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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GOETHITE
25, t-diaspore, syn, f-diaspore, g-diaspore
[Fe(0.93)Co(0.07)]O(OH)
Orthorhombic P bnm Z = 4
Pbnm
13 .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 = 4.5901 alpha = 90.0
b = 9.9309 beta = 90.0
c = 3.0148 gamma = 90.0
Unit cell volume (cub. angs.) = 137.43
Molar volume ( cub.cm/mol.) = 20.69
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0474 0.855 0.25 0.0 Fe = 0.93, Co = 0.07
2 0.7059 0.1979 0.25 0.0 O = 1.00
3 0.1898 0.0533 0.25 0.0 OH = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0474 0.855 0.25
2 2 0.7059 0.1979 0.25
3 3 0.1898 0.0533 0.25
4 1 0.9526 0.145 0.75
5 2 0.2941 0.8021 0.75
6 3 0.8102 0.9467 0.75
7 1 0.4526 0.355 0.25
8 2 0.7941 0.6979 0.25
9 3 0.3102 0.5533 0.25
10 1 0.5474 0.645 0.75
11 2 0.2059 0.3021 0.75
12 3 0.6898 0.4467 0.75
X-ray density (g/cm cub.) = 4.3
MU (1/cm) = 173.065 Mass attenuation coefficient (cm**2/g) = 40.215
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe ,Co 2.64 6
2.0749 3
1.9572 2
1.9572 2
2.0705 3
2.0705 3
1.9457 2
2 O 3.312 12
3.0148 2
3.0148 2
2.6449 3
2.7702 3
2.9538 3
2.9538 3
2.9343 2
2.9343 2
2.9343 2
2.9343 2
2.8953 3
2.8953 3
3 OH 3.36 10
2.7702 2
2.6449 2
3.0148 3
3.0148 3
2.9538 2
2.9538 2
2.5355 3
2.5355 3
2.8953 2
2.8953 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 10.378 20.755 0.101 58.73 2 23.9 354.5
2 1 1 0 12.396 24.793 0.12 40.53 4 61.2 3213.6
3 1 2 0 15.389 30.778 0.148 25.6 4 25.2 344.0
4 1 3 0 19.46 38.919 0.186 15.34 4 62.3 1261.5
5 0 2 1 20.31 40.619 0.194 13.95 4 50.6 756.2
6 1 0 1 20.791 41.582 0.198 13.24 4 22.9 147.6
7 0 4 0 21.117 42.234 0.201 12.79 2 59.4 478.3
8 1 1 1 21.482 42.964 0.205 12.3 8 63.4 2091.7
9 2 0 0 22.938 45.876 0.218 10.61 2 31.0 108.0
10 1 2 1 23.457 46.913 0.223 10.09 8 25.7 281.3
11 2 1 0 23.579 47.157 0.224 9.97 4 19.1 77.1
12 1 4 0 24.18 48.359 0.229 9.42 4 48.5 469.8
13 2 2 0 25.426 50.853 0.24 8.4 4 13.4 31.8
14 1 3 1 26.494 52.988 0.249 7.65 8 19.1 118.1
15 0 4 1 27.821 55.642 0.261 6.84 4 35.0 177.2
16 2 3 0 28.31 56.62 0.265 6.58 4 10.7 16.0
17 1 5 0 29.386 58.772 0.274 6.05 4 16.1 33.1
18 2 1 1 29.869 59.739 0.278 5.83 8 38.4 364.5
19 1 4 1 30.382 60.764 0.283 5.61 8 18.5 81.2
20 2 2 1 31.459 62.918 0.292 5.2 8 71.1 1111.3
21 2 4 0 32.056 64.112 0.297 4.99 4 55.5 325.2
22 0 6 0 32.712 65.423 0.302 4.77 2 45.2 103.2
23 2 3 1 34.014 68.029 0.313 4.39 8 34.9 226.8
24 1 5 1 34.989 69.978 0.321 4.15 8 67.0 788.6
25 1 6 0 35.063 70.125 0.321 4.13 4 13.1 15.0
26 3 1 0 36.263 72.527 0.331 3.86 4 15.2 18.9
27 0 0 2 36.397 72.794 0.332 3.84 2 92.9 350.7
28 2 5 0 36.553 73.106 0.333 3.81 4 44.6 160.1
29 2 4 1 37.448 74.896 0.34 3.64 8 26.5 108.3
