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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GOETHITE
22, t-diaspore, syn, f-diaspore, g-diaspore
FeO(OH)
Orthorhombic P bnm Z = 4
Pbnm
12 .11 .9
Ref.Str.:
Alvarez M., Sileo E.E., Rueda E.H. (2008)
* Amer. Mineral., 93, 584-590
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.6163 alpha = 90.0
b = 9.9564 beta = 90.0
c = 3.0248 gamma = 90.0
Unit cell volume (cub. angs.) = 139.03
Molar volume ( cub.cm/mol.) = 20.93
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0479 0.8541 0.25 0.0 Fe = 1.00
2 0.7084 0.1982 0.25 0.0 O = 1.00
3 0.1931 0.0529 0.25 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0479 0.8541 0.25
2 2 0.7084 0.1982 0.25
3 3 0.1931 0.0529 0.25
4 1 0.9521 0.1459 0.75
5 2 0.2916 0.8018 0.75
6 3 0.8069 0.9471 0.75
7 1 0.4521 0.3541 0.25
8 2 0.7916 0.6982 0.25
9 3 0.3069 0.5529 0.25
10 1 0.5479 0.6459 0.75
11 2 0.2084 0.3018 0.75
12 3 0.6931 0.4471 0.75
X-ray density (g/cm cub.) = 4.2
MU (1/cm) = 168.037 Mass attenuation coefficient (cm**2/g) = 40.051
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 2.592 6
2.0897 3
1.9555 2
1.9555 2
2.0934 3
2.0934 3
1.9517 2
2 O 3.264 12
3.0248 2
3.0248 2
2.6645 3
2.7841 3
2.9571 3
2.9571 3
2.946 2
2.946 2
2.946 2
2.946 2
2.9041 3
2.9041 3
3 O 3.264 10
2.7841 2
2.6645 2
3.0248 3
3.0248 3
2.9571 2
2.9571 2
2.5643 3
2.5643 3
2.9041 2
2.9041 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 0 2 0 10.351 20.702 0.1 59.04 2 24.8 376.5
2 1 1 0 12.332 24.664 0.119 40.97 4 60.3 3081.0
3 1 2 0 15.322 30.644 0.148 25.84 4 25.3 341.7
4 1 3 0 19.386 38.773 0.186 15.47 4 63.1 1273.5
5 0 2 1 20.244 40.488 0.193 14.05 4 50.3 734.6
6 1 0 1 20.704 41.407 0.198 13.36 4 23.2 148.9
7 0 4 0 21.06 42.121 0.201 12.86 2 57.9 447.0
8 1 1 1 21.393 42.787 0.204 12.42 8 63.3 2057.7
9 2 0 0 22.8 45.601 0.217 10.76 2 29.6 97.3
10 1 2 1 23.364 46.728 0.222 10.18 8 25.7 279.2
11 2 1 0 23.441 46.881 0.222 10.11 4 20.2 85.7
12 1 4 0 24.096 48.191 0.228 9.49 4 49.3 477.5
13 2 2 0 25.287 50.574 0.239 8.51 4 14.1 35.2
14 1 3 1 26.395 52.789 0.249 7.71 8 18.4 107.6
15 0 4 1 27.735 55.469 0.26 6.89 4 36.3 187.9
16 2 3 0 28.166 56.332 0.264 6.66 4 10.5 15.2
17 1 5 0 29.288 58.576 0.273 6.09 4 13.8 24.0
18 2 1 1 29.714 59.428 0.277 5.9 8 37.8 349.2
19 1 4 1 30.272 60.544 0.282 5.66 8 18.3 78.8
20 2 2 1 31.3 62.6 0.29 5.25 8 71.0 1096.6
21 2 4 0 31.904 63.808 0.295 5.04 4 55.0 315.5
22 0 6 0 32.617 65.235 0.301 4.8 2 46.8 108.6
23 2 3 1 33.849 67.698 0.311 4.44 8 35.2 228.1
24 1 5 1 34.864 69.728 0.32 4.18 8 66.7 769.9
25 1 6 0 34.945 69.891 0.32 4.16 4 12.8 14.2
26 3 1 0 36.028 72.057 0.329 3.91 4 14.9 17.9
27 0 0 2 36.258 72.515 0.331 3.87 2 92.9 345.1
28 2 5 0 36.388 72.776 0.332 3.84 4 44.7 158.5
29 2 4 1 37.272 74.544 0.339 3.67 8 27.2 112.5
30 3 2 0 37.475 74.951 0.34 3.63 4 45.1 153.2
