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
6, alpha, t-diaspore, at 156'C, f-diaspore, g-diaspore
FeO(OH)
Orthorhombic P nma Z = 4
Pnma
28 .1 .1902
Ref.Str.:
Gualtieri A., Venturelli P. (1999)
* Amer. Mineral., 84, 895-904
Reserv:
The goethite-hematite phase transformation. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.9189 alpha = 90.0
b = 3.0148 beta = 90.0
c = 4.5835 gamma = 90.0
Unit cell volume (cub. angs.) = 137.06
Molar volume ( cub.cm/mol.) = 20.64
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.1459 0.25 0.9511 0.05 Fe = 1.00
2 0.895 0.25 0.589 0.06 H = 1.00
3 0.8006 0.25 0.286 0.05 O = 1.00
4 0.9501 0.25 0.791 0.05 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.1459 0.25 0.9511
2 2 0.895 0.25 0.589
3 3 0.8006 0.25 0.286
4 4 0.9501 0.25 0.791
5 1 0.3541 0.75 0.4511
6 2 0.605 0.75 0.089
7 3 0.6994 0.75 0.786
8 4 0.5499 0.75 0.291
9 1 0.6459 0.25 0.5489
10 2 0.395 0.25 0.911
11 3 0.3006 0.25 0.214
12 4 0.4501 0.25 0.709
13 1 0.8541 0.75 0.0489
14 2 0.105 0.75 0.411
15 3 0.1994 0.75 0.714
16 4 0.0499 0.75 0.209
X-ray density (g/cm cub.) = 4.3
MU (1/cm) = 170.466 Mass attenuation coefficient (cm**2/g) = 39.602
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 2.592 6
2.0761 4
1.951 3
1.9326 3
1.9326 3
2.1392 4
2.1392 4
2 H 1.632 1
1.0751 4
3 O 3.264 12
3.0148 3
3.0148 3
2.7489 4
2.7104 4
2.921 3
2.921 3
2.921 3
2.921 3
2.908 4
2.908 4
2.9174 4
2.9174 4
4 O 3.264 12
2.7104 3
2.7489 3
3.0148 4
3.0148 4
2.908 3
2.908 3
2.9174 3
2.9174 3
2.6311 4
3.22 4
2.6311 4
3.22 4
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 2 0 0 10.39 20.781 0.101 58.58 2 23.6 346.0
2 1 0 1 12.414 24.828 0.12 40.41 4 55.8 2678.7
3 2 0 1 15.41 30.82 0.149 25.52 4 24.3 322.1
4 3 0 1 19.486 38.971 0.186 15.3 4 63.6 1316.3
5 2 1 0 20.317 40.633 0.194 13.94 4 48.8 707.9
6 0 1 1 20.801 41.601 0.199 13.23 4 25.3 180.3
7 4 0 0 21.144 42.288 0.202 12.75 2 57.5 448.3
8 1 1 1 21.493 42.986 0.205 12.29 8 64.2 2153.9
9 0 0 2 22.973 45.946 0.218 10.58 2 26.7 80.2
10 2 1 1 23.471 46.943 0.223 10.08 8 27.0 313.3
11 1 0 2 23.614 47.229 0.224 9.94 4 24.4 125.9
12 4 0 1 24.212 48.424 0.229 9.39 4 49.9 498.7
13 2 0 2 25.464 50.929 0.24 8.37 4 15.2 41.4
14 3 1 1 26.515 53.029 0.25 7.64 8 21.6 151.2
15 4 1 0 27.843 55.686 0.261 6.83 4 36.7 195.6
16 3 0 2 28.352 56.704 0.265 6.56 4 14.3 28.7
17 5 0 1 29.426 58.853 0.275 6.03 4 11.2 16.2
18 1 1 2 29.9 59.8 0.279 5.82 8 33.9 284.2
19 4 1 1 30.41 60.819 0.283 5.6 8 18.5 81.3
20 2 1 2 31.492 62.984 0.292 5.18 8 70.3 1091.3
21 4 0 2 32.104 64.207 0.297 4.97 4 56.7 340.7
22 6 0 0 32.756 65.512 0.302 4.76 2 46.6 109.9
23 3 1 2 34.052 68.105 0.313 4.38 8 35.3 232.2
24 5 1 1 35.025 70.051 0.321 4.14 8 64.7 736.9
25 6 0 1 35.112 70.225 0.322 4.12 4 13.2 15.3
26 1 0 3 36.324 72.648 0.331 3.85 4 16.3 21.8
27 0 2 0 36.397 72.794 0.332 3.84 2 93.2 355.1
