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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QUARTZ
1, alpha, t-alpha-quartz, f-silica
SiO(2)
Hexagonal P 3(2)21 Z = 3
P3(2)21
8 .1 .1992
Ref.Str.:
Smith G., Alexander L.E.
* Acta Cryst., 1963, 16, 6, 462
Reserv:
Z(Si,O) = Z(S,A) + 0.6667
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.914 alpha = 90.0
b = 4.914 beta = 90.0
c = 5.405 gamma = 120.0
Unit cell volume (cub. angs.) = 113.03
Molar volume ( cub.cm/mol.) = 22.69
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.4698 0.0 0.6667 0.0 Si = 1.00
2 0.4145 0.2662 0.7856 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.4698 0.0 0.6667
2 2 0.4145 0.2662 0.7856
3 1 0.0 0.4698 0.3333
4 1 0.5302 0.5302 0.0
5 2 0.7338 0.1483 0.4523
6 2 0.8517 0.5855 0.1189
7 2 0.2662 0.4145 0.2144
8 2 0.1483 0.7338 0.5477
9 2 0.5855 0.8517 0.8811
X-ray density (g/cm cub.) = 2.65
MU (1/cm) = 91.201 Mass attenuation coefficient (cm**2/g) = 34.452
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Si 2.1 4
1.598 2
1.616 2
1.5981 2
1.616 2
2 O 3.264 6
2.6368 2
2.6368 2
2.6391 2
2.6051 2
2.614 2
2.6139 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 1 0 0 10.428 20.856 0.117 58.14 6 16.6 752.1
2 1 0 -1 13.319 26.638 0.15 34.83 6 40.3 2659.7
3 1 0 1 13.319 26.638 0.15 34.83 6 26.4 1138.3
4 1 1 0 18.271 36.541 0.204 17.63 6 18.1 270.7
5 1 0 -2 19.733 39.466 0.219 14.87 6 7.5 39.7
6 1 0 2 19.733 39.466 0.219 14.87 6 18.7 244.7
7 1 1 1 20.144 40.287 0.224 14.21 12 9.8 126.9
8 2 0 0 21.223 42.447 0.235 12.64 6 18.6 206.2
9 2 0 -1 22.895 45.79 0.253 10.66 6 9.3 43.2
10 2 0 1 22.895 45.79 0.253 10.66 6 13.3 88.1
11 1 1 2 25.069 50.137 0.275 8.68 12 25.4 525.4
12 0 0 3 25.311 50.623 0.278 8.49 2 9.7 12.5
13 2 0 -2 27.435 54.87 0.299 7.06 6 20.1 134.1
14 2 0 2 27.435 54.87 0.299 7.06 6 9.3 28.6
15 1 0 -3 27.663 55.326 0.301 6.93 6 14.6 69.5
16 1 0 3 27.663 55.326 0.301 6.93 6 2.0 1.3
17 2 1 0 28.613 57.225 0.311 6.42 12 4.3 11.4
18 2 1 -1 29.976 59.953 0.324 5.78 12 19.8 213.7
19 2 1 1 29.976 59.953 0.324 5.78 12 17.9 174.5
20 1 1 3 32.016 64.033 0.344 5.0 12 12.7 75.3
21 3 0 0 32.888 65.777 0.352 4.72 6 9.6 20.6
22 2 1 -2 33.869 67.737 0.362 4.43 12 21.1 185.2
23 2 1 2 33.869 67.737 0.362 4.43 12 12.5 65.0
24 2 0 -3 34.07 68.141 0.364 4.38 6 17.0 59.5
25 2 0 3 34.07 68.141 0.364 4.38 6 34.4 243.4
26 3 0 -1 34.152 68.305 0.364 4.36 6 30.2 186.1
27 3 0 1 34.152 68.305 0.364 4.36 6 1.7 0.6
28 1 0 -4 36.734 73.467 0.388 3.77 6 10.6 19.9
29 1 0 4 36.734 73.467 0.388 3.77 6 21.5 81.9
30 3 0 -2 37.826 75.652 0.398 3.57 6 15.6 41.1
31 3 0 2 37.826 75.652 0.398 3.57 6 23.1 89.2
32 2 2 0 38.83 77.66 0.407 3.41 6 20.9 70.0
33 2 1 -3 39.939 79.877 0.417 3.26 12 9.6 28.1
34 2 1 3 39.939 79.877 0.417 3.26 12 19.4 115.2
35 2 2 1 40.016 80.032 0.417 3.25 12 11.2 38.6
36 1 1 4 40.585 81.169 0.422 3.18 12 19.9 118.7
37 3 1 0 40.739 81.478 0.424 3.17 12 21.3 134.5
38 3 1 -1 41.912 83.824 0.434 3.05 12 15.7 70.1
39 3 1 1 41.912 83.824 0.434 3.05 12 8.6 21.2
40 2 0 -4 42.476 84.952 0.438 3.0 6 1.8 0.5
41 2 0 4 42.476 84.952 0.438 3.0 6 9.8 13.5
42 2 2 2 43.531 87.063 0.447 2.92 12 2.6 1.9
43 3 0 -3 43.719 87.437 0.449 2.9 6 4.0 2.2
44 3 0 3 43.719 87.437 0.449 2.9 6 9.6 12.5
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 0 10.428 20.856 4.25565 752.1 19.8 19.9 5.6
2 1 0 1 13.319 26.638 3.34363 3798.0 100.0 100.0 5.6
3 1 1 0 18.271 36.541 2.457 270.7 7.1 7.1 5.7
4 1 0 2 19.733 39.466 2.28136 284.4 7.5 7.4 5.7
5 1 1 1 20.144 40.287 2.23674 126.9 3.3 3.3 5.7
6 2 0 0 21.223 42.447 2.12782 206.2 5.4 5.4 5.7
7 2 0 1 22.895 45.79 1.97992 131.3 3.5 3.4 5.7
8 1 1 2 25.069 50.137 1.81797 525.4 13.8 13.5 5.7
9 2 0 2 27.435 54.87 1.67181 162.7 4.3 4.2 5.8
10 1 0 3 27.663 55.326 1.65911 70.8 1.9 1.8 5.8
11 2 1 1 29.976 59.953 1.54167 388.2 10.2 9.9 5.8
12 1 1 3 32.016 64.033 1.45291 75.3 2.0 1.9 5.9
13 2 1 2 33.869 67.737 1.38219 250.2 6.6 6.3 5.9
14 2 0 3 34.07 68.141 1.37499 302.9 8.0 7.6 5.9
15 3 0 1 34.152 68.305 1.37208 186.7 4.9 4.7 5.9
16 1 0 4 36.734 73.467 1.28789 101.8 2.7 2.5 6.0
17 3 0 2 37.826 75.652 1.25603 130.3 3.4 3.2 6.0
18 2 2 0 38.83 77.66 1.2285 70.0 1.8 1.7 6.0
19 2 1 3 39.939 79.877 1.19988 143.3 3.8 3.5 6.0
20 2 2 1 40.016 80.032 1.19795 38.6 1.0 0.9 6.0
21 1 1 4 40.585 81.169 1.18401 118.7 3.1 2.9 6.1
22 3 1 0 40.739 81.478 1.1803 134.5 3.5 3.3 6.1
23 3 1 1 41.912 83.824 1.15313 91.3 2.4 2.2 6.1
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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