31 0 6 1 37.938 75.876 0.344 3.55 4 69.7 357.0
32 0 2 2 38.178 76.356 0.346 3.51 4 16.1 18.8
33 1 1 2 38.962 77.923 0.351 3.4 8 38.7 210.9
34 3 3 0 39.846 79.692 0.358 3.27 4 48.8 161.3
35 1 6 1 40.137 80.275 0.36 3.24 8 2.5 0.8
36 1 2 2 40.373 80.747 0.362 3.21 8 17.1 39.0
37 3 0 1 40.706 81.412 0.365 3.17 4 49.6 161.3
38 1 7 0 41.15 82.301 0.368 3.12 4 55.1 196.4
39 3 1 1 41.173 82.346 0.368 3.12 8 23.9 73.6
40 2 5 1 41.519 83.037 0.371 3.08 8 1.5 0.3
41 2 6 0 41.596 83.191 0.371 3.08 4 34.0 73.7
42 3 2 1 42.569 85.138 0.378 2.99 8 23.8 70.1
43 1 3 2 42.703 85.406 0.379 2.98 8 45.7 257.3
44 3 4 0 43.109 86.218 0.382 2.95 4 8.0 3.9
45 0 4 2 43.791 87.582 0.387 2.9 4 42.8 109.9
46 3 3 1 44.884 89.768 0.394 2.83 8 27.1 85.9
47 2 0 2 44.997 89.994 0.395 2.83 4 26.3 40.4
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 2 0 10.351 20.702 4.9782 376.5 12.2 12.3 5.6
2 1 1 0 12.332 24.664 4.18804 3081.0 100.0 100.0 5.6
3 1 2 0 15.322 30.644 3.38493 341.7 11.1 11.0 5.6
4 1 3 0 19.386 38.773 2.69469 1273.5 41.3 40.8 5.7
5 0 2 1 20.244 40.488 2.58503 734.6 23.8 23.5 5.7
6 1 0 1 20.704 41.407 2.53005 148.9 4.8 4.8 5.7
7 0 4 0 21.06 42.121 2.4891 447.0 14.5 14.3 5.7
8 1 1 1 21.393 42.787 2.45211 2057.7 66.8 65.7 5.7
9 2 0 0 22.8 45.601 2.30815 97.3 3.2 3.1 5.7
10 1 2 1 23.364 46.728 2.25547 279.2 9.1 8.9 5.7
11 2 1 0 23.441 46.881 2.24852 85.7 2.8 2.7 5.7
12 1 4 0 24.096 48.191 2.19091 477.5 15.5 15.2 5.7
13 2 2 0 25.287 50.574 2.09402 35.2 1.1 1.1 5.8
14 1 3 1 26.395 52.789 2.01206 107.6 3.5 3.4 5.8
15 0 4 1 27.735 55.469 1.92201 187.9 6.1 5.9 5.8
16 2 1 1 29.714 59.428 1.80455 349.2 11.3 10.9 5.8
17 1 4 1 30.272 60.544 1.77436 78.8 2.6 2.5 5.8
18 2 2 1 31.3 62.6 1.72171 1096.6 35.6 34.1 5.8
19 2 4 0 31.904 63.808 1.69247 315.5 10.2 9.8 5.9
20 0 6 0 32.617 65.235 1.6594 108.6 3.5 3.4 5.9
21 2 3 1 33.849 67.698 1.60584 228.1 7.4 7.0 5.9
22 1 5 1 34.864 69.728 1.56476 769.9 25.0 23.7 5.9
23 0 0 2 36.258 72.515 1.5124 345.1 11.2 10.6 5.9
24 2 5 0 36.388 72.776 1.50773 158.5 5.1 4.8 6.0
25 2 4 1 37.272 74.544 1.47698 112.5 3.7 3.4 6.0
26 3 2 0 37.475 74.951 1.47014 153.2 5.0 4.7 6.0
27 0 6 1 37.938 75.876 1.45485 357.0 11.6 10.9 6.0
28 1 1 2 38.962 77.923 1.42249 210.9 6.8 6.4 6.0
29 3 3 0 39.846 79.692 1.39601 161.3 5.2 4.9 6.0
30 1 2 2 40.373 80.747 1.38084 39.0 1.3 1.2 6.1
31 3 0 1 40.706 81.412 1.3715 161.3 5.2 4.8 6.1
32 1 7 0 41.15 82.301 1.35928 270.0 8.8 8.1 6.1
33 2 6 0 41.596 83.191 1.34734 73.7 2.4 2.2 6.1
34 3 2 1 42.569 85.138 1.32224 70.1 2.3 2.1 6.1
35 1 3 2 42.703 85.406 1.31887 257.3 8.4 7.7 6.1
36 0 4 2 43.791 87.582 1.29251 109.9 3.6 3.2 6.2
37 3 3 1 44.884 89.768 1.26753 85.9 2.8 2.5 6.2
38 2 0 2 44.997 89.994 1.26502 40.4 1.3 1.2 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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