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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DOWNEYITE
2, syn, at 139'K
SeO(2)
Tetragonal P 4(2)/mbc Z = 8
P4(2)/mbc
27 .7 .15
Ref.Str.:
Stahl K., Legros J.P., Galy J. (1992)
* Z. Kristallogr., 202, 99-107
L: $Se1 O2$
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 8.3218 alpha = 90.0
b = 8.3218 beta = 90.0
c = 5.0541 gamma = 90.0
Unit cell volume (cub. angs.) = 350.01
Molar volume ( cub.cm/mol.) = 26.35
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.134 0.2093 0.0 0.45 Se = 1.00
2 0.1375 0.3625 0.25 0.74 O = 1.00
3 0.9421 0.1736 0.0 0.9 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.134 0.2093 0.0
2 2 0.1375 0.3625 0.25
3 3 0.9421 0.1736 0.0
4 1 0.7907 0.134 0.5
5 1 0.866 0.7907 0.0
6 1 0.2093 0.866 0.5
7 2 0.6375 0.1375 0.75
8 2 0.8625 0.6375 0.25
9 2 0.3625 0.8625 0.75
10 3 0.8264 0.9421 0.5
11 3 0.0579 0.8264 0.0
12 3 0.1736 0.0579 0.5
13 1 0.366 0.7093 0.0
14 2 0.3625 0.8625 0.25
15 3 0.5579 0.6736 0.0
16 1 0.7093 0.634 0.5
17 1 0.634 0.2907 0.0
18 1 0.2907 0.366 0.5
19 2 0.8625 0.6375 0.75
20 2 0.6375 0.1375 0.25
21 2 0.1375 0.3625 0.75
22 3 0.6736 0.4421 0.5
23 3 0.4421 0.3264 0.0
24 3 0.3264 0.5579 0.5
X-ray density (g/cm cub.) = 4.21
MU (1/cm) = 287.787 Mass attenuation coefficient (cm**2/g) = 68.358
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Se 2.46 3
1.7951 2
1.624 3
1.7951 2
2 O 3.264 7
2.5908 3
3.2369 2
2.8481 3
2.5271 2
2.5271 2
2.8481 3
2.5908 3
3 O 3.264 5
2.5908 2
2.8481 2
3.0454 3
2.8481 2
2.5908 2
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 1 0 7.522 15.043 0.085 113.77 4 42.5 672.3
2 2 0 0 10.668 21.337 0.12 55.45 4 120.1 2609.9
3 2 1 0 11.945 23.89 0.134 43.81 8 100.9 2914.5
4 2 0 1 13.874 27.748 0.156 31.95 8 117.5 2881.1
5 2 1 1 14.894 29.788 0.167 27.46 16 122.9 5413.8
6 2 2 0 15.177 30.354 0.17 26.37 4 1.7 0.3
7 3 1 0 17.02 34.04 0.19 20.59 8 60.8 496.2
8 0 0 2 17.747 35.494 0.198 18.79 2 205.5 1296.0
9 3 1 1 19.269 38.538 0.214 15.68 16 49.4 499.1
10 1 1 2 19.374 38.748 0.215 15.49 8 69.2 484.7
11 3 2 0 19.496 38.991 0.217 15.28 8 61.0 371.7
12 2 0 2 20.893 41.786 0.231 13.1 8 85.8 630.0
13 3 2 1 21.524 43.048 0.238 12.25 16 53.7 461.4
14 2 1 2 21.62 43.239 0.239 12.13 16 22.4 79.4
15 4 0 0 21.731 43.462 0.24 11.99 4 84.2 277.5
16 4 1 0 22.435 44.871 0.248 11.16 8 8.3 5.1
17 3 3 0 23.123 46.246 0.255 10.42 4 62.4 132.7
18 4 0 1 23.602 47.205 0.26 9.95 8 129.9 1096.9
19 2 2 2 23.692 47.383 0.261 9.86 8 2.1 0.3
20 4 1 1 24.264 48.529 0.267 9.34 16 87.2 929.0
21 4 2 0 24.453 48.906 0.269 9.18 8 71.6 307.5
22 3 1 2 24.999 49.997 0.274 8.73 16 91.1 945.8
23 4 2 1 26.175 52.35 0.286 7.86 16 83.2 711.1
24 3 2 2 26.871 53.742 0.293 7.41 16 90.7 795.3
