8237 6
5 O 3.264 3
2.4487 4
2.3933 6
2.3933 6
6 O 3.264 7
2.393 4
2.3933 5
2.7569 6
2.3961 6
2.9134 6
2.7754 4
2.8237 4
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 0 0 1 6.544 13.088 0.064 151.01 2 65.4 1190.0
2 1 1 0 11.863 23.725 0.115 44.45 4 26.1 111.6
3 2 0 0 12.724 25.447 0.123 38.36 2 78.8 438.5
4 0 0 2 13.176 26.352 0.127 35.64 2 15.2 15.2
5 1 1 -1 13.323 26.646 0.129 34.81 4 75.1 723.1
6 2 0 -1 13.839 27.677 0.134 32.12 2 54.2 173.6
7 1 1 1 13.861 27.722 0.134 32.01 4 54.9 355.2
8 2 0 1 14.862 29.724 0.143 27.59 2 96.7 474.6
9 1 1 -2 17.45 34.9 0.168 19.5 4 117.1 983.9
10 2 0 -2 17.646 35.292 0.169 19.03 2 8.1 2.3
11 1 1 2 18.291 36.583 0.175 17.59 4 84.5 462.4
12 2 0 2 19.282 38.564 0.185 15.66 2 45.3 59.1
13 0 0 3 19.993 39.987 0.191 14.45 2 39.1 40.7
14 0 2 0 20.314 40.628 0.194 13.94 2 110.5 313.2
15 0 2 1 21.432 42.863 0.204 12.37 4 14.2 9.2
16 3 1 0 21.913 43.826 0.209 11.77 4 105.8 485.0
17 3 1 -1 22.45 44.901 0.213 11.14 4 18.4 13.9
18 2 0 -3 22.99 45.98 0.218 10.56 2 16.5 5.3
19 1 1 -3 23.005 46.009 0.218 10.54 4 46.0 82.0
20 3 1 1 23.476 46.953 0.223 10.07 4 9.8 3.5
21 1 1 3 24.012 48.024 0.227 9.57 4 23.4 19.3
22 2 2 0 24.276 48.552 0.23 9.33 4 10.1 3.5
23 0 2 2 24.538 49.077 0.232 9.11 4 63.4 134.6
24 2 2 -1 24.935 49.869 0.236 8.78 4 46.1 68.7
25 2 0 3 24.975 49.951 0.236 8.75 2 58.4 54.9
26 3 1 -2 24.982 49.965 0.236 8.74 4 42.0 56.9
27 2 2 1 25.571 51.143 0.241 8.29 4 24.7 18.7
28 4 0 0 26.136 52.272 0.246 7.89 2 65.4 62.1
29 4 0 -1 26.454 52.908 0.249 7.68 2 24.9 8.8
30 3 1 2 26.858 53.715 0.253 7.42 4 21.6 12.8
31 0 0 4 27.122 54.243 0.255 7.25 2 47.4 30.0
32 2 2 -2 27.444 54.888 0.258 7.06 4 68.1 120.3
33 4 0 1 27.667 55.334 0.26 6.93 2 33.3 14.2
34 4 0 -2 28.579 57.159 0.267 6.44 2 46.5 25.6
35 2 2 2 28.628 57.257 0.268 6.41 4 65.1 100.0
36 3 1 -3 29.124 58.249 0.272 6.17 4 29.9 20.3
37 0 2 3 29.161 58.321 0.272 6.15 4 33.4 25.3
38 2 0 -4 29.279 58.558 0.273 6.1 2 104.4 122.4
39 1 1 -4 29.435 58.87 0.275 6.03 4 44.3 43.5
40 1 1 4 30.57 61.139 0.284 5.54 4 57.5 67.3
41 4 0 2 30.863 61.725 0.287 5.42 2 105.8 111.7
42 2 2 -3 31.504 63.008 0.292 5.18 4 42.6 34.7
43 2 0 4 31.531 63.062 0.292 5.17 2 12.6 1.5
44 3 1 3 31.659 63.318 0.293 5.12 4 34.6 22.5
45 1 3 0 32.158 64.316 0.298 4.95 4 32.3 19.1
46 4 0 -3 32.28 64.56 0.299 4.91 2 28.9 7.5
47 1 3 -1 32.844 65.688 0.303 4.73 4 51.5 46.2
48 1 3 1 33.113 66.226 0.305 4.65 4 22.8 8.9
49 2 2 3 33.136 66.271 0.306 4.64 4 12.4 2.6
50 4 2 0 34.115 68.23 0.314 4.37 4 7.1 0.8
51 4 2 -1 34.387 68.774 0.316 4.3 4 32.4 16.6
52 3 1 -4 34.534 69.069 0.317 4.26 4 10.6 1.8
53 0 0 5 34.74 69.479 0.319 4.21 2 70.2 38.1
54 0 2 4 34.961 69.922 0.32 4.15 4 51.3 40.3
55 1 3 -2 35.12 70.241 0.322 4.12 4 72.2 79.0
