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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WESTERVELDITE
1, f-nickeline, g-modderite
FeAs
Orthorhombic P bnm Z = 4
Pbnm
16 .6 .1992
Ref.Str.:
Wyckoff R.W.G. (1963)
* Crystal Structures, 1, 127-128
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.028 alpha = 90.0
b = 5.439 beta = 90.0
c = 3.373 gamma = 90.0
Unit cell volume (cub. angs.) = 110.59
Molar volume ( cub.cm/mol.) = 16.65
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.19 0.01 0.25 0.0 Fe = 1.00
2 0.58 0.2 0.25 0.0 As = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.19 0.01 0.25
2 2 0.58 0.2 0.25
3 1 0.81 0.99 0.75
4 2 0.42 0.8 0.75
5 1 0.31 0.51 0.25
6 2 0.92 0.7 0.25
7 1 0.69 0.49 0.75
8 2 0.08 0.3 0.75
X-ray density (g/cm cub.) = 7.85
MU (1/cm) = 1407.961 Mass attenuation coefficient (cm**2/g) = 179.319
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 3.252 6
2.568 2
2.464 2
2.464 2
2.3435 2
2.4025 2
2.4025 2
2 As 4.584 12
3.373 2
3.373 2
3.7979 2
3.7979 2
2.9168 2
2.9168 2
3.4053 2
3.4053 2
3.4963 2
3.4963 2
3.4963 2
3.4963 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 10.997 21.993 0.124 52.07 4 1.0 1.8
2 2 0 0 14.807 29.614 0.166 27.81 2 1.7 1.3
3 1 0 1 15.17 30.34 0.17 26.4 4 23.4 473.3
4 0 2 0 16.454 32.908 0.184 22.16 2 6.3 14.4
5 2 1 0 16.989 33.977 0.19 20.67 4 85.7 4961.6
6 1 1 1 17.311 34.621 0.193 19.84 8 83.2 8990.9
7 1 2 0 18.103 36.207 0.202 17.99 4 19.7 228.2
8 0 2 1 21.336 42.672 0.236 12.49 4 65.0 1728.4
9 2 1 1 21.767 43.535 0.241 11.94 8 72.8 4141.5
10 2 2 0 22.427 44.853 0.248 11.17 4 90.9 3019.3
11 1 2 1 22.683 45.365 0.25 10.89 8 100.2 7144.8
12 3 1 0 24.122 48.243 0.265 9.47 4 62.4 1205.3
13 1 3 0 26.338 52.676 0.288 7.75 4 86.0 1874.7
14 2 2 1 26.399 52.799 0.289 7.71 8 22.0 244.2
15 3 0 1 26.501 53.002 0.29 7.64 4 115.4 3329.4
16 0 0 2 27.176 54.353 0.296 7.22 2 150.6 2676.8
17 3 1 1 27.914 55.829 0.304 6.79 8 8.7 33.6
18 3 2 0 28.466 56.932 0.309 6.5 4 53.6 611.2
19 1 1 2 29.667 59.335 0.321 5.92 8 0.8 0.2
20 2 3 0 29.723 59.446 0.322 5.89 4 34.1 224.6
21 1 3 1 29.933 59.866 0.324 5.8 8 47.4 852.7
22 4 0 0 30.739 61.479 0.332 5.47 2 31.7 89.7
23 2 0 2 31.559 63.118 0.34 5.16 4 1.8 0.6
24 3 2 1 31.906 63.811 0.343 5.04 8 41.7 572.4
25 4 1 0 32.032 64.064 0.344 5.0 4 66.6 724.0
26 0 2 2 32.509 65.018 0.349 4.84 4 9.2 13.3
27 2 1 2 32.833 65.666 0.352 4.74 8 67.2 1396.9
28 2 3 1 33.084 66.169 0.354 4.66 8 17.1 89.2
29 1 2 2 33.533 67.065 0.359 4.53 8 16.1 76.9
30 0 4 0 34.506 69.011 0.368 4.27 2 77.2 416.3
31 3 3 0 34.907 69.814 0.371 4.17 4 44.2 266.4
32 4 1 1 35.272 70.545 0.375 4.08 8 31.9 270.8
33 1 4 0 35.501 71.002 0.377 4.03 4 48.0 303.1
34 4 2 0 35.758 71.517 0.379 3.97 4 30.0 116.7
35 2 2 2 36.52 73.04 0.386 3.81 8 71.2 1264.8
36 0 4 1 37.646 75.293 0.396 3.6 4 58.9 408.3
37 3 1 2 37.798 75.596 0.398 3.58 8 47.8 535.7
38 3 3 1 38.034 76.069 0.4 3.54 8 5.9 8.1
