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 ***
***********************
QUARTZ
9, alpha, t-alpha-quartz, at 773'K, f-silica
SiO(2)
Hexagonal * P3(1)21 Z = 3
R =0.026 NR =265
13 .5 .1996
Ref.Str.:
Kuniaki Kihara,(1990)
* Eur. J. Mineral., 2, 63-77
Reserv:
S.O.L.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.9628 alpha = 90.0
b = 4.9628 beta = 90.0
c = 5.436 gamma = 120.0
Unit cell volume (cub. angs.) = 115.95
Molar volume ( cub.cm/mol.) = 23.28
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.4791 0.0 0.0 0.0 Si = 1.00
2 0.4159 0.2503 0.1321 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.4791 0.0 0.0
2 2 0.4159 0.2503 0.1321
3 1 0.0 0.4791 0.6667
4 1 0.5209 0.5209 0.3333
5 2 0.7497 0.1656 0.7988
6 2 0.8344 0.5841 0.4654
7 2 0.2503 0.4159 0.5345
8 2 0.1656 0.7497 0.8678
9 2 0.5841 0.8344 0.2012
X-ray density (g/cm cub.) = 2.58
MU (1/cm) = 88.907 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
1.5958 2
1.6037 2
1.596 2
1.6034 2
2 O 3.264 6
2.6269 2
2.627 2
2.6098 2
2.5871 2
2.6117 2
2.6116 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 10.324 20.649 0.116 59.36 6 16.8 747.5
2 1 0 -1 13.207 26.414 0.148 35.46 6 40.1 2546.0
3 1 0 1 13.207 26.414 0.148 35.46 6 30.0 1427.7
4 1 1 0 18.085 36.169 0.201 18.03 6 16.6 221.1
5 1 0 -2 19.592 39.183 0.218 15.11 6 3.5 8.5
6 1 0 2 19.592 39.183 0.218 15.11 6 16.1 175.3
7 1 1 1 19.952 39.904 0.221 14.51 12 7.5 72.6
8 2 0 0 21.005 42.009 0.233 12.94 6 17.3 172.1
9 2 0 -1 22.671 45.342 0.25 10.9 6 10.1 50.1
10 2 0 1 22.671 45.342 0.25 10.9 6 14.5 102.5
11 1 1 2 24.855 49.711 0.273 8.85 12 28.9 659.1
12 0 0 3 25.157 50.314 0.276 8.61 2 5.0 3.2
13 2 0 -2 27.19 54.38 0.297 7.21 6 19.3 119.3
14 2 0 2 27.19 54.38 0.297 7.21 6 3.0 2.9
15 1 0 -3 27.473 54.947 0.299 7.04 6 12.8 51.6
16 1 0 3 27.473 54.947 0.299 7.04 6 0.8 0.2
17 2 1 0 28.306 56.612 0.308 6.58 12 4.8 13.5
18 2 1 -1 29.663 59.326 0.321 5.92 12 19.8 207.3
19 2 1 1 29.663 59.326 0.321 5.92 12 17.4 160.5
20 1 1 3 31.761 63.522 0.342 5.09 12 10.7 51.6
21 3 0 0 32.525 65.05 0.349 4.83 6 13.7 40.5
22 2 1 -2 33.533 67.065 0.359 4.53 12 19.0 146.1
23 2 1 2 33.533 67.065 0.359 4.53 12 14.3 82.5
24 3 0 -1 33.781 67.563 0.361 4.46 6 24.8 122.8
25 3 0 1 33.781 67.563 0.361 4.46 6 1.1 0.2
26 2 0 -3 33.783 67.566 0.361 4.46 6 21.2 89.6
27 2 0 3 33.783 67.566 0.361 4.46 6 35.7 253.1
28 1 0 -4 36.474 72.948 0.386 3.82 6 7.9 10.7
29 1 0 4 36.474 72.948 0.386 3.82 6 17.4 51.9
30 3 0 -2 37.429 74.859 0.395 3.64 6 18.3 54.2
31 3 0 2 37.429 74.859 0.395 3.64 6 21.0 71.5
32 2 2 0 38.378 76.755 0.403 3.48 6 24.5 93.2
33 2 2 1 39.554 79.108 0.413 3.31 12 9.1 24.4
34 2 1 -3 39.556 79.112 0.413 3.31 12 13.1 50.8
35 2 1 3 39.556 79.112 0.413 3.31 12 18.0 96.2
36 3 1 0 40.255 80.511 0.419 3.22 12 18.4 97.4
37 1 1 4 40.259 80.517 0.419 3.22 12 22.1 141.1
38 3 1 -1 41.418 82.836 0.429 3.09 12 19.4 104.3
39 3 1 1 41.418 82.836 0.429 3.09 12 13.3 49.2
40 2 0 -4 42.116 84.231 0.435 3.03 6 2.5 0.8
41 2 0 4 42.116 84.231 0.435 3.03 6 10.7 15.3
42 2 2 2 43.037 86.073 0.443 2.95 12 4.4 5.0
43 3 0 -3 43.268 86.537 0.445 2.93 6 4.8 3.0
44 3 0 3 43.268 86.537 0.445 2.93 6 8.2 8.9
45 3 1 -2 44.879 89.757 0.458 2.83 12 18.4 85.3
46 3 1 2 44.879 89.757 0.458 2.83 12 12.8 41.6
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 10.324 20.649 4.29791 747.5 18.8 18.9 5.6
2 1 0 1 13.207 26.414 3.37145 3973.8 100.0 100.0 5.6
3 1 1 0 18.085 36.169 2.4814 221.1 5.6 5.5 5.7
4 1 0 2 19.592 39.183 2.29719 183.8 4.6 4.6 5.7
5 1 1 1 19.952 39.904 2.25734 72.6 1.8 1.8 5.7
6 2 0 0 21.005 42.009 2.14896 172.1 4.3 4.3 5.7
7 2 0 1 22.671 45.342 1.99846 152.6 3.8 3.8 5.7
8 1 1 2 24.855 49.711 1.83256 659.1 16.6 16.2 5.7
9 2 0 2 27.19 54.38 1.68572 122.3 3.1 3.0 5.8
10 1 0 3 27.473 54.947 1.66968 51.8 1.3 1.3 5.8
11 2 1 1 29.663 59.326 1.55645 367.9 9.3 8.9 5.8
12 1 1 3 31.761 63.522 1.46337 51.6 1.3 1.2 5.9
13 3 0 0 32.525 65.05 1.43264 40.5 1.0 1.0 5.9
14 2 1 2 33.533 67.065 1.39439 228.5 5.8 5.5 5.9
15 2 0 3 33.783 67.566 1.38527 465.8 11.7 11.2 5.9
16 1 0 4 36.474 72.948 1.29577 62.6 1.6 1.5 6.0
17 3 0 2 37.429 74.859 1.26736 125.8 3.2 3.0 6.0
18 2 2 0 38.378 76.755 1.2407 93.2 2.3 2.2 6.0
19 2 1 3 39.556 79.112 1.20955 171.3 4.3 4.0 6.0
20 1 1 4 40.259 80.517 1.19195 238.5 6.0 5.6 6.1
21 3 1 1 41.418 82.836 1.16436 153.5 3.9 3.6 6.1
22 3 1 2 44.879 89.757 1.09166 126.9 3.2 2.9 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)
|