56 5 1 0 35.264 70.527 0.323 4.08 4 58.6 51.6
57 5 1 -1 35.401 70.803 0.324 4.05 4 7.9 0.9
58 4 2 1 35.434 70.868 0.324 4.04 4 19.8 5.8
59 4 0 3 35.467 70.934 0.324 4.04 2 16.5 2.0
60 1 3 2 35.641 71.282 0.326 4.0 4 50.8 37.9
61 4 2 -2 36.233 72.466 0.33 3.87 4 93.7 125.0
62 2 0 -5 36.379 72.758 0.332 3.84 2 41.9 12.4
63 1 1 -5 36.647 73.294 0.334 3.79 4 11.1 1.7
64 5 1 1 36.692 73.385 0.334 3.78 4 51.1 36.4
65 2 2 -4 36.852 73.704 0.335 3.75 4 80.9 90.2
66 5 1 -2 37.098 74.197 0.337 3.7 4 35.5 17.2
67 4 0 -4 37.32 74.64 0.339 3.66 2 39.6 10.6
68 3 1 4 37.633 75.266 0.341 3.61 4 76.6 78.0
69 1 1 5 37.921 75.843 0.344 3.56 4 19.0 4.7
70 3 3 0 38.076 76.151 0.345 3.53 4 83.8 91.2
71 4 2 2 38.273 76.546 0.346 3.5 4 91.9 108.7
72 3 3 -1 38.462 76.924 0.348 3.47 4 20.2 5.2
73 1 3 -3 38.867 77.733 0.351 3.41 4 22.5 6.4
74 2 2 4 38.881 77.762 0.351 3.41 4 32.3 13.1
75 2 0 5 38.92 77.84 0.351 3.4 2 17.9 2.0
76 3 3 1 39.216 78.433 0.353 3.36 4 3.9 0.2
77 4 2 -3 39.566 79.133 0.356 3.31 4 55.3 37.3
78 1 3 3 39.619 79.238 0.356 3.3 4 14.5 2.6
79 5 1 2 39.624 79.248 0.356 3.3 4 34.2 14.2
80 5 1 -3 40.284 80.568 0.361 3.22 4 15.4 2.8
81 3 3 -2 40.362 80.725 0.362 3.21 4 21.0 5.2
82 3 1 -5 41.083 82.166 0.367 3.13 4 33.4 12.8
83 4 0 4 41.333 82.666 0.369 3.1 2 20.9 2.5
84 6 0 0 41.357 82.714 0.369 3.1 2 57.4 18.8
85 6 0 -1 41.364 82.729 0.369 3.1 2 12.6 0.9
86 3 3 2 41.85 83.701 0.373 3.05 4 11.6 1.5
87 0 2 5 41.857 83.713 0.373 3.05 4 25.6 7.4
88 4 2 3 42.544 85.089 0.378 2.99 4 57.2 36.0
89 6 0 1 42.846 85.693 0.38 2.97 2 4.5 0.1
90 6 0 -2 42.868 85.735 0.38 2.96 2 34.9 6.6
91 0 0 6 43.143 86.286 0.382 2.94 2 60.0 19.5
92 2 2 -5 43.413 86.826 0.384 2.92 4 4.9 0.3
93 4 0 -5 43.618 87.236 0.386 2.91 2 11.6 0.7
94 3 3 -3 43.735 87.47 0.386 2.9 4 29.1 9.0
95 0 4 0 43.973 87.946 0.388 2.89 2 108.1 62.1
96 5 1 3 43.99 87.981 0.388 2.88 4 26.8 7.6
97 1 3 -4 44.0 88.0 0.388 2.88 4 28.0 8.3
98 4 2 -4 44.317 88.634 0.391 2.87 4 14.6 2.3
99 2 0 -6 44.449 88.899 0.391 2.86 2 25.1 3.3
100 0 4 1 44.718 89.435 0.393 2.84 4 30.7 9.8
101 3 1 5 44.78 89.561 0.394 2.84 4 43.7 20.0
102 1 1 -6 44.828 89.656 0.394 2.84 4 67.9 48.2
103 5 1 -4 44.9 89.801 0.395 2.83 4 83.4 72.6
104 1 3 4 44.983 89.966 0.395 2.83 4 42.0 18.3
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 0 0 1 6.544 13.088 7.84821 1190.0 100.0 100.0 5.6
2 1 1 0 11.863 23.725 4.35119 111.6 9.4 9.3 5.6
3 2 0 0 12.724 25.447 4.0611 438.5 36.8 36.5 5.6
4 0 0 2 13.176 26.352 3.92411 15.2 1.3 1.3 5.6
5 1 1 -1 13.323 26.646 3.88153 723.1 60.8 60.2 5.6
6 1 1 1 13.861 27.722 3.7337 528.8 44.4 44.0 5.6
7 2 0 1 14.862 29.724 3.48729 474.6 39.9 39.4 5.6
8 1 1 -2 17.45 34.9 2.98276 983.9 82.7 81.4 5.7
9 1 1 2 18.291 36.583 2.84995 462.4 38.9 38.2 5.7
