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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QUARTZ
23, alpha, t-alpha-quartz, f-silice
SiO(2)
Hexagonal * P3(1)21 Z = 3
R =0.0288 NR =171
3 .6 .9
Ref.Str.:
Ikuta D., Kawame N., Banno S., Hirajima T. et al. (2007)
* Amer. Mineral., 92, 57-63
R: Sample is in a thin section from Oomine granite, Tenkawa-mura,
Nara, Southwest Japan.
See U(ij) in original. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.917 alpha = 90.0
b = 4.917 beta = 90.0
c = 5.41 gamma = 120.0
Unit cell volume (cub. angs.) = 113.27
Molar volume ( cub.cm/mol.) = 22.74
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.4702 0.0 0.0 0.0 Si = 1.00
2 0.4137 0.2672 0.1194 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.4702 0.0 0.0
2 2 0.4137 0.2672 0.1194
3 1 0.0 0.4702 0.6667
4 1 0.5298 0.5298 0.3333
5 2 0.7328 0.1465 0.7861
6 2 0.8535 0.5863 0.4527
7 2 0.2672 0.4137 0.5472
8 2 0.1465 0.7328 0.8805
9 2 0.5863 0.8535 0.2139
X-ray density (g/cm cub.) = 2.64
MU (1/cm) = 91.006 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
1.608 2
1.611 2
1.6081 2
1.6107 2
2 O 3.264 6
2.6452 2
2.6453 2
2.6293 2
2.6169 2
2.6164 2
2.6164 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 10.422 20.843 0.117 58.21 6 16.5 744.3
2 1 0 -1 13.309 26.618 0.149 34.89 6 40.1 2628.6
3 1 0 1 13.309 26.618 0.149 34.89 6 26.5 1148.3
4 1 1 0 18.259 36.518 0.203 17.66 6 18.4 279.5
5 1 0 -2 19.716 39.432 0.219 14.9 6 7.6 39.8
6 1 0 2 19.716 39.432 0.219 14.9 6 18.6 240.8
7 1 1 1 20.13 40.259 0.223 14.23 12 9.7 126.4
8 2 0 0 21.21 42.419 0.235 12.66 6 18.8 209.9
9 2 0 -1 22.879 45.759 0.252 10.68 6 8.9 39.8
10 2 0 1 22.879 45.759 0.252 10.68 6 13.4 89.1
11 1 1 2 25.048 50.097 0.275 8.69 12 25.4 522.6
12 0 0 3 25.286 50.573 0.277 8.51 2 9.5 11.9
13 2 0 -2 27.413 54.827 0.299 7.08 6 20.0 132.7
14 2 0 2 27.413 54.827 0.299 7.08 6 9.6 30.2
15 1 0 -3 27.637 55.274 0.301 6.95 6 14.5 68.2
16 1 0 3 27.637 55.274 0.301 6.95 6 1.8 1.1
17 2 1 0 28.594 57.187 0.311 6.43 12 4.2 10.4
18 2 1 -1 29.955 59.911 0.324 5.79 12 20.1 218.1
19 2 1 1 29.955 59.911 0.324 5.79 12 17.9 173.9
20 1 1 3 31.987 63.975 0.344 5.01 12 12.7 75.8
21 3 0 0 32.866 65.732 0.352 4.73 6 9.4 19.5
22 2 1 -2 33.842 67.684 0.361 4.44 12 21.2 186.7
23 2 1 2 33.842 67.684 0.361 4.44 12 12.4 63.9
24 2 0 -3 34.04 68.079 0.363 4.39 6 17.1 59.9
25 2 0 3 34.04 68.079 0.363 4.39 6 34.4 242.1
26 3 0 -1 34.128 68.256 0.364 4.36 6 30.3 187.0
27 3 0 1 34.128 68.256 0.364 4.36 6 1.8 0.7
28 1 0 -4 36.695 73.391 0.388 3.78 6 10.6 19.9
29 1 0 4 36.695 73.391 0.388 3.78 6 21.5 81.5
30 3 0 -2 37.796 75.592 0.398 3.58 6 15.9 42.1
31 3 0 2 37.796 75.592 0.398 3.58 6 22.9 87.8
32 2 2 0 38.802 77.603 0.407 3.42 6 20.9 69.6
33 2 1 -3 39.903 79.805 0.416 3.27 12 9.6 28.1
34 2 1 3 39.903 79.805 0.416 3.27 12 19.4 115.3
35 2 2 1 39.986 79.972 0.417 3.26 12 11.3 38.9
36 1 1 4 40.543 81.086 0.422 3.19 12 20.0 119.6
37 3 1 0 40.709 81.417 0.423 3.17 12 21.2 132.6
38 3 1 -1 41.88 83.76 0.433 3.05 12 15.6 69.6
39 3 1 1 41.88 83.76 0.433 3.05 12 8.3 19.8
40 2 0 -4 42.432 84.864 0.438 3.0 6 1.9 0.5
41 2 0 4 42.432 84.864 0.438 3.0 6 9.9 13.7
42 2 2 2 43.495 86.991 0.447 2.92 12 2.5 1.7
43 3 0 -3 43.679 87.357 0.448 2.91 6 3.6 1.8
44 3 0 3 43.679 87.357 0.448 2.91 6 9.6 12.4
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 10.422 20.843 4.25825 744.3 19.7 19.8 5.6
2 1 0 1 13.309 26.618 3.34607 3776.9 100.0 100.0 5.6
3 1 1 0 18.259 36.518 2.4585 279.5 7.4 7.3 5.7
4 1 0 2 19.716 39.432 2.28327 280.6 7.4 7.3 5.7
5 1 1 1 20.13 40.259 2.23823 126.4 3.3 3.3 5.7
6 2 0 0 21.21 42.419 2.12912 209.9 5.6 5.5 5.7
7 2 0 1 22.879 45.759 1.98122 129.0 3.4 3.4 5.7
8 1 1 2 25.048 50.097 1.81934 522.6 13.8 13.5 5.7
9 2 0 2 27.413 54.827 1.67304 162.9 4.3 4.2 5.8
10 1 0 3 27.637 55.274 1.66056 69.3 1.8 1.8 5.8
11 2 1 1 29.955 59.911 1.54265 392.0 10.4 10.0 5.8
12 1 1 3 31.987 63.975 1.45409 75.8 2.0 1.9 5.9
13 2 1 2 33.842 67.684 1.38315 250.6 6.6 6.3 5.9
14 2 0 3 34.04 68.079 1.37608 302.0 8.0 7.6 5.9
15 3 0 1 34.128 68.256 1.37295 187.7 5.0 4.7 5.9
16 1 0 4 36.695 73.391 1.28904 101.4 2.7 2.5 6.0
17 3 0 2 37.796 75.592 1.25688 129.9 3.4 3.2 6.0
18 2 2 0 38.802 77.603 1.22925 69.6 1.8 1.7 6.0
19 2 1 3 39.903 79.805 1.20078 143.4 3.8 3.5 6.0
20 2 2 1 39.986 79.972 1.1987 38.9 1.0 1.0 6.0
21 1 1 4 40.543 81.086 1.18502 119.6 3.2 2.9 6.1
22 3 1 0 40.709 81.417 1.18103 132.6 3.5 3.3 6.1
23 3 1 1 41.88 83.76 1.15385 89.4 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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