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 ***
***********************
SMITHSONITE
1, g-smithsonite
Zn(0.97)Mg(0.01)Fe(0.02)CO(3)
Hexagonal R 3(-)c Z = 6
R3(-)c
26 .6 .1992
Ref.Str.:
1 Reeder R.J., Editor (1983)
* Reviews in Mineralogy, 11, 6-22
2 Effenberger H., Mereiter K., Zemann J. (1981)
* Z. Kristallogr.,156, 233-243
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.6526 alpha = 90.0
b = 4.6526 beta = 90.0
c = 15.0257 gamma = 120.0
Unit cell volume (cub. angs.) = 281.68
Molar volume ( cub.cm/mol.) = 28.28
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 0.41 Zn = 0.97, Mg = 0.01, Fe = 0.02
2 0.0 0.0 0.25 0.31 C = 1.00
3 0.2764 0.0 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 0.0 0.0 0.25
3 3 0.2764 0.0 0.25
4 3 0.0 0.2763 0.25
5 3 0.7237 0.7236 0.25
6 1 0.6667 0.3333 0.3333
7 1 0.3333 0.6667 0.6667
8 2 0.6667 0.3333 0.5833
9 2 0.3333 0.6667 0.9167
10 3 0.6667 0.6097 0.5833
11 3 0.057 0.3903 0.9167
12 3 0.3903 0.057 0.5833
13 3 0.6097 0.6667 0.9167
14 3 0.943 0.3333 0.5833
15 3 0.3333 0.943 0.9167
16 1 0.0 0.0 0.5
17 2 0.0 0.0 0.75
18 3 0.2764 0.2764 0.75
19 3 0.0 0.7236 0.75
20 3 0.7237 0.0 0.75
21 1 0.6667 0.3333 0.8333
22 1 0.3333 0.6667 0.1667
23 2 0.6667 0.3333 0.0833
24 2 0.3333 0.6667 0.4167
25 3 0.6667 0.057 0.0833
26 3 0.057 0.6667 0.4167
27 3 0.3903 0.3333 0.0833
28 3 0.6097 0.943 0.4167
29 3 0.943 0.6097 0.0833
30 3 0.3333 0.3903 0.4167
X-ray density (g/cm cub.) = 4.41
MU (1/cm) = 169.185 Mass attenuation coefficient (cm**2/g) = 38.344
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Zn ,Mg ,Fe 2.628 6
2.1106 3
2.1106 3
2.1106 3
2.1105 3
2.1105 3
2.1106 3
2 C 1.872 3
1.2858 3
1.2857 3
1.2858 3
3 O 3.264 12
2.9427 3
2.227 3
2.9428 3
2.9427 3
2.9428 3
2.227 3
3.0262 3
2.8522 3
2.8523 3
3.0261 3
3.0263 3
3.0262 3
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 1 0 -2 12.529 25.058 0.141 39.63 6 93.1 2595.9
2 1 0 4 16.281 32.562 0.182 22.67 6 183.6 5781.3
3 0 0 6 17.914 35.828 0.2 18.41 2 9.2 3.9
4 1 1 0 19.337 38.673 0.215 15.56 6 107.6 1361.9
5 1 1 3 21.413 42.826 0.237 12.39 12 69.8 913.1
6 2 0 2 23.319 46.638 0.257 10.23 6 127.8 1262.5
7 2 0 -4 25.713 51.425 0.282 8.19 6 105.9 694.1
8 1 1 6 26.868 53.736 0.293 7.41 12 128.5 1849.6
9 1 0 -8 26.903 53.806 0.294 7.39 6 143.0 1142.0
10 2 1 1 30.556 61.112 0.33 5.54 12 34.8 101.5
11 2 1 -2 31.07 62.139 0.335 5.34 12 102.7 852.6
12 2 1 4 33.078 66.156 0.354 4.66 12 96.8 661.1
13 1 0 10 33.17 66.34 0.355 4.63 6 70.9 176.3
14 2 0 8 34.104 68.208 0.364 4.37 6 89.6 265.4
15 2 1 -5 34.544 69.087 0.368 4.26 12 31.0 61.8
16 1 1 9 34.604 69.208 0.369 4.24 12 46.2 136.7
17 3 0 0 34.996 69.991 0.372 4.15 6 144.6 655.1
18 0 0 12 37.964 75.929 0.399 3.55 2 154.6 213.9
19 2 1 7 38.328 76.656 0.403 3.49 12 28.1 41.6
20 2 0 -10 39.756 79.512 0.415 3.29 6 89.8 200.5
21 3 0 -6 40.601 81.202 0.422 3.18 6 39.1 36.9
22 3 0 6 40.601 81.202 0.422 3.18 6 39.1 36.9
23 2 1 -8 40.63 81.259 0.423 3.18 12 83.3 333.9
24 2 2 0 41.471 82.941 0.43 3.09 6 74.1 128.1
25 2 2 3 42.833 85.665 0.441 2.97 12 20.8 19.4
26 3 1 -1 43.724 87.447 0.449 2.9 12 8.2 2.9
27 3 1 2 44.176 88.351 0.452 2.87 12 50.1 109.2
28 1 1 12 44.317 88.633 0.453 2.87 12 67.5 197.5
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 1 0 2 12.529 25.058 3.55083 2595.9 44.9 45.2 5.6
2 1 0 4 16.281 32.562 2.74759 5781.3 100.0 100.0 5.6
3 1 1 0 19.337 38.673 2.3263 1361.9 23.6 23.4 5.7
4 1 1 3 21.413 42.826 2.10983 913.1 15.8 15.6 5.7
5 2 0 2 23.319 46.638 1.94589 1262.5 21.8 21.5 5.7
6 2 0 4 25.713 51.425 1.77541 694.1 12.0 11.8 5.8
7 1 1 6 26.868 53.736 1.70439 1849.6 32.0 31.3 5.8
8 1 0 8 26.903 53.806 1.70235 1142.0 19.8 19.3 5.8
9 2 1 1 30.556 61.112 1.51516 101.5 1.8 1.7 5.8
10 2 1 2 31.07 62.139 1.49256 852.6 14.7 14.2 5.8
11 2 1 4 33.078 66.156 1.41134 661.1 11.4 11.0 5.9
12 1 0 10 33.17 66.34 1.40786 176.3 3.1 2.9 5.9
13 2 0 8 34.104 68.208 1.3738 265.4 4.6 4.4 5.9
14 2 1 5 34.544 69.087 1.35844 61.8 1.1 1.0 5.9
15 1 1 9 34.604 69.208 1.35637 136.7 2.4 2.3 5.9
16 3 0 0 34.996 69.991 1.34309 655.1 11.3 10.8 5.9
17 0 0 12 37.964 75.929 1.25214 213.9 3.7 3.5 6.0
18 2 0 10 39.756 79.512 1.20446 200.5 3.5 3.2 6.0
19 2 1 8 40.63 81.259 1.18292 407.7 7.1 6.6 6.1
20 2 2 0 41.471 82.941 1.16315 128.1 2.2 2.1 6.1
21 3 1 2 44.176 88.351 1.10536 109.2 1.9 1.7 6.2
22 1 1 12 44.317 88.633 1.10257 197.5 3.4 3.1 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)
|