25 4 3 0 27.568 55.137 0.3 6.99 8 40.6 75.3
26 5 1 0 28.163 56.325 0.306 6.66 8 59.2 152.5
27 4 0 2 28.658 57.316 0.311 6.4 8 13.4 7.6
28 4 3 1 29.16 58.321 0.316 6.15 16 14.1 15.9
29 4 1 2 29.237 58.475 0.317 6.12 16 24.7 48.6
30 2 0 3 29.556 59.112 0.32 5.97 8 82.0 262.0
31 5 1 1 29.734 59.468 0.322 5.89 16 73.6 416.8
32 3 3 2 29.81 59.619 0.323 5.86 8 101.9 397.0
33 5 2 0 29.898 59.796 0.324 5.82 8 51.2 99.6
34 2 1 3 30.125 60.25 0.326 5.72 16 97.2 706.0
35 4 2 2 30.935 61.87 0.334 5.39 16 56.0 220.8
36 5 2 1 31.415 62.831 0.338 5.21 16 15.6 16.5
37 4 4 0 31.575 63.149 0.34 5.15 4 58.5 57.7
38 5 3 0 32.665 65.33 0.35 4.79 8 36.7 42.1
39 3 1 3 32.88 65.761 0.352 4.72 16 34.5 73.4
40 4 3 2 33.653 67.307 0.36 4.49 16 46.3 126.0
41 6 0 0 33.736 67.472 0.36 4.47 4 39.1 22.3
42 5 3 1 34.113 68.226 0.364 4.37 16 85.4 416.4
43 5 1 2 34.184 68.367 0.365 4.35 16 39.9 90.6
44 6 1 0 34.266 68.531 0.365 4.33 8 151.9 652.5
45 3 2 3 34.476 68.953 0.367 4.27 16 40.8 92.9
46 6 0 1 35.163 70.326 0.374 4.11 8 10.0 2.7
47 6 1 1 35.683 71.365 0.379 3.99 16 22.0 25.1
48 5 2 2 35.752 71.503 0.379 3.97 16 89.7 417.5
49 6 2 0 35.832 71.664 0.38 3.96 8 11.1 3.2
50 4 0 3 36.039 72.077 0.382 3.91 8 106.8 291.1
51 5 4 0 36.348 72.695 0.385 3.85 8 55.9 78.5
52 4 1 3 36.553 73.106 0.387 3.81 16 69.4 239.3
53 6 2 1 37.223 74.447 0.393 3.68 16 25.8 31.9
54 4 4 2 37.291 74.583 0.393 3.67 8 95.4 218.1
55 0 0 4 37.563 75.125 0.396 3.62 2 189.7 212.5
56 5 4 1 37.732 75.464 0.397 3.59 16 67.4 212.7
57 4 2 3 38.081 76.161 0.4 3.53 16 67.8 212.1
58 5 3 2 38.305 76.61 0.402 3.49 16 19.4 17.1
59 6 3 0 38.384 76.767 0.403 3.48 8 0.8 0.0
60 1 1 4 38.574 77.148 0.405 3.45 8 24.2 13.2
61 6 0 2 39.31 78.621 0.411 3.35 8 15.5 5.2
62 2 0 4 39.577 79.154 0.414 3.31 8 71.1 109.4
63 6 3 1 39.744 79.487 0.415 3.29 16 87.5 328.4
64 6 1 2 39.81 79.62 0.416 3.28 16 109.3 511.2
65 2 1 4 40.076 80.152 0.418 3.25 16 54.3 124.8
66 4 3 3 40.585 81.169 0.422 3.18 16 13.7 7.9
67 5 5 0 40.883 81.765 0.425 3.15 4 70.2 50.8
68 7 1 0 40.883 81.765 0.425 3.15 8 43.2 38.5
69 5 1 3 41.081 82.162 0.427 3.13 16 59.7 145.7
70 6 2 2 41.301 82.602 0.428 3.11 16 8.1 2.7
71 2 2 4 41.565 83.13 0.431 3.08 8 5.8 0.7
72 5 4 2 41.795 83.591 0.433 3.06 16 62.7 157.2
73 6 4 0 41.872 83.744 0.433 3.05 8 8.7 1.5
74 7 1 1 42.223 84.446 0.436 3.02 16 54.5 117.2
75 7 2 0 42.366 84.731 0.437 3.01 8 21.1 8.8
76 3 1 4 42.552 85.104 0.439 2.99 16 41.2 66.3
77 5 2 3 42.563 85.126 0.439 2.99 16 12.5 6.1
78 6 4 1 43.208 86.416 0.444 2.94 16 10.0 3.8
79 7 2 1 43.7 87.4 0.448 2.9 16 8.0 2.4
80 6 3 2 43.765 87.531 0.449 2.9 16 18.3 12.7
81 3 2 4 44.027 88.055 0.451 2.88 16 49.2 91.0
82 7 3 0 44.824 89.648 0.458 2.84 8 33.1 20.3
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 1 0 7.522 15.043 5.8844 672.3 12.4 12.5 5.6
