Institute of Experimental Mineralogy
Russian Academy of Sciences
-------------------------------------------------
142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
***
*** W W W - X R A Y P O L ***
***********************
WESTERVELDITE
4, syn, at 8.3 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 = 5.39 alpha = 90.0
b = 5.928 beta = 90.0
c = 3.2662 gamma = 90.0
Unit cell volume (cub. angs.) = 104.36
Molar volume ( cub.cm/mol.) = 15.72
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0029 0.198 0.25 0.0 Fe = 1.00
2 0.1969 0.5746 0.25 0.0 As = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0029 0.198 0.25
2 2 0.1969 0.5746 0.25
3 1 0.9971 0.802 0.75
4 2 0.8031 0.4254 0.75
5 1 0.5029 0.302 0.25
6 2 0.6969 0.9254 0.25
7 1 0.4971 0.698 0.75
8 2 0.3031 0.0746 0.75
X-ray density (g/cm cub.) = 8.32
MU (1/cm) = 797.778 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
2.4652 2
2.3757 2
2.3757 2
2.309 2
2.4125 2
2.4125 2
2 As 4.584 12
3.2662 2
3.2662 2
3.7584 2
3.7584 2
2.8204 2
2.8204 2
3.404 2
3.404 2
3.4322 2
3.4322 2
3.4322 2
3.4322 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 12.961 25.922 0.125 36.9 4 5.2 36.1
2 0 2 0 17.564 35.128 0.169 19.22 2 2.1 1.5
3 0 1 1 18.22 36.44 0.175 17.74 4 30.1 588.4
4 2 0 0 19.384 38.768 0.186 15.47 2 2.1 1.2
5 1 2 0 20.145 40.29 0.193 14.21 4 81.7 3480.2
6 1 1 1 20.731 41.462 0.198 13.33 8 88.2 7616.8
7 2 1 0 21.382 42.764 0.204 12.43 4 26.4 318.4
8 2 0 1 25.486 50.972 0.241 8.36 4 63.9 1253.2
9 1 2 1 26.104 52.208 0.246 7.91 8 70.9 2918.6
10 2 2 0 26.653 53.305 0.251 7.55 4 103.5 2968.8
11 2 1 1 27.128 54.256 0.255 7.25 8 103.3 5679.6
12 1 3 0 28.824 57.648 0.27 6.32 4 64.0 949.3
13 3 1 0 31.346 62.692 0.291 5.24 4 91.0 1594.5
14 2 2 1 31.706 63.413 0.294 5.11 8 31.6 375.7
15 0 3 1 31.942 63.883 0.296 5.03 4 127.9 3018.0
16 0 0 2 33.21 66.42 0.306 4.62 2 156.4 2076.0
17 1 3 1 33.674 67.348 0.31 4.49 8 14.9 73.0
18 2 3 0 34.146 68.292 0.314 4.36 4 55.8 498.5
19 3 2 0 35.603 71.206 0.325 4.01 4 36.1 191.2
20 3 1 1 36.007 72.014 0.329 3.92 8 43.2 536.4
21 1 1 2 36.289 72.577 0.331 3.86 8 5.2 7.6
22 0 4 0 37.125 74.249 0.337 3.7 2 9.6 6.2
23 2 3 1 38.649 77.297 0.349 3.44 8 31.8 256.0
24 0 2 2 38.707 77.414 0.35 3.43 4 1.8 0.4
25 1 4 0 38.752 77.504 0.35 3.43 4 75.4 714.8
26 2 0 2 39.823 79.646 0.358 3.28 4 5.9 4.2
27 3 2 1 40.043 80.086 0.36 3.25 8 20.5 99.9
28 1 2 2 40.315 80.629 0.362 3.22 8 64.2 972.6
29 2 1 2 41.144 82.288 0.368 3.12 8 21.1 101.9
30 4 0 0 41.59 83.179 0.371 3.08 2 77.6 340.3
31 3 3 0 42.289 84.578 0.376 3.01 4 36.8 149.7
32 4 1 0 42.9 85.801 0.381 2.96 4 39.6 170.6
33 1 4 1 43.097 86.193 0.382 2.95 8 30.0 194.8
34 2 4 0 43.534 87.068 0.385 2.92 4 33.8 122.4
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 18.22 36.44 2.86071 588.4 7.7 7.8 5.7
2 1 2 0 20.145 40.29 2.59721 3480.2 45.7 45.7 5.7
3 1 1 1 20.731 41.462 2.52687 7616.8 100.0 100.0 5.7
4 2 1 0 21.382 42.764 2.45337 318.4 4.2 4.2 5.7
5 2 0 1 25.486 50.972 2.07873 1253.2 16.5 16.3 5.8
6 1 2 1 26.104 52.208 2.03285 2918.6 38.3 37.9 5.8
7 2 2 0 26.653 53.305 1.99399 2968.8 39.0 38.4 5.8
8 2 1 1 27.128 54.256 1.96162 5679.6 74.6 73.5 5.8
9 1 3 0 28.824 57.648 1.85526 949.3 12.5 12.2 5.8
10 3 1 0 31.346 62.692 1.71943 1594.5 20.9 20.4 5.8
11 2 2 1 31.706 63.413 1.7019 375.7 4.9 4.8 5.9
12 0 3 1 31.942 63.883 1.69068 3018.0 39.6 38.5 5.9
13 0 0 2 33.21 66.42 1.6331 2076.0 27.3 26.4 5.9
14 2 3 0 34.146 68.292 1.59355 498.5 6.5 6.3 5.9
15 3 2 0 35.603 71.206 1.53644 191.2 2.5 2.4 5.9
16 3 1 1 36.007 72.014 1.52148 536.4 7.0 6.7 5.9
17 2 3 1 38.649 77.297 1.43218 256.0 3.4 3.2 6.0
18 1 4 0 38.752 77.504 1.42897 714.8 9.4 8.9 6.0
19 3 2 1 40.043 80.086 1.39029 99.9 1.3 1.2 6.0
20 1 2 2 40.315 80.629 1.38251 972.6 12.8 12.0 6.1
21 2 1 2 41.144 82.288 1.35945 101.9 1.3 1.3 6.1
22 4 0 0 41.59 83.179 1.3475 340.3 4.5 4.2 6.1
23 3 3 0 42.289 84.578 1.32932 149.7 2.0 1.8 6.1
24 4 1 0 42.9 85.801 1.31398 170.6 2.2 2.1 6.1
25 1 4 1 43.097 86.193 1.30916 194.8 2.6 2.4 6.1
26 2 4 0 43.534 87.068 1.2986 122.4 1.6 1.5 6.1
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)
|