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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THEOPHRASTITE
1, g-pyrochroite
Ni(OH)(2)
Hexagonal P 3(-)m1 Z = 1
P3(-)m1
18 .8 .1999
Ref.Str.:
Antoni J., Bideaux R., Bladh K., Nicols M. (1997)
* Handbook of Mineralogy, vol. 1
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 3.131 alpha = 90.0
b = 3.131 beta = 90.0
c = 4.608 gamma = 120.0
Unit cell volume (cub. angs.) = 39.12
Molar volume ( cub.cm/mol.) = 23.56
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.0 0.0 Ni = 1.00
2 0.3333 0.6667 0.25 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.3333 0.6667 0.25
3 2 0.6667 0.3333 0.75
X-ray density (g/cm cub.) = 3.85
MU (1/cm) = 1153.905 Mass attenuation coefficient (cm**2/g) = 299.829
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ni 2.52 6
2.1436 2
2.1435 2
2.1436 2
2.1436 2
2.1435 2
2.1436 2
2 O 3.264 12
3.131 2
3.131 2
3.131 2
3.131 2
3.131 2
3.131 2
2.9285 2
2.9285 2
2.9285 2
2.9285 2
2.9285 2
2.9285 2
X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 0 0 1 9.623 19.246 0.109 68.65 2 22.6 4567.7
2 1 0 0 16.504 33.007 0.184 22.01 6 13.8 1648.3
3 1 0 -1 19.245 38.49 0.214 15.72 6 28.1 4876.1
4 1 0 1 19.245 38.49 0.214 15.72 6 9.3 531.7
5 0 0 2 19.531 39.063 0.217 15.22 2 7.8 121.8
6 1 0 -2 26.022 52.044 0.285 7.97 6 20.6 1328.5
7 1 0 2 26.022 52.044 0.285 7.97 6 20.6 1328.5
8 1 1 0 29.474 58.949 0.319 6.01 6 22.9 1236.5
9 0 0 3 30.098 60.197 0.326 5.73 2 14.9 166.9
10 1 1 1 31.309 62.618 0.337 5.25 12 14.5 871.4
11 2 0 0 34.621 69.243 0.369 4.24 6 10.2 173.4
12 1 0 -3 35.195 70.389 0.374 4.1 6 7.7 95.1
13 1 0 3 35.195 70.389 0.374 4.1 6 19.1 586.6
14 2 0 -1 36.316 72.631 0.384 3.85 6 7.6 86.2
15 2 0 1 36.316 72.631 0.384 3.85 6 18.6 524.2
16 1 1 2 36.503 73.007 0.386 3.82 12 6.7 133.4
17 2 0 -2 41.24 82.481 0.428 3.11 6 14.7 263.0
18 2 0 2 41.24 82.481 0.428 3.11 6 14.7 263.0
19 0 0 4 41.963 83.925 0.434 3.04 2 17.3 118.4
20 1 1 3 44.632 89.265 0.456 2.85 12 11.1 275.0
X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (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 0 1 9.623 19.246 4.608 4567.7 84.5 85.8 5.6
2 1 0 0 16.504 33.007 2.71153 1648.3 30.5 30.6 5.6
3 1 0 1 19.245 38.49 2.33695 5407.8 100.0 100.0 5.7
4 0 0 2 19.531 39.063 2.304 121.8 2.3 2.3 5.7
5 1 0 2 26.022 52.044 1.75576 2657.1 49.1 48.4 5.8
6 1 1 0 29.474 58.949 1.5655 1236.5 22.9 22.3 5.8
7 0 0 3 30.098 60.197 1.536 166.9 3.1 3.0 5.8
8 1 1 1 31.309 62.618 1.48229 871.4 16.1 15.6 5.8
9 2 0 0 34.621 69.243 1.35576 173.4 3.2 3.1 5.9
10 1 0 3 35.195 70.389 1.33647 681.7 12.6 12.1 5.9
11 2 0 1 36.316 72.631 1.30064 610.4 11.3 10.8 6.0
12 1 1 2 36.503 73.007 1.29487 133.4 2.5 2.4 6.0
13 2 0 2 41.24 82.481 1.16847 526.1 9.7 9.1 6.1
14 0 0 4 41.963 83.925 1.152 118.4 2.2 2.0 6.1
15 1 1 3 44.632 89.265 1.0964 275.0 5.1 4.7 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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