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
2, analogue
NaFe[SeO(4)](2)
Monoclinic C 2/m Z = 2
R =0.042 NR =767
28 .4 .1906
Ref.Str.:
Giester G. (1993)
* Mineralogy and Petrology, 48, 227-233
Reserv:
See U(ij) in the original. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 8.231 alpha = 90.0
b = 5.425 beta = 92.44
c = 7.176 gamma = 90.0
Unit cell volume (cub. angs.) = 320.14
Molar volume ( cub.cm/mol.) = 96.42
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 Fe = 1.00
2 0.0 0.0 0.5 0.0 Na = 1.00
3 0.3652 0.0 0.2241 0.0 Se = 1.00
4 0.2362 0.0 0.0435 0.0 O = 1.00
5 0.2862 0.0 0.4246 0.0 O = 1.00
6 0.4822 0.2463 0.2048 0.0 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 0.3652 0.0 0.2241
4 4 0.2362 0.0 0.0435
5 5 0.2862 0.0 0.4246
6 6 0.4822 0.2463 0.2048
7 3 0.6348 0.0 0.7759
8 4 0.7638 0.0 0.9565
9 5 0.7138 0.0 0.5754
10 6 0.5178 0.7537 0.7952
11 6 0.4822 0.7537 0.2048
12 6 0.5178 0.2463 0.7952
13 1 0.5 0.5 0.0
14 2 0.5 0.5 0.5
15 3 0.8652 0.5 0.2241
16 4 0.7362 0.5 0.0435
17 5 0.7862 0.5 0.4246
18 6 0.9822 0.2537 0.2048
19 3 0.1348 0.5 0.7759
20 4 0.2638 0.5 0.9565
21 5 0.2138 0.5 0.5754
22 6 0.0178 0.7463 0.7952
23 6 0.9822 0.7463 0.2048
24 6 0.0178 0.2537 0.7952
X-ray density (g/cm cub.) = 3.78
MU (1/cm) = 294.57 Mass attenuation coefficient (cm**2/g) = 77.875
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 2.592 6
1.9559 4
1.9559 4
2.0233 6
2.0233 6
2.0233 6
2.0233 6
2 Na 2.808 6
2.4394 5
2.4394 5
2.5252 6
2.5252 6
2.5252 6
2.5252 6
3 Se 2.46 4
1.6401 4
1.6039 5
1.6563 6
1.6563 6
4 O 3.264 9
2.7482 5
2.6506 6
2.6506 6
2.7948 6
2.7948 4
2.7948 4
2.8334 6
2.7948 6
2.8334 6
5 O 3.264 7
2.7482 4
2.6632 6
2.6632 6
3.2105 6
2.9898 5
2.9898 5
3.2105 6
6 O 3.264 8
2.6506 4
2.6632 5
2.7526 6
2.6724 6
2.9662 6
2.7948 4
3.2105 5
2.8334 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 7.167 14.334 0.07 125.54 2 69.4 1180.1
2 1 1 0 11.392 22.784 0.11 48.37 4 21.6 88.1
3 2 0 0 12.564 25.129 0.122 39.4 2 51.5 203.7
4 1 1 -1 13.364 26.728 0.129 34.59 4 129.7 2271.7
5 1 1 1 13.655 27.311 0.132 33.04 4 87.3 983.1
6 2 0 -1 14.248 28.496 0.138 30.19 2 97.6 561.2
7 0 0 2 14.449 28.898 0.139 29.3 2 56.3 181.0
8 2 0 1 14.794 29.587 0.143 27.86 2 165.0 1479.3
9 1 1 -2 18.336 36.672 0.176 17.49 4 149.2 1520.2
10 1 1 2 18.775 37.549 0.18 16.61 4 107.9 754.4
11 2 0 -2 18.903 37.807 0.181 16.36 2 30.3 29.4
12 0 2 0 19.254 38.508 0.184 15.71 2 168.8 873.5