28 5 0 2 36.609 73.217 0.333 3.79 4 43.0 149.4
29 4 1 2 37.493 74.985 0.34 3.63 8 26.0 104.2
30 2 0 3 37.777 75.555 0.342 3.58 4 45.7 159.1
31 6 1 0 38.102 76.205 0.345 3.53 4 69.1 358.7
32 2 2 0 38.329 76.659 0.347 3.49 4 15.5 17.9
33 1 2 1 39.133 78.266 0.353 3.37 8 36.6 192.7
34 3 0 3 40.16 80.321 0.361 3.23 4 45.6 143.1
35 6 1 1 40.33 80.66 0.362 3.21 8 4.1 2.3
36 2 2 1 40.554 81.108 0.363 3.19 8 16.9 38.8
37 0 1 3 41.021 82.041 0.367 3.14 4 48.4 156.2
38 7 0 1 41.355 82.709 0.369 3.1 4 55.5 203.5
39 1 1 3 41.491 82.981 0.37 3.09 8 22.9 68.9
40 5 1 2 41.765 83.53 0.372 3.06 8 2.2 0.6
41 6 0 2 41.847 83.694 0.373 3.05 4 32.9 70.2
42 2 1 3 42.895 85.79 0.38 2.96 8 26.8 90.8
43 3 2 1 42.899 85.799 0.381 2.96 8 45.8 264.2
44 4 0 3 43.444 86.888 0.384 2.92 4 5.2 1.7
45 4 2 0 43.981 87.961 0.388 2.89 4 41.8 107.4
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 2 0 0 10.39 20.781 4.95945 346.0 12.9 13.0 5.6
2 1 0 1 12.414 24.828 4.16075 2678.7 100.0 100.0 5.6
3 2 0 1 15.41 30.82 3.36609 322.1 12.0 12.0 5.6
4 3 0 1 19.486 38.971 2.68146 1316.3 49.1 48.5 5.7
5 2 1 0 20.317 40.633 2.57616 707.9 26.4 26.1 5.7
6 0 1 1 20.801 41.601 2.51878 180.3 6.7 6.6 5.7
7 4 0 0 21.144 42.288 2.47972 448.3 16.7 16.5 5.7
8 1 1 1 21.493 42.986 2.4413 2153.9 80.4 79.1 5.7
9 0 0 2 22.973 45.946 2.29175 80.2 3.0 2.9 5.7
10 2 1 1 23.471 46.943 2.24575 313.3 11.7 11.5 5.7
11 1 0 2 23.614 47.229 2.23292 125.9 4.7 4.6 5.7
12 4 0 1 24.212 48.424 2.181 498.7 18.6 18.2 5.7
13 2 0 2 25.464 50.929 2.08037 41.4 1.5 1.5 5.8
14 3 1 1 26.515 53.029 2.00361 151.2 5.6 5.5 5.8
15 4 1 0 27.843 55.686 1.91513 195.6 7.3 7.1 5.8
16 3 0 2 28.352 56.704 1.88352 28.7 1.1 1.0 5.8
17 1 1 2 29.9 59.8 1.79436 284.2 10.6 10.2 5.8
18 4 1 1 30.41 60.819 1.76708 81.3 3.0 2.9 5.8
19 2 1 2 31.492 62.984 1.71227 1091.3 40.7 39.1 5.9
20 4 0 2 32.104 64.207 1.68305 340.7 12.7 12.2 5.9
21 6 0 0 32.756 65.512 1.65315 109.9 4.1 3.9 5.9
22 3 1 2 34.052 68.105 1.5974 232.2 8.7 8.2 5.9
23 5 1 1 35.025 70.051 1.55846 736.9 27.5 26.1 5.9
24 0 2 0 36.397 72.794 1.5074 355.1 13.3 12.5 6.0
25 5 0 2 36.609 73.217 1.4999 149.4 5.6 5.3 6.0
26 4 1 2 37.493 74.985 1.46956 104.2 3.9 3.7 6.0
27 2 0 3 37.777 75.555 1.46012 159.1 5.9 5.6 6.0
28 6 1 0 38.102 76.205 1.44953 358.7 13.4 12.5 6.0
29 1 2 1 39.133 78.266 1.41726 192.7 7.2 6.7 6.0
30 3 0 3 40.16 80.321 1.38692 143.1 5.3 5.0 6.0
31 2 2 1 40.554 81.108 1.37575 38.8 1.4 1.3 6.1
32 0 1 3 41.021 82.041 1.36282 156.2 5.8 5.4 6.1
33 7 0 1 41.355 82.709 1.35377 203.5 7.6 7.0 6.1
34 1 1 3 41.491 82.981 1.35014 68.9 2.6 2.4 6.1
35 6 0 2 41.847 83.694 1.34073 70.2 2.6 2.4 6.1
36 3 2 1 42.899 85.799 1.31401 355.0 13.3 12.1 6.1
37 4 2 0 43.981 87.961 1.28808 107.4 4.0 3.7 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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