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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TRIDYMITE
5, high, f-silica
SiO(2)
Orthorhombic C 222(1) Z = 8
C222(1)
11 .6 .1993
Ref.Str.:
Dollase W.A. (1967)
* Acta Cryst., 23, 617-623
Reserv:
D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 8.74 alpha = 90.0
b = 5.04 beta = 90.0
c = 8.24 gamma = 90.0
Unit cell volume (cub. angs.) = 362.97
Molar volume ( cub.cm/mol.) = 27.33
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.1667 0.5 0.1875 0.0 Si = 1.00
2 0.3333 0.0 0.5 0.0 O = 1.00
3 0.0 0.5 0.25 0.0 O = 1.00
4 0.25 0.25 0.25 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.1667 0.5 0.1875
2 2 0.3333 0.0 0.5
3 3 0.0 0.5 0.25
4 4 0.25 0.25 0.25
5 1 0.8333 0.5 0.6875
6 2 0.6667 0.0 0.0
7 3 0.0 0.5 0.75
8 4 0.75 0.75 0.75
9 1 0.8333 0.5 0.3125
10 4 0.75 0.25 0.25
11 1 0.1667 0.5 0.8125
12 4 0.25 0.75 0.75
13 1 0.3333 0.0 0.6875
14 2 0.1667 0.5 0.0
15 3 0.5 0.0 0.75
16 4 0.25 0.25 0.75
17 1 0.6667 0.0 0.1875
18 2 0.8333 0.5 0.5
19 3 0.5 0.0 0.25
20 4 0.75 0.75 0.25
21 1 0.6667 0.0 0.8125
22 4 0.75 0.25 0.75
23 1 0.3333 0.0 0.3125
24 4 0.25 0.75 0.25
X-ray density (g/cm cub.) = 2.2
MU (1/cm) = 75.735 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
1.5453 3
1.5437 4
1.545 2
1.5437 4
2 O 3.264 6
2.5222 4
2.5222 4
2.5232 3
2.5222 4
2.5232 3
2.5222 4
3 O 3.264 6
2.5223 4
2.5223 4
2.5232 2
2.5232 2
2.5223 4
2.5223 4
4 O 3.264 6
2.5222 2
2.5223 3
2.5222 2
2.5223 3
2.52 4
2.52 4
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 2 0 0 10.152 20.305 0.114 61.46 2 90.5 764.0
2 1 1 0 10.162 20.323 0.115 61.34 4 90.4 1522.2
3 0 0 2 10.775 21.551 0.121 54.31 2 122.5 1237.9
4 2 0 1 11.509 23.018 0.13 47.35 4 54.4 425.3
5 1 1 1 11.517 23.034 0.13 47.28 8 54.4 849.5
6 2 0 2 14.889 29.778 0.167 27.48 4 42.5 151.0
7 1 1 2 14.896 29.791 0.167 27.45 8 42.5 301.3
8 3 1 0 17.782 35.564 0.198 18.71 4 79.7 361.3
9 0 2 0 17.798 35.597 0.198 18.67 2 79.7 180.2
10 3 1 1 18.625 37.251 0.207 16.9 8 0.0 0.0
11 0 2 1 18.641 37.282 0.207 16.87 4 0.0 0.0
12 2 0 3 19.344 38.688 0.215 15.55 4 43.1 87.6
13 1 1 3 19.349 38.698 0.215 15.54 8 43.1 175.2
14 4 0 0 20.642 41.284 0.229 13.45 2 14.3 4.1
15 2 2 0 20.662 41.323 0.229 13.43 4 14.1 8.1
16 3 1 2 20.982 41.964 0.232 12.97 8 12.0 11.3
17 0 2 2 20.996 41.993 0.233 12.95 4 12.0 5.7
18 4 0 1 21.39 42.78 0.237 12.42 4 42.3 67.4
19 2 2 1 21.409 42.818 0.237 12.4 8 42.2 134.2
20 0 0 4 21.958 43.915 0.243 11.71 2 79.5 112.5
21 4 0 2 23.518 47.036 0.259 10.03 4 40.7 50.3
22 2 2 2 23.536 47.071 0.259 10.01 8 40.6 100.2