30 3 2 0 37.714 75.429 0.342 3.59 4 44.8 152.4
31 0 6 1 38.061 76.121 0.345 3.53 4 71.0 377.4
32 0 2 2 38.325 76.65 0.347 3.49 4 15.4 17.6
33 1 1 2 39.125 78.251 0.353 3.37 8 39.3 220.2
34 3 3 0 40.093 80.185 0.36 3.24 4 49.4 167.7
35 1 6 1 40.283 80.566 0.361 3.22 8 1.7 0.4
36 1 2 2 40.543 81.086 0.363 3.19 8 17.1 39.3
37 3 0 1 40.964 81.927 0.366 3.14 4 49.5 163.2
38 1 7 0 41.293 82.585 0.369 3.11 4 55.5 202.4
39 3 1 1 41.433 82.865 0.37 3.09 8 23.9 74.7
40 2 5 1 41.711 83.422 0.372 3.07 8 0.8 0.1
41 2 6 0 41.781 83.562 0.372 3.06 4 33.0 70.5
42 3 2 1 42.834 85.668 0.38 2.97 8 22.2 62.1
43 1 3 2 42.883 85.766 0.38 2.96 8 45.2 256.6
44 3 4 0 43.369 86.739 0.384 2.93 4 8.1 4.1
45 0 4 2 43.962 87.925 0.388 2.89 4 43.8 117.1
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 10.378 20.755 4.96545 354.5 11.0 11.1 5.6
2 1 1 0 12.396 24.793 4.16657 3213.6 100.0 100.0 5.6
3 1 2 0 15.389 30.778 3.37058 344.0 10.7 10.7 5.6
4 1 3 0 19.46 38.919 2.68492 1261.5 39.3 38.8 5.7
5 0 2 1 20.31 40.619 2.577 756.2 23.5 23.2 5.7
6 1 0 1 20.791 41.582 2.51988 147.6 4.6 4.5 5.7
7 0 4 0 21.117 42.234 2.48272 478.3 14.9 14.7 5.7
8 1 1 1 21.482 42.964 2.44247 2091.7 65.1 64.0 5.7
9 2 0 0 22.938 45.876 2.29505 108.0 3.4 3.3 5.7
10 1 2 1 23.457 46.913 2.24708 281.3 8.8 8.6 5.7
11 2 1 0 23.579 47.157 2.23611 77.1 2.4 2.4 5.7
12 1 4 0 24.18 48.359 2.18375 469.8 14.6 14.3 5.7
13 1 3 1 26.494 52.988 2.00505 118.1 3.7 3.6 5.8
14 0 4 1 27.821 55.642 1.91651 177.2 5.5 5.3 5.8
15 1 5 0 29.386 58.772 1.82285 33.1 1.0 1.0 5.8
16 2 1 1 29.869 59.739 1.79601 364.5 11.3 10.9 5.8
17 1 4 1 30.382 60.764 1.76854 81.2 2.5 2.4 5.8
18 2 2 1 31.459 62.918 1.71389 1111.3 34.6 33.2 5.9
19 2 4 0 32.056 64.112 1.68529 325.2 10.1 9.7 5.9
20 0 6 0 32.712 65.423 1.65515 103.2 3.2 3.1 5.9
21 2 3 1 34.014 68.029 1.59896 226.8 7.1 6.7 5.9
22 1 5 1 34.989 69.978 1.55988 788.6 24.5 23.3 5.9
23 0 0 2 36.397 72.794 1.5074 350.7 10.9 10.3 6.0
24 2 5 0 36.553 73.106 1.50186 160.1 5.0 4.7 6.0
25 2 4 1 37.448 74.896 1.47105 108.3 3.4 3.2 6.0
26 3 2 0 37.714 75.429 1.46219 152.4 4.7 4.4 6.0
27 0 6 1 38.061 76.121 1.45088 377.4 11.7 11.0 6.0
28 1 1 2 39.125 78.251 1.41749 220.2 6.9 6.4 6.0
29 3 3 0 40.093 80.185 1.38886 167.7 5.2 4.8 6.0
30 1 2 2 40.543 81.086 1.37606 39.3 1.2 1.1 6.1
31 3 0 1 40.964 81.927 1.36438 163.2 5.1 4.7 6.1
32 1 7 0 41.293 82.585 1.35543 202.4 6.3 5.8 6.1
33 3 1 1 41.433 82.865 1.35168 74.7 2.3 2.1 6.1
34 2 6 0 41.781 83.562 1.34246 70.5 2.2 2.0 6.1
35 3 2 1 42.834 85.668 1.31562 62.1 1.9 1.8 6.1
36 1 3 2 42.883 85.766 1.31441 256.6 8.0 7.3 6.1
37 0 4 2 43.962 87.925 1.2885 117.1 3.6 3.3 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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