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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SHCHERBINAITE
4, syn, f-shcherbinaite
V(2)O(5)
Orthorhombic * Pmmn Z = 2
*Pmmn
25 .8 .10
Ref.Str.:
Shklover V., Haibach T., Ried F. et al. (1996)
* J. Solid State Chem., 123, 317-323
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 11.544 alpha = 90.0
b = 3.571 beta = 90.0
c = 4.383 gamma = 90.0
Unit cell volume (cub. angs.) = 180.68
Molar volume ( cub.cm/mol.) = 54.42
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.6012 0.25 0.1086 0.0 V = 1.00
2 0.4319 0.25 0.9972 0.0 O = 1.00
3 0.6045 0.25 0.4697 0.0 O = 1.00
4 0.75 0.25 0.0008 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.6012 0.25 0.1086
2 2 0.4319 0.25 0.9972
3 3 0.6045 0.25 0.4697
4 4 0.75 0.25 0.0008
5 1 0.8988 0.25 0.1086
6 2 0.0681 0.25 0.9972
7 3 0.8955 0.25 0.4697
8 1 0.1012 0.75 0.8914
9 2 0.9319 0.75 0.0028
10 3 0.1045 0.75 0.5303
11 4 0.25 0.75 0.9992
12 1 0.3988 0.75 0.8914
13 2 0.5681 0.75 0.0028
14 3 0.3955 0.75 0.5303
X-ray density (g/cm cub.) = 3.34
MU (1/cm) = 453.092 Mass attenuation coefficient (cm**2/g) = 135.578
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 V 2.496 5
2.0148 2
1.5832 3
1.7812 4
1.884 2
1.884 2
2 O 3.264 10
2.8738 3
3.0521 3
2.7564 4
2.7564 4
2.3792 2
2.3792 2
2.9706 3
2.7482 3
2.9706 3
2.7482 3
3 O 3.264 10
3.0521 2
2.8738 2
2.8705 4
2.6542 4
2.9706 2
2.7482 2
2.9706 2
2.7482 2
3.0132 3
3.0132 3
4 O 3.264 8
2.6542 3
2.8705 3
2.6542 3
2.8705 3
2.7564 2
2.7564 2
2.7564 2
2.7564 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 2 0 0 7.669 15.338 0.087 109.35 2 33.1 733.0
2 0 0 1 10.122 20.244 0.114 61.84 2 67.9 1744.6
3 1 0 1 10.835 21.67 0.122 53.7 4 28.9 550.8
4 2 0 1 12.748 25.497 0.143 38.21 4 12.7 75.0
5 1 1 0 13.049 26.099 0.147 36.37 4 57.6 1480.2
6 3 0 1 15.449 30.897 0.173 25.39 4 43.0 575.9
7 4 0 0 15.48 30.96 0.173 25.28 2 65.8 671.4
8 0 1 1 16.155 32.31 0.181 23.06 4 44.6 561.1
9 1 1 1 16.626 33.252 0.186 21.66 8 17.2 157.2
10 3 1 0 17.114 34.228 0.191 20.34 4 47.3 557.1
11 2 1 1 17.974 35.948 0.2 18.28 8 12.4 69.1
12 4 0 1 18.637 37.273 0.207 16.88 4 13.0 35.1
13 3 1 1 20.045 40.09 0.222 14.36 8 5.2 9.6
14 0 0 2 20.578 41.156 0.228 13.55 2 63.0 329.3
15 1 0 2 20.963 41.926 0.232 13.0 4 30.9 152.5