39 2 4 0 38.423 76.847 0.403 3.48 4 23.5 62.9
40 1 4 1 38.609 77.219 0.405 3.45 8 34.5 268.6
41 4 2 1 38.859 77.718 0.407 3.41 8 18.2 73.5
42 1 3 2 39.55 79.099 0.413 3.31 8 70.1 1063.5
43 5 1 0 40.876 81.752 0.425 3.15 4 64.2 424.7
44 3 2 2 41.311 82.622 0.429 3.11 8 44.6 404.8
45 2 4 1 41.46 82.92 0.43 3.09 8 45.2 412.9
46 4 3 0 41.656 83.312 0.431 3.07 4 46.9 221.3
47 2 3 2 42.385 84.771 0.438 3.0 8 29.0 165.3
48 5 0 1 42.727 85.454 0.44 2.98 4 55.9 304.4
49 3 4 0 43.158 86.315 0.444 2.94 4 61.5 363.7
50 4 0 2 43.272 86.545 0.445 2.93 4 26.8 69.0
51 5 1 1 43.878 87.756 0.45 2.89 8 56.1 595.6
52 1 0 3 44.18 88.36 0.452 2.87 4 9.5 8.5
53 5 2 0 44.338 88.676 0.454 2.86 4 25.6 61.3
54 4 1 2 44.422 88.845 0.454 2.86 8 56.4 594.4
55 4 3 1 44.652 89.303 0.456 2.85 8 95.0 1680.9
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 0 1 15.17 30.34 2.94352 473.3 5.3 5.3 5.6
2 2 1 0 16.989 33.977 2.63629 4961.6 55.2 55.2 5.7
3 1 1 1 17.311 34.621 2.58873 8990.9 100.0 100.0 5.7
4 1 2 0 18.103 36.207 2.47891 228.2 2.5 2.5 5.7
5 0 2 1 21.336 42.672 2.1171 1728.4 19.2 19.1 5.7
6 2 1 1 21.767 43.535 2.07712 4141.5 46.1 45.7 5.7
7 2 2 0 22.427 44.853 2.01909 3019.3 33.6 33.2 5.7
8 1 2 1 22.683 45.365 1.99748 7144.8 79.5 78.6 5.7
9 3 1 0 24.122 48.243 1.88483 1205.3 13.4 13.2 5.7
10 1 3 0 26.338 52.676 1.73617 1874.7 20.9 20.4 5.8
11 2 2 1 26.399 52.799 1.73242 244.2 2.7 2.7 5.8
12 3 0 1 26.501 53.002 1.72625 3329.4 37.0 36.3 5.8
13 0 0 2 27.176 54.353 1.6865 2676.8 29.8 29.1 5.8
14 3 2 0 28.466 56.932 1.61607 611.2 6.8 6.6 5.8
15 2 3 0 29.723 59.446 1.55359 224.6 2.5 2.4 5.8
16 1 3 1 29.933 59.866 1.54368 852.7 9.5 9.2 5.8
17 3 2 1 31.906 63.811 1.45742 572.4 6.4 6.1 5.9
18 4 1 0 32.032 64.064 1.45229 724.0 8.1 7.8 5.9
19 2 1 2 32.833 65.666 1.42067 1396.9 15.5 15.0 5.9
20 0 4 0 34.506 69.011 1.35975 416.3 4.6 4.4 5.9
21 3 3 0 34.907 69.814 1.34606 266.4 3.0 2.8 5.9
22 4 1 1 35.272 70.545 1.3339 270.8 3.0 2.9 5.9
23 1 4 0 35.501 71.002 1.32642 303.1 3.4 3.2 5.9
24 4 2 0 35.758 71.517 1.31814 116.7 1.3 1.2 5.9
25 2 2 2 36.52 73.04 1.29437 1264.8 14.1 13.4 6.0
26 0 4 1 37.646 75.293 1.26113 408.3 4.5 4.3 6.0
27 3 1 2 37.798 75.596 1.25682 535.7 6.0 5.6 6.0
28 1 4 1 38.609 77.219 1.23441 268.6 3.0 2.8 6.0
29 1 3 2 39.55 79.099 1.20972 1063.5 11.8 11.1 6.0
30 5 1 0 40.876 81.752 1.17703 424.7 4.7 4.4 6.1
31 3 2 2 41.311 82.622 1.16684 404.8 4.5 4.2 6.1
32 2 4 1 41.46 82.92 1.16339 412.9 4.6 4.3 6.1
33 4 3 0 41.656 83.312 1.15891 221.3 2.5 2.3 6.1
34 2 3 2 42.385 84.771 1.14266 165.3 1.8 1.7 6.1
35 5 0 1 42.727 85.454 1.13526 304.4 3.4 3.1 6.1
36 3 4 0 43.158 86.315 1.12613 363.7 4.0 3.7 6.1
37 5 1 1 43.878 87.756 1.11131 595.6 6.6 6.1 6.2
38 4 1 2 44.422 88.845 1.10049 594.4 6.6 6.1 6.2
39 4 3 1 44.652 89.303 1.09602 1680.9 18.7 17.1 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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