13 2 0 2 19.751 39.503 0.189 14.84 2 30.6 27.1
14 0 2 1 20.644 41.289 0.197 13.45 4 30.0 47.3
15 3 1 0 21.444 42.888 0.204 12.35 4 152.0 1113.8
16 0 0 3 21.98 43.959 0.209 11.69 2 48.0 52.6
17 3 1 -1 22.444 44.888 0.213 11.15 4 65.2 184.9
18 3 1 1 23.002 46.003 0.218 10.55 4 26.5 28.8
19 2 2 0 23.269 46.538 0.221 10.28 4 38.9 60.7
20 2 2 -1 24.298 48.595 0.23 9.31 4 89.4 290.3
21 0 2 2 24.426 48.852 0.231 9.2 4 20.1 14.5
22 2 2 1 24.649 49.298 0.233 9.02 4 100.8 357.8
23 1 1 -3 24.777 49.554 0.234 8.91 4 22.8 18.1
24 2 0 -3 25.139 50.279 0.237 8.62 2 76.6 98.7
25 1 1 3 25.295 50.59 0.239 8.5 4 89.6 266.4
26 3 1 -2 25.768 51.536 0.243 8.15 4 1.8 0.1
27 4 0 0 25.79 51.58 0.243 8.13 2 20.7 6.8
28 2 0 3 26.157 52.315 0.246 7.88 2 99.4 151.9
29 4 0 -1 26.582 53.163 0.25 7.59 2 35.6 18.8
30 3 1 2 26.769 53.537 0.252 7.47 4 43.2 54.5
31 4 0 1 27.238 54.476 0.256 7.18 2 8.8 1.1
32 2 2 -2 27.534 55.068 0.258 7.01 4 49.3 66.5
33 2 2 2 28.175 56.35 0.264 6.65 4 85.6 190.4
34 4 0 -2 29.488 58.976 0.275 6.0 2 116.7 159.4
35 0 2 3 29.922 59.844 0.279 5.81 4 11.1 2.8
36 0 0 4 29.936 59.873 0.279 5.8 2 142.8 230.8
37 1 3 0 30.428 60.855 0.283 5.59 4 14.3 4.5
38 4 0 2 30.709 61.418 0.285 5.48 2 144.4 223.1
39 3 1 -3 30.875 61.751 0.287 5.42 4 93.3 183.9
40 1 3 -1 31.365 62.729 0.291 5.23 4 96.9 191.6
41 1 3 1 31.513 63.027 0.292 5.18 4 66.1 88.2
42 1 1 -4 32.167 64.333 0.298 4.95 4 43.4 36.4
43 3 1 3 32.212 64.423 0.298 4.93 4 50.8 49.8
44 2 0 -4 32.4 64.801 0.3 4.87 2 120.9 139.0
45 2 2 -3 32.533 65.066 0.301 4.83 4 112.0 236.6
46 1 1 4 32.751 65.503 0.302 4.76 4 42.5 33.5
47 4 2 0 33.087 66.175 0.305 4.66 4 46.9 40.0
48 2 2 3 33.403 66.806 0.308 4.57 4 31.7 17.9
49 2 0 4 33.56 67.121 0.309 4.52 2 22.9 4.6
50 4 2 -1 33.769 67.539 0.311 4.46 4 42.1 30.9
51 4 0 -3 34.173 68.347 0.314 4.35 2 45.8 17.8
52 1 3 -2 34.231 68.462 0.314 4.34 4 118.0 235.8
53 4 2 1 34.34 68.68 0.315 4.31 4 36.4 22.3
54 1 3 2 34.515 69.03 0.317 4.26 4 82.7 113.9
55 5 1 0 34.631 69.261 0.318 4.24 4 79.3 103.9
56 5 1 -1 35.228 70.456 0.322 4.09 4 28.2 12.7
57 4 0 3 35.864 71.728 0.327 3.95 2 50.4 19.6
58 5 1 1 35.928 71.855 0.328 3.93 4 115.2 203.7
59 4 2 -2 36.334 72.668 0.331 3.85 4 167.9 423.5
60 3 3 0 36.339 72.679 0.331 3.85 4 125.6 236.8
61 0 2 4 36.737 73.474 0.334 3.77 4 104.6 161.0
62 3 3 -1 37.063 74.126 0.337 3.71 4 59.0 50.4
63 3 1 -4 37.396 74.791 0.339 3.65 4 64.6 59.4