23 2 0 4 24.418 48.835 0.268 9.21 4 27.5 21.1
24 1 1 4 24.422 48.844 0.268 9.21 8 27.5 42.2
25 3 1 3 24.496 48.991 0.269 9.14 8 0.0 0.0
26 0 2 3 24.508 49.017 0.269 9.13 4 0.0 0.0
27 4 0 3 26.774 53.548 0.292 7.47 4 40.3 36.7
28 2 2 3 26.79 53.58 0.293 7.46 8 40.2 73.2
29 5 1 0 27.802 55.604 0.303 6.86 4 58.5 71.3
30 4 2 0 27.813 55.627 0.303 6.85 4 58.4 70.9
31 1 3 0 27.833 55.666 0.303 6.84 4 58.4 70.9
32 5 1 1 28.404 56.809 0.309 6.53 8 36.2 51.9
33 4 2 1 28.416 56.832 0.309 6.52 8 36.2 52.0
34 1 3 1 28.435 56.87 0.309 6.51 8 36.2 51.8
35 3 1 4 28.868 57.735 0.313 6.3 8 0.0 0.0
36 0 2 4 28.879 57.758 0.313 6.29 4 0.0 0.0
37 2 0 5 29.969 59.938 0.324 5.79 4 65.9 76.4
38 1 1 5 29.973 59.946 0.324 5.79 8 65.9 152.8
39 5 1 2 30.165 60.33 0.326 5.7 8 30.9 33.0
40 4 2 2 30.176 60.352 0.326 5.7 8 30.8 32.8
41 1 3 2 30.194 60.389 0.326 5.69 8 30.8 32.8
42 4 0 4 30.924 61.848 0.334 5.4 4 37.3 22.7
43 2 2 4 30.939 61.877 0.334 5.39 8 37.2 45.4
44 6 0 0 31.924 63.848 0.343 5.03 2 64.2 31.5
45 3 3 0 31.956 63.913 0.344 5.02 4 64.2 62.8
46 6 0 1 32.479 64.959 0.349 4.85 4 0.0 0.0
47 3 3 1 32.511 65.022 0.349 4.84 8 0.0 0.0
48 5 1 3 32.972 65.945 0.353 4.69 8 38.6 42.4
49 4 2 3 32.983 65.966 0.353 4.69 8 38.6 42.5
50 1 3 3 33.0 66.001 0.354 4.68 8 38.6 42.4
51 3 1 5 33.94 67.88 0.362 4.41 8 0.0 0.0
52 0 2 5 33.951 67.901 0.363 4.41 4 0.0 0.0
53 6 0 2 34.116 68.233 0.364 4.37 4 17.1 3.9
54 0 0 6 34.117 68.234 0.364 4.37 2 17.1 1.9
55 3 3 2 34.147 68.295 0.364 4.36 8 17.1 7.7
56 4 0 5 35.834 71.669 0.38 3.95 4 60.3 43.6
57 2 2 5 35.848 71.696 0.38 3.95 8 60.2 87.1
58 2 0 6 36.01 72.02 0.382 3.92 4 15.2 2.7
59 1 1 6 36.014 72.027 0.382 3.92 8 15.2 5.5
60 5 1 4 36.712 73.424 0.388 3.77 8 19.0 8.3
61 4 2 4 36.722 73.445 0.388 3.77 8 19.0 8.2
62 1 3 4 36.739 73.478 0.388 3.77 8 19.0 8.2
63 6 0 3 36.767 73.534 0.389 3.76 4 0.1 0.0
64 3 3 3 36.797 73.594 0.389 3.76 8 0.0 0.0
65 6 2 0 37.646 75.292 0.396 3.6 4 109.4 131.0
66 0 4 0 37.686 75.372 0.397 3.6 2 109.4 65.3
67 6 2 1 38.163 76.325 0.401 3.52 8 0.0 0.0
68 0 4 1 38.202 76.404 0.401 3.51 4 0.0 0.0
69 7 1 0 39.463 78.926 0.413 3.32 4 47.0 22.3
70 5 3 0 39.489 78.978 0.413 3.32 4 47.2 22.4
71 2 4 0 39.512 79.024 0.413 3.32 4 47.1 22.3
72 3 1 6 39.69 79.38 0.415 3.29 8 65.0 84.4
73 6 2 2 39.699 79.399 0.415 3.29 8 64.9 84.4
74 0 2 6 39.7 79.4 0.415 3.29 4 64.9 42.2
75 0 4 2 39.738 79.477 0.415 3.29 4 64.9 42.1
76 7 1 1 39.972 79.944 0.417 3.26 8 29.5 17.2
77 5 3 1 39.998 79.996 0.417 3.25 8 29.4 17.1
78 2 4 1 40.021 80.042 0.417 3.25 8 29.4 17.1
79 6 0 4 40.364 80.728 0.42 3.21 4 0.0 0.0