2 2 0 0 10.668 21.337 4.1609 2609.9 48.2 48.5 5.6
3 2 1 0 11.945 23.89 3.72162 2914.5 53.8 54.1 5.6
4 2 0 1 13.874 27.748 3.21233 2881.1 53.2 53.3 5.6
5 2 1 1 14.894 29.788 2.99681 5413.8 100.0 100.0 5.6
6 3 1 0 17.02 34.04 2.63158 496.2 9.2 9.1 5.7
7 0 0 2 17.747 35.494 2.52705 1296.0 23.9 23.8 5.7
8 3 1 1 19.269 38.538 2.33413 499.1 9.2 9.1 5.7
9 1 1 2 19.374 38.748 2.32199 484.7 9.0 8.9 5.7
10 3 2 0 19.496 38.991 2.30805 371.7 6.9 6.8 5.7
11 2 0 2 20.893 41.786 2.15991 630.0 11.6 11.5 5.7
12 3 2 1 21.524 43.048 2.09949 461.4 8.5 8.4 5.7
13 2 1 2 21.62 43.239 2.09064 79.4 1.5 1.4 5.7
14 4 0 0 21.731 43.462 2.08045 277.5 5.1 5.1 5.7
15 3 3 0 23.123 46.246 1.96147 132.7 2.5 2.4 5.7
16 4 0 1 23.602 47.205 1.92383 1096.9 20.3 19.9 5.7
17 4 1 1 24.264 48.529 1.8744 929.0 17.2 16.8 5.7
18 4 2 0 24.453 48.906 1.86081 307.5 5.7 5.6 5.7
19 3 1 2 24.999 49.997 1.82273 945.8 17.5 17.1 5.7
20 4 2 1 26.175 52.35 1.74622 711.1 13.1 12.8 5.8
21 3 2 2 26.871 53.742 1.70421 795.3 14.7 14.3 5.8
22 4 3 0 27.568 55.137 1.66436 75.3 1.4 1.4 5.8
23 5 1 0 28.163 56.325 1.63204 152.5 2.8 2.7 5.8
24 2 0 3 29.556 59.112 1.56156 262.0 4.8 4.7 5.8
25 5 1 1 29.734 59.468 1.55307 416.8 7.7 7.4 5.8
26 3 3 2 29.81 59.619 1.54948 397.0 7.3 7.1 5.8
27 5 2 0 29.898 59.796 1.54532 99.6 1.8 1.8 5.8
28 2 1 3 30.125 60.25 1.53477 706.0 13.0 12.6 5.8
29 4 2 2 30.935 61.87 1.4984 220.8 4.1 3.9 5.8
30 4 4 0 31.575 63.149 1.4711 57.7 1.1 1.0 5.9
31 3 1 3 32.88 65.761 1.41886 73.4 1.4 1.3 5.9
32 4 3 2 33.653 67.307 1.38997 126.0 2.3 2.2 5.9
33 5 3 1 34.113 68.226 1.37347 416.4 7.7 7.3 5.9
34 5 1 2 34.184 68.367 1.37098 90.6 1.7 1.6 5.9
35 6 1 0 34.266 68.531 1.3681 652.5 12.1 11.5 5.9
36 3 2 3 34.476 68.953 1.36076 92.9 1.7 1.6 5.9
37 5 2 2 35.752 71.503 1.31836 417.5 7.7 7.3 5.9
38 4 0 3 36.039 72.077 1.30926 291.1 5.4 5.1 5.9
39 5 4 0 36.348 72.695 1.29965 78.5 1.5 1.4 6.0
40 4 1 3 36.553 73.106 1.29335 239.3 4.4 4.2 6.0
41 4 4 2 37.291 74.583 1.27136 218.1 4.0 3.8 6.0
42 0 0 4 37.563 75.125 1.26353 212.5 3.9 3.7 6.0
43 5 4 1 37.732 75.464 1.2587 212.7 3.9 3.7 6.0
44 4 2 3 38.081 76.161 1.24889 212.1 3.9 3.7 6.0
45 2 0 4 39.577 79.154 1.20901 109.4 2.0 1.9 6.0
46 6 3 1 39.744 79.487 1.20478 328.4 6.1 5.7 6.0
47 6 1 2 39.81 79.62 1.2031 511.2 9.4 8.8 6.0
48 2 1 4 40.076 80.152 1.19645 124.8 2.3 2.1 6.0
49 5 5 0 40.883 81.765 1.17688 89.2 1.6 1.5 6.1
50 5 1 3 41.081 82.162 1.1722 145.7 2.7 2.5 6.1
51 5 4 2 41.795 83.591 1.15576 157.2 2.9 2.7 6.1
52 7 1 1 42.223 84.446 1.14622 117.2 2.2 2.0 6.1
53 3 1 4 42.552 85.104 1.13904 72.3 1.3 1.2 6.1
54 3 2 4 44.027 88.055 1.10832 91.0 1.7 1.5 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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