10 2 0 2 19.282 38.564 2.7087 59.1 5.0 4.9 5.7
11 0 0 3 19.993 39.987 2.61607 40.7 3.4 3.4 5.7
12 0 2 0 20.314 40.628 2.5765 313.2 26.3 25.8 5.7
13 3 1 0 21.913 43.826 2.39673 485.0 40.8 39.7 5.7
14 3 1 -1 22.45 44.901 2.34223 13.9 1.2 1.1 5.7
15 1 1 -3 23.005 46.009 2.28877 87.3 7.3 7.1 5.7
16 1 1 3 24.012 48.024 2.19807 19.3 1.6 1.6 5.7
17 0 2 2 24.538 49.077 2.15375 134.6 11.3 11.0 5.7
18 2 2 -1 24.935 49.869 2.12167 68.7 5.8 5.6 5.7
19 3 1 -2 24.982 49.965 2.11787 111.7 9.4 9.1 5.7
20 2 2 1 25.571 51.143 2.07226 18.7 1.6 1.5 5.8
21 4 0 0 26.136 52.272 2.03055 62.1 5.2 5.0 5.8
22 3 1 2 26.858 53.715 1.97988 12.8 1.1 1.0 5.8
23 0 0 4 27.122 54.243 1.96205 30.0 2.5 2.4 5.8
24 2 2 -2 27.444 54.888 1.94076 120.3 10.1 9.7 5.8
25 4 0 1 27.667 55.334 1.92633 14.2 1.2 1.1 5.8
26 4 0 -2 28.579 57.159 1.86978 25.6 2.2 2.1 5.8
27 2 2 2 28.628 57.257 1.86685 100.0 8.4 8.1 5.8
28 3 1 -3 29.124 58.249 1.83778 20.3 1.7 1.6 5.8
29 0 2 3 29.161 58.321 1.83569 25.3 2.1 2.0 5.8
30 2 0 -4 29.279 58.558 1.82892 122.4 10.3 9.8 5.8
31 1 1 -4 29.435 58.87 1.8201 43.5 3.7 3.5 5.8
32 1 1 4 30.57 61.139 1.75872 67.3 5.7 5.4 5.8
33 4 0 2 30.863 61.725 1.74365 111.7 9.4 8.9 5.8
34 2 2 -3 31.504 63.008 1.71169 36.2 3.0 2.9 5.9
35 3 1 3 31.659 63.318 1.70419 22.5 1.9 1.8 5.9
36 1 3 0 32.158 64.316 1.6805 19.1 1.6 1.5 5.9
37 1 3 -1 32.844 65.688 1.64923 46.2 3.9 3.7 5.9
38 4 2 -1 34.387 68.774 1.58374 16.6 1.4 1.3 5.9
39 0 0 5 34.74 69.479 1.56964 38.1 3.2 3.0 5.9
40 0 2 4 34.961 69.922 1.56097 40.3 3.4 3.2 5.9
41 1 3 -2 35.12 70.241 1.55478 79.0 6.6 6.2 5.9
42 5 1 0 35.264 70.527 1.54928 51.6 4.3 4.1 5.9
43 1 3 2 35.641 71.282 1.53502 37.9 3.2 3.0 5.9
44 4 2 -2 36.233 72.466 1.51329 125.0 10.5 9.8 5.9
45 2 0 -5 36.379 72.758 1.50805 12.4 1.0 1.0 6.0
46 5 1 1 36.692 73.385 1.49696 36.4 3.1 2.9 6.0
47 2 2 -4 36.852 73.704 1.49138 90.2 7.6 7.1 6.0
48 5 1 -2 37.098 74.197 1.48289 17.2 1.4 1.3 6.0
49 3 1 4 37.633 75.266 1.46488 78.0 6.6 6.1 6.0
50 3 3 0 38.076 76.151 1.4504 91.2 7.7 7.1 6.0
51 4 2 2 38.273 76.546 1.44405 108.7 9.1 8.5 6.0
52 2 2 4 38.881 77.762 1.42497 19.4 1.6 1.5 6.0
53 4 2 -3 39.566 79.133 1.40424 37.3 3.1 2.9 6.0
54 5 1 2 39.624 79.248 1.40254 16.8 1.4 1.3 6.0
55 3 1 -5 41.083 82.166 1.36112 12.8 1.1 1.0 6.1
56 6 0 0 41.357 82.714 1.3537 21.3 1.8 1.6 6.1
57 4 2 3 42.544 85.089 1.32285 36.0 3.0 2.8 6.1
58 0 0 6 43.143 86.286 1.30804 19.5 1.6 1.5 6.1
59 0 4 0 43.973 87.946 1.28825 78.0 6.6 5.9 6.2
60 3 1 5 44.78 89.561 1.26983 20.0 1.7 1.5 6.2
61 1 1 -6 44.828 89.656 1.26877 48.2 4.0 3.6 6.2
62 5 1 -4 44.9 89.801 1.26716 72.6 6.1 5.5 6.2
63 1 3 4 44.983 89.966 1.26533 18.3 1.5 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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