80 3 3 4 40.393 80.787 0.421 3.21 8 0.0 0.0
81 5 1 5 41.323 82.647 0.429 3.1 8 55.8 58.7
82 4 2 5 41.333 82.666 0.429 3.1 8 55.9 58.8
83 1 3 5 41.349 82.699 0.429 3.1 8 55.8 58.7
84 4 0 6 41.489 82.977 0.43 3.09 4 59.8 33.5
85 7 1 2 41.491 82.983 0.43 3.09 8 25.9 12.6
86 2 2 6 41.502 83.003 0.43 3.09 8 59.8 67.0
87 5 3 2 41.517 83.034 0.43 3.08 8 26.0 12.6
88 2 4 2 41.54 83.079 0.43 3.08 8 25.9 12.6
89 6 2 3 42.229 84.457 0.436 3.02 8 0.1 0.0
90 0 4 3 42.267 84.534 0.437 3.01 4 0.0 0.0
91 2 0 7 42.663 85.327 0.44 2.98 4 9.3 0.8
92 1 1 7 42.667 85.333 0.44 2.98 8 9.3 1.6
93 7 1 3 44.003 88.007 0.451 2.88 8 35.4 22.0
94 5 3 3 44.029 88.058 0.451 2.88 8 35.4 21.9
95 2 4 3 44.051 88.103 0.451 2.88 8 35.4 21.9
96 8 0 0 44.835 89.669 0.458 2.84 2 1.4 0.0
97 4 4 0 44.886 89.772 0.458 2.83 4 1.3 0.0
98 6 0 5 44.891 89.781 0.458 2.83 4 0.1 0.0
99 3 3 5 44.919 89.839 0.458 2.83 8 0.0 0.0
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 1 1 0 10.162 20.323 4.36607 2286.2 100.0 100.0 5.6
2 0 0 2 10.775 21.551 4.12 1237.9 54.1 54.1 5.6
3 1 1 1 11.517 23.034 3.85796 1274.8 55.8 55.7 5.6
4 1 1 2 14.896 29.791 2.9965 452.3 19.8 19.6 5.6
5 3 1 0 17.782 35.564 2.52226 541.5 23.7 23.4 5.7
6 1 1 3 19.349 38.698 2.32488 262.8 11.5 11.3 5.7
7 2 2 1 21.409 42.818 2.11024 201.6 8.8 8.7 5.7
8 0 0 4 21.958 43.915 2.06 112.5 4.9 4.8 5.7
9 2 2 2 23.536 47.071 1.92898 150.5 6.6 6.4 5.7
10 1 1 4 24.422 48.844 1.86304 63.4 2.8 2.7 5.7
11 2 2 3 26.79 53.58 1.709 110.0 4.8 4.7 5.8
12 5 1 0 27.802 55.604 1.65149 142.3 6.2 6.0 5.8
13 1 3 0 27.833 55.666 1.6498 70.9 3.1 3.0 5.8
14 4 2 1 28.416 56.832 1.61869 155.7 6.8 6.6 5.8
15 1 1 5 29.973 59.946 1.54182 229.1 10.0 9.6 5.8
16 5 1 2 30.165 60.33 1.53292 65.8 2.9 2.8 5.8
17 1 3 2 30.194 60.389 1.53157 32.8 1.4 1.4 5.8
18 2 2 4 30.939 61.877 1.49825 68.1 3.0 2.9 5.8
19 6 0 0 31.924 63.848 1.45667 31.5 1.4 1.3 5.9
20 3 3 0 31.956 63.913 1.45536 62.8 2.7 2.6 5.9
21 4 2 3 32.983 65.966 1.41495 127.2 5.6 5.3 5.9
22 2 2 5 35.848 71.696 1.31529 130.7 5.7 5.4 5.9
23 5 1 4 36.712 73.424 1.28853 24.7 1.1 1.0 6.0
24 6 2 0 37.646 75.292 1.26113 131.0 5.7 5.4 6.0
25 0 4 0 37.686 75.372 1.26 65.3 2.9 2.7 6.0
26 5 3 0 39.489 78.978 1.21127 67.1 2.9 2.7 6.0
27 3 1 6 39.69 79.38 1.20613 210.9 9.2 8.6 6.0
28 0 4 2 39.738 79.477 1.20491 42.1 1.8 1.7 6.0
29 7 1 1 39.972 79.944 1.19904 34.4 1.5 1.4 6.0
30 4 2 5 41.333 82.666 1.16632 176.2 7.7 7.1 6.1
31 2 2 6 41.502 83.003 1.16244 125.7 5.5 5.1 6.1
32 7 1 3 44.003 88.007 1.1088 43.9 1.9 1.7 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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