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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WESTERVELDITE
3, syn, at 2.25 GPa, f-nickeline, g-modderite
FeAs
Orthorhombic P nam Z = 4
Pnam
6 .8 .1907
Ref.Str.:
Lyman P.S., Prewitt C.T. (1984)
* Acta Cryst., B40, 14-20
Reserv:
All structure data for this sample at pressures from 0.0001 GPa
upto 8.3 GPa see in the original. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.424 alpha = 90.0
b = 5.9948 beta = 90.0
c = 3.3386 gamma = 90.0
Unit cell volume (cub. angs.) = 108.56
Molar volume ( cub.cm/mol.) = 16.35
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0032 0.1989 0.25 0.0 Fe = 1.00
2 0.1986 0.5766 0.25 0.0 As = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0032 0.1989 0.25
2 2 0.1986 0.5766 0.25
3 1 0.9968 0.8011 0.75
4 2 0.8014 0.4234 0.75
5 1 0.5032 0.3011 0.25
6 2 0.6986 0.9234 0.25
7 1 0.4968 0.6989 0.75
8 2 0.3014 0.0766 0.75
X-ray density (g/cm cub.) = 8.0
MU (1/cm) = 766.943 Mass attenuation coefficient (cm**2/g) = 95.885
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 3.252 6
2.5 2
2.4075 2
2.4075 2
2.3361 2
2.4373 2
2.4373 2
2 As 4.584 12
3.3386 2
3.3386 2
3.7842 2
3.7842 2
2.876 2
2.876 2
3.4172 2
3.4172 2
3.4759 2
3.4759 2
3.4759 2
3.4759 2
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 1 1 0 12.849 25.699 0.124 37.58 4 4.4 24.5
2 0 2 0 17.362 34.724 0.167 19.71 2 4.9 8.1
3 0 1 1 17.858 35.716 0.171 18.54 4 29.2 535.7
4 2 0 0 19.258 38.515 0.184 15.7 2 3.5 3.2
5 1 2 0 19.935 39.869 0.191 14.54 4 83.8 3462.7
6 1 1 1 20.377 40.753 0.195 13.85 8 88.4 7338.3
7 2 1 0 21.223 42.446 0.202 12.64 4 26.1 291.8
8 2 0 1 25.146 50.291 0.238 8.62 4 62.8 1152.7
9 1 2 1 25.697 51.394 0.242 8.2 8 70.3 2748.4
10 2 2 0 26.409 52.818 0.249 7.71 4 103.5 2802.3
11 2 1 1 26.766 53.533 0.252 7.47 8 105.4 5634.9
12 1 3 0 28.492 56.983 0.267 6.48 4 62.3 855.0
13 3 1 0 31.113 62.227 0.289 5.32 4 89.0 1432.8
14 2 2 1 31.281 62.562 0.29 5.26 8 29.5 311.1
15 0 3 1 31.444 62.889 0.292 5.2 4 130.1 2990.0
16 0 0 2 32.4 64.8 0.3 4.87 2 158.1 2066.3
17 1 3 1 33.169 66.339 0.306 4.63 8 11.9 44.7
18 2 3 0 33.78 67.56 0.311 4.46 4 55.0 457.9
19 3 2 0 35.293 70.586 0.323 4.08 4 38.6 206.3
20 1 1 2 35.461 70.922 0.324 4.04 8 4.5 5.7
21 3 1 1 35.595 71.191 0.325 4.01 8 45.3 557.6
22 0 4 0 36.643 73.286 0.334 3.79 2 12.3 9.8
23 0 2 2 37.83 75.66 0.343 3.57 4 0.5 0.0
24 2 3 1 38.111 76.222 0.345 3.53 8 32.6 253.7
25 1 4 0 38.257 76.514 0.346 3.5 4 74.6 662.2
26 2 0 2 38.991 77.982 0.352 3.39 4 6.9 5.4
27 1 2 2 39.428 78.855 0.355 3.33 8 66.2 991.7
28 3 2 1 39.557 79.115 0.356 3.31 8 20.9 97.9
29 2 1 2 40.289 80.579 0.361 3.22 8 21.0 96.1
30 4 0 0 41.272 82.544 0.369 3.11 2 81.3 348.8
31 3 3 0 41.849 83.698 0.373 3.05 4 39.2 159.3
32 1 4 1 42.428 84.856 0.377 3.0 8 31.2 198.0
33 4 1 0 42.555 85.11 0.378 2.99 4 40.6 167.6
34 2 4 0 42.992 85.983 0.381 2.95 4 38.7 150.0
35 2 2 2 44.137 88.274 0.389 2.88 8 81.8 1305.3
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 1 1 17.858 35.716 2.91678 535.7 7.3 7.3 5.7
2 1 2 0 19.935 39.869 2.62346 3462.7 47.2 47.2 5.7
3 1 1 1 20.377 40.753 2.5689 7338.3 100.0 100.0 5.7
4 2 1 0 21.223 42.446 2.47091 291.8 4.0 4.0 5.7
5 2 0 1 25.146 50.291 2.10501 1152.7 15.7 15.5 5.8
6 1 2 1 25.697 51.394 2.06279 2748.4 37.5 37.0 5.8
7 2 2 0 26.409 52.818 2.01102 2802.3 38.2 37.7 5.8
8 2 1 1 26.766 53.533 1.98612 5634.9 76.8 75.7 5.8
9 1 3 0 28.492 56.983 1.87507 855.0 11.7 11.4 5.8
10 3 1 0 31.113 62.227 1.73099 1432.8 19.5 19.0 5.8
11 2 2 1 31.281 62.562 1.72265 311.1 4.2 4.1 5.8
12 0 3 1 31.444 62.889 1.71461 2990.0 40.7 39.6 5.9
13 0 0 2 32.4 64.8 1.6693 2066.3 28.2 27.3 5.9
14 2 3 0 33.78 67.56 1.60873 457.9 6.2 6.0 5.9
15 3 2 0 35.293 70.586 1.54816 206.3 2.8 2.7 5.9
16 3 1 1 35.595 71.191 1.53672 557.6 7.6 7.3 5.9
17 2 3 1 38.111 76.222 1.44926 253.7 3.5 3.3 6.0
18 1 4 0 38.257 76.514 1.44457 662.2 9.0 8.6 6.0
19 1 2 2 39.428 78.855 1.40837 991.7 13.5 12.8 6.0
20 3 2 1 39.557 79.115 1.4045 97.9 1.3 1.3 6.0
21 2 1 2 40.289 80.579 1.38323 96.1 1.3 1.2 6.1
22 4 0 0 41.272 82.544 1.356 348.8 4.8 4.4 6.1
23 3 3 0 41.849 83.698 1.34068 159.3 2.2 2.0 6.1
24 1 4 1 42.428 84.856 1.32579 198.0 2.7 2.5 6.1
25 4 1 0 42.555 85.11 1.32259 167.6 2.3 2.1 6.1
26 2 4 0 42.992 85.983 1.31173 150.0 2.0 1.9 6.1
27 2 2 2 44.137 88.274 1.28445 1305.3 17.8 16.4 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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