64 4 2 2 37.437 74.874 0.34 3.64 4 161.6 370.9
65 3 3 1 37.475 74.95 0.34 3.63 4 20.6 6.0
66 5 1 -2 37.682 75.363 0.342 3.6 4 19.7 5.5
67 0 0 5 38.594 77.188 0.349 3.45 2 122.1 100.4
68 1 3 -3 38.828 77.656 0.35 3.41 4 11.1 1.7
69 2 2 -4 38.989 77.978 0.352 3.39 4 75.0 74.4
70 3 1 4 39.03 78.061 0.352 3.39 4 126.5 211.4
71 5 1 2 39.042 78.084 0.352 3.38 4 25.5 8.6
72 1 3 3 39.234 78.468 0.354 3.36 4 78.6 80.9
73 3 3 -2 39.609 79.218 0.356 3.31 4 7.7 0.8
74 2 2 4 40.068 80.136 0.36 3.25 4 33.7 14.4
75 4 0 -4 40.387 80.774 0.362 3.21 2 27.2 4.6
76 3 3 2 40.416 80.831 0.362 3.2 4 41.5 21.6
77 1 1 -5 40.533 81.067 0.363 3.19 4 40.3 20.2
78 4 2 -3 40.643 81.286 0.364 3.18 4 63.1 49.5
79 2 0 -5 40.68 81.36 0.364 3.17 2 36.3 8.2
80 6 0 0 40.739 81.477 0.365 3.17 2 78.9 38.5
81 1 1 5 41.202 82.405 0.368 3.12 4 91.3 101.4
82 6 0 -1 41.238 82.476 0.368 3.11 2 78.0 36.9
83 0 4 0 41.262 82.525 0.369 3.11 2 178.6 193.7
84 5 1 -3 41.883 83.765 0.373 3.05 4 85.1 86.3
85 2 0 5 42.015 84.03 0.374 3.04 2 84.1 41.9
86 6 0 1 42.038 84.076 0.374 3.03 2 38.4 8.7
87 0 4 1 42.16 84.32 0.375 3.02 4 39.2 18.1
88 4 2 3 42.244 84.488 0.376 3.02 4 98.8 114.9
89 4 0 4 42.522 85.045 0.378 2.99 2 4.3 0.1
90 6 0 -2 43.526 87.053 0.385 2.92 2 13.6 1.1
91 5 1 3 43.875 87.749 0.387 2.89 4 73.2 60.6
92 3 3 -3 43.901 87.802 0.388 2.89 4 78.8 70.0
93 2 4 0 43.984 87.968 0.388 2.89 4 30.1 10.2
94 2 4 -1 44.744 89.488 0.393 2.84 4 67.3 50.2
95 0 4 2 44.84 89.681 0.394 2.84 4 41.5 19.1
96 0 2 5 44.877 89.755 0.394 2.83 4 63.5 44.6
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 0 0 1 7.167 14.334 7.16949 1180.1 52.0 52.4 5.6
2 1 1 0 11.392 22.784 4.5284 88.1 3.9 3.9 5.6
3 2 0 0 12.564 25.129 4.11177 203.7 9.0 9.0 5.6
4 1 1 -1 13.364 26.728 3.86982 2271.7 100.0 100.0 5.6
5 1 1 1 13.655 27.311 3.78875 983.1 43.3 43.3 5.6
6 2 0 -1 14.248 28.496 3.63421 561.2 24.7 24.7 5.6
7 0 0 2 14.449 28.898 3.58475 181.0 8.0 8.0 5.6
8 2 0 1 14.794 29.587 3.50303 1479.3 65.1 65.0 5.6
9 1 1 -2 18.336 36.672 2.8433 1520.2 66.9 66.4 5.7
10 1 1 2 18.775 37.549 2.77915 754.4 33.2 32.9 5.7
11 2 0 -2 18.903 37.807 2.76089 29.4 1.3 1.3 5.7
12 0 2 0 19.254 38.508 2.7125 873.5 38.5 38.1 5.7
13 2 0 2 19.751 39.503 2.6468 27.1 1.2 1.2 5.7
14 0 2 1 20.644 41.289 2.537 47.3 2.1 2.1 5.7
15 3 1 0 21.444 42.888 2.44659 1113.8 49.0 48.3 5.7
16 0 0 3 21.98 43.959 2.38983 52.6 2.3 2.3 5.7
17 3 1 -1 22.444 44.888 2.34285 184.9 8.1 8.0 5.7