16 2 0 2 22.084 44.168 0.244 11.56 4 11.4 18.3
17 5 0 1 22.153 44.306 0.245 11.48 4 1.6 0.4
18 4 1 1 22.678 45.356 0.25 10.89 8 34.0 307.8
19 5 1 0 23.409 46.817 0.258 10.14 4 11.4 16.2
20 6 0 0 23.6 47.201 0.26 9.95 2 84.0 430.1
21 3 0 2 23.859 47.718 0.263 9.71 4 47.9 273.0
22 0 1 2 24.355 48.711 0.268 9.26 4 49.2 274.7
23 1 1 2 24.693 49.386 0.271 8.98 8 18.8 78.0
24 0 2 0 25.557 51.114 0.28 8.3 2 100.9 517.9
25 2 1 2 25.687 51.373 0.281 8.21 8 14.2 40.3
26 5 1 1 25.748 51.497 0.282 8.16 8 5.3 5.6
27 6 0 1 25.927 51.854 0.284 8.04 4 45.6 204.9
28 4 0 2 26.189 52.378 0.286 7.85 4 17.3 28.7
29 2 2 0 26.845 53.69 0.293 7.42 4 23.3 49.5
30 3 1 2 27.285 54.569 0.298 7.15 8 0.6 0.1
31 0 2 1 27.764 55.528 0.302 6.88 4 51.1 219.9
32 1 2 1 28.072 56.145 0.305 6.71 8 22.5 83.1
33 2 2 1 28.984 57.969 0.315 6.24 8 10.8 17.8
34 5 0 2 28.987 57.974 0.315 6.24 4 0.7 0.0
35 6 1 1 29.179 58.358 0.316 6.14 8 28.3 120.5
36 4 1 2 29.421 58.843 0.319 6.03 8 38.0 213.7
37 7 0 1 29.937 59.874 0.324 5.8 4 35.2 87.9
38 3 2 1 30.466 60.931 0.329 5.58 8 34.1 159.0
39 4 2 0 30.484 60.968 0.329 5.57 4 51.1 178.3
40 7 1 0 30.963 61.926 0.334 5.38 4 74.7 368.2
41 0 0 3 31.818 63.637 0.342 5.07 2 14.0 6.1
42 5 1 2 32.036 64.072 0.344 4.99 8 7.2 6.4
43 1 0 3 32.102 64.205 0.345 4.97 4 32.2 63.0
44 6 0 2 32.192 64.383 0.346 4.94 4 36.7 81.4
45 8 0 0 32.263 64.526 0.347 4.92 2 19.5 11.4
46 4 2 1 32.471 64.942 0.348 4.85 8 15.3 27.9
47 7 1 1 32.934 65.868 0.353 4.7 8 33.2 127.0
48 2 0 3 32.946 65.893 0.353 4.7 4 7.6 3.4
49 0 2 2 33.812 67.624 0.361 4.45 4 43.4 102.7
50 1 2 2 34.087 68.174 0.364 4.38 8 26.0 72.2
51 8 0 1 34.194 68.387 0.365 4.35 4 1.0 0.1
52 3 0 3 34.329 68.659 0.366 4.31 4 48.6 124.9
53 0 1 3 34.726 69.451 0.37 4.21 4 50.1 129.6
54 2 2 2 34.907 69.814 0.371 4.17 8 8.1 6.8
55 5 2 1 34.958 69.917 0.372 4.15 8 1.3 0.2
56 1 1 3 34.998 69.995 0.372 4.15 8 18.9 36.5
57 6 1 2 35.083 70.166 0.373 4.12 8 33.5 113.1
58 7 0 2 35.772 71.543 0.379 3.97 4 40.7 80.7
59 2 1 3 35.808 71.616 0.38 3.96 8 13.8 18.5
60 6 2 0 36.054 72.109 0.382 3.91 4 63.7 194.0
61 4 0 3 36.224 72.447 0.384 3.87 4 32.1 48.9
62 3 2 2 36.255 72.509 0.384 3.87 8 40.1 152.3
63 8 1 1 37.011 74.021 0.391 3.72 8 12.4 14.0
64 3 1 3 37.142 74.284 0.392 3.69 8 48.3 211.3
65 6 2 1 37.896 75.792 0.399 3.56 8 36.2 114.5
66 4 2 2 38.109 76.219 0.401 3.53 8 13.3 15.3
67 7 1 2 38.542 77.083 0.404 3.46 8 28.1 66.7
68 5 0 3 38.603 77.206 0.405 3.45 4 1.9 0.1
69 9 0 1 38.735 77.47 0.406 3.43 4 16.3 11.1
70 4 1 3 38.982 77.964 0.408 3.39 8 39.1 126.8
71 9 1 0 39.65 79.3 0.414 3.3 4 14.7 8.8
72 8 0 2 39.727 79.454 0.415 3.29 4 3.6 0.5
73 5 2 2 40.452 80.905 0.421 3.2 8 0.7 0.0
74 1 3 0 40.583 81.165 0.422 3.18 4 34.5 46.5
75 7 2 1 41.275 82.549 0.428 3.11 8 29.0 64.3
76 5 1 3 41.312 82.623 0.429 3.11 8 1.7 0.2
77 9 1 1 41.441 82.883 0.43 3.09 8 1.1 0.1
78 6 0 3 41.453 82.906 0.43 3.09 4 7.3 2.0
79 10 0 0 41.856 83.711 0.433 3.05 2 44.1 36.4
80 0 3 1 42.11 84.219 0.435 3.03 4 29.5 32.2
81 1 3 1 42.366 84.732 0.437 3.01 8 14.3 15.2
82 8 1 2 42.419 84.838 0.438 3.0 8 13.9 14.3
83 3 3 0 42.638 85.276 0.44 2.98 4 34.9 44.6
84 0 2 3 42.94 85.881 0.442 2.96 4 12.6 5.7
85 2 3 1 43.134 86.267 0.444 2.94 8 8.4 5.0
86 1 2 3 43.196 86.392 0.444 2.94 8 26.6 50.9
87 6 2 2 43.277 86.553 0.445 2.93 8 28.4 58.1
88 8 2 0 43.341 86.682 0.446 2.93 4 16.3 9.6
89 10 0 1 43.631 87.262 0.448 2.91 4 13.0 6.0
90 2 2 3 43.962 87.925 0.451 2.89 8 6.4 2.9
91 9 0 2 44.093 88.187 0.452 2.88 4 20.8 15.2
92 6 1 3 44.128 88.256 0.452 2.88 8 33.1 77.1
93 3 3 1 44.41 88.821 0.454 2.86 8 5.8 2.4
94 0 0 4 44.666 89.332 0.456 2.85 2 15.1 4.0
95 7 0 3 44.778 89.557 0.457 2.84 4 41.8 60.6
96 1 0 4 44.921 89.842 0.458 2.83 4 6.0 1.2
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 2 0 0 7.669 15.338 5.772 733.0 42.0 42.2 5.6
2 0 0 1 10.122 20.244 4.383 1744.6 100.0 100.0 5.6
3 1 0 1 10.835 21.67 4.09759 550.8 31.6 31.5 5.6
4 2 0 1 12.748 25.497 3.49066 75.0 4.3 4.3 5.6
5 1 1 0 13.049 26.099 3.4115 1480.2 84.8 84.5 5.6
6 3 0 1 15.449 30.897 2.8917 575.9 33.0 32.7 5.6
7 4 0 0 15.48 30.96 2.886 671.4 38.5 38.2 5.6
8 0 1 1 16.155 32.31 2.76847 561.1 32.2 31.9 5.6
9 1 1 1 16.626 33.252 2.69213 157.2 9.0 8.9 5.6
10 3 1 0 17.114 34.228 2.61753 557.1 31.9 31.6 5.7
11 2 1 1 17.974 35.948 2.49619 69.1 4.0 3.9 5.7
12 4 0 1 18.637 37.273 2.4104 35.1 2.0 2.0 5.7
13 0 0 2 20.578 41.156 2.1915 329.3 18.9 18.5 5.7
14 1 0 2 20.963 41.926 2.15305 152.5 8.7 8.6 5.7
15 2 0 2 22.084 44.168 2.0488 18.3 1.0 1.0 5.7
16 4 1 1 22.678 45.356 1.99786 307.8 17.6 17.3 5.7