18 3 1 1 23.002 46.003 2.28905 28.8 1.3 1.2 5.7
19 2 2 0 23.269 46.538 2.2642 60.7 2.7 2.6 5.7
20 2 2 -1 24.298 48.595 2.17377 290.3 12.8 12.5 5.7
21 2 2 1 24.649 49.298 2.1447 357.8 15.8 15.4 5.7
22 2 0 -3 25.139 50.279 2.1055 98.7 4.3 4.2 5.8
23 1 1 3 25.295 50.59 2.0934 266.4 11.7 11.5 5.8
24 2 0 3 26.157 52.315 2.029 151.9 6.7 6.5 5.8
25 3 1 2 26.769 53.537 1.98597 54.5 2.4 2.3 5.8
26 2 2 -2 27.534 55.068 1.93491 66.5 2.9 2.8 5.8
27 2 2 2 28.175 56.35 1.89437 190.4 8.4 8.1 5.8
28 4 0 -2 29.488 58.976 1.81711 159.4 7.0 6.8 5.8
29 0 0 4 29.936 59.873 1.79237 233.7 10.3 9.9 5.8
30 4 0 2 30.709 61.418 1.75152 223.1 9.8 9.5 5.8
31 3 1 -3 30.875 61.751 1.74301 183.9 8.1 7.8 5.8
32 1 3 -1 31.365 62.729 1.71852 191.6 8.4 8.1 5.9
33 1 3 1 31.513 63.027 1.71124 88.2 3.9 3.7 5.9
34 1 1 -4 32.167 64.333 1.68011 36.4 1.6 1.5 5.9
35 3 1 3 32.212 64.423 1.67801 49.8 2.2 2.1 5.9
36 2 0 -4 32.4 64.801 1.66929 139.0 6.1 5.9 5.9
37 2 2 -3 32.533 65.066 1.66323 236.6 10.4 10.0 5.9
38 1 1 4 32.751 65.503 1.65336 33.5 1.5 1.4 5.9
39 4 2 0 33.087 66.175 1.63845 40.0 1.8 1.7 5.9
40 4 2 -1 33.769 67.539 1.60917 30.9 1.4 1.3 5.9
41 1 3 -2 34.231 68.462 1.59007 235.8 10.4 9.9 5.9
42 1 3 2 34.515 69.03 1.57858 113.9 5.0 4.8 5.9
43 5 1 0 34.631 69.261 1.57396 103.9 4.6 4.3 5.9
44 5 1 1 35.928 71.855 1.5244 203.7 9.0 8.5 5.9
45 4 2 -2 36.334 72.668 1.50967 660.3 29.1 27.4 6.0
46 0 2 4 36.737 73.474 1.49539 161.0 7.1 6.7 6.0
47 3 3 -1 37.063 74.126 1.48411 50.4 2.2 2.1 6.0
48 3 1 -4 37.396 74.791 1.47281 59.4 2.6 2.5 6.0
49 4 2 2 37.437 74.874 1.47142 370.9 16.3 15.3 6.0
50 0 0 5 38.594 77.188 1.4339 100.4 4.4 4.1 6.0
51 2 2 -4 38.989 77.978 1.42165 74.4 3.3 3.1 6.0
52 3 1 4 39.03 78.061 1.42038 220.0 9.7 9.0 6.0
53 1 3 3 39.234 78.468 1.41419 80.9 3.6 3.3 6.0
54 3 3 2 40.416 80.831 1.37964 26.2 1.2 1.1 6.1
55 4 2 -3 40.643 81.286 1.37326 49.5 2.2 2.0 6.1
56 6 0 0 40.739 81.477 1.37059 38.5 1.7 1.6 6.1
57 1 1 5 41.202 82.405 1.35787 101.4 4.5 4.1 6.1
58 0 4 0 41.262 82.525 1.35625 230.6 10.2 9.4 6.1
59 5 1 -3 41.883 83.765 1.3398 86.3 3.8 3.5 6.1
60 2 0 5 42.015 84.03 1.33636 50.6 2.2 2.1 6.1
61 4 2 3 42.244 84.488 1.33046 114.9 5.1 4.7 6.1
62 3 3 -3 43.901 87.802 1.28994 130.6 5.7 5.2 6.2
63 2 4 -1 44.744 89.488 1.27065 50.2 2.2 2.0 6.2
64 0 2 5 44.877 89.755 1.26767 44.6 2.0 1.8 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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