17 6 0 0 23.6 47.201 1.924 430.1 24.7 24.1 5.7
18 3 0 2 23.859 47.718 1.90432 273.0 15.6 15.3 5.7
19 0 1 2 24.355 48.711 1.86782 274.7 15.7 15.3 5.7
20 1 1 2 24.693 49.386 1.84384 78.0 4.5 4.4 5.7
21 0 2 0 25.557 51.114 1.7855 517.9 29.7 28.8 5.8
22 2 1 2 25.687 51.373 1.77709 40.3 2.3 2.2 5.8
23 6 0 1 25.927 51.854 1.76174 204.9 11.7 11.4 5.8
24 4 0 2 26.189 52.378 1.74533 28.7 1.6 1.6 5.8
25 2 2 0 26.845 53.69 1.70575 49.5 2.8 2.7 5.8
26 0 2 1 27.764 55.528 1.65356 219.9 12.6 12.2 5.8
27 1 2 1 28.072 56.145 1.63685 83.1 4.8 4.6 5.8
28 2 2 1 28.984 57.969 1.58962 17.8 1.0 1.0 5.8
29 6 1 1 29.179 58.358 1.57993 120.5 6.9 6.6 5.8
30 4 1 2 29.421 58.843 1.56806 213.7 12.3 11.8 5.8
31 7 0 1 29.937 59.874 1.5435 87.9 5.0 4.8 5.8
32 4 2 0 30.484 60.968 1.5184 337.3 19.3 18.5 5.8
33 7 1 0 30.963 61.926 1.4972 368.2 21.1 20.2 5.8
34 1 0 3 32.102 64.205 1.44944 63.0 3.6 3.4 5.9
35 6 0 2 32.192 64.383 1.44585 81.4 4.7 4.4 5.9
36 4 2 1 32.471 64.942 1.43475 27.9 1.6 1.5 5.9
37 7 1 1 32.934 65.868 1.41682 130.4 7.5 7.1 5.9
38 0 2 2 33.812 67.624 1.38423 102.7 5.9 5.6 5.9
39 1 2 2 34.087 68.174 1.37439 72.2 4.1 3.9 5.9
40 3 0 3 34.329 68.659 1.36586 124.9 7.2 6.8 5.9
41 0 1 3 34.726 69.451 1.35221 129.6 7.4 7.0 5.9
42 1 1 3 34.998 69.995 1.34302 36.5 2.1 2.0 5.9
43 6 1 2 35.083 70.166 1.34017 113.1 6.5 6.1 5.9
44 7 0 2 35.772 71.543 1.31772 80.7 4.6 4.4 5.9
45 2 1 3 35.808 71.616 1.31656 18.5 1.1 1.0 5.9
46 6 2 0 36.054 72.109 1.30877 194.0 11.1 10.5 5.9
47 4 0 3 36.224 72.447 1.30349 48.9 2.8 2.6 5.9
48 3 2 2 36.255 72.509 1.30252 152.3 8.7 8.2 5.9
49 3 1 3 37.142 74.284 1.27573 211.3 12.1 11.3 6.0
50 6 2 1 37.896 75.792 1.25405 114.5 6.6 6.1 6.0
51 7 1 2 38.542 77.083 1.23624 66.7 3.8 3.6 6.0
52 4 1 3 38.982 77.964 1.22447 126.8 7.3 6.8 6.0
53 1 3 0 40.583 81.165 1.18406 46.5 2.7 2.5 6.1
54 7 2 1 41.275 82.549 1.16768 64.3 3.7 3.4 6.1
55 10 0 0 41.856 83.711 1.1544 36.4 2.1 1.9 6.1
56 0 3 1 42.11 84.219 1.14872 32.2 1.8 1.7 6.1
57 3 3 0 42.638 85.276 1.13717 44.6 2.6 2.3 6.1
58 1 2 3 43.196 86.392 1.12532 50.9 2.9 2.7 6.1
59 6 2 2 43.277 86.553 1.12364 58.1 3.3 3.0 6.1
60 6 1 3 44.128 88.256 1.10631 77.1 4.4 4.0 6.2
61 7 0 3 44.778 89.557 1.09358 60.6 3.5 3.1 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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