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 ***
***********************
BICCHULITE
2, Ga-analogue
Ca(8)[Ga(2)SiO(6)](4)(OH)(8)
Cubic I 4(-)3m Z = 1
I4(-)3m
28 .4 .1999
Ref.Str.:
N. Binsted, S.E. Dann, M.J. Pack and M.T. Weller (1998)
* Acta Cryst., B54, 558-563
Reserv:
Neutron Powder Diffraction Refinement. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 8.9346 alpha = 90.0
b = 8.9346 beta = 90.0
c = 8.9346 gamma = 90.0
Unit cell volume (cub. angs.) = 713.22
Molar volume ( cub.cm/mol.) = 429.6
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.25 0.5 0.0 0.0 Ga = 0.67, Si = 0.33
2 0.1399 0.1399 0.4131 0.0 O = 1.00
3 0.1418 0.1418 0.1418 0.0 Ca = 1.00
4 0.3837 0.3837 0.3837 0.0 O = 1.00
5 0.312 0.312 0.359 0.0 H = 0.33, H = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.25 0.5 0.0
2 2 0.1399 0.1399 0.4131
3 3 0.1418 0.1418 0.1418
4 4 0.3837 0.3837 0.3837
5 5 0.312 0.312 0.359
6 1 0.25 0.0 0.5
7 2 0.3601 0.3601 0.9131
8 3 0.3582 0.3582 0.6418
9 4 0.1163 0.1163 0.8837
10 5 0.188 0.188 0.859
11 1 0.5 0.75 0.0
12 1 0.75 0.5 0.0
13 1 0.5 0.25 0.0
14 2 0.1399 0.8601 0.5869
15 2 0.8601 0.8601 0.4131
16 2 0.8601 0.1399 0.5869
17 3 0.1418 0.8582 0.8582
18 3 0.8582 0.8582 0.1418
19 3 0.8582 0.1418 0.8582
20 4 0.3837 0.6163 0.6163
21 4 0.6163 0.6163 0.3837
22 4 0.6163 0.3837 0.6163
23 5 0.312 0.688 0.641
24 5 0.688 0.688 0.359
25 5 0.688 0.312 0.641
26 1 0.0 0.75 0.5
27 1 0.75 0.0 0.5
28 1 0.0 0.25 0.5
29 2 0.3601 0.6399 0.0869
30 2 0.6399 0.6399 0.9131
31 2 0.6399 0.3601 0.0869
32 3 0.3582 0.6418 0.3582
33 3 0.6418 0.6418 0.6418
34 3 0.6418 0.3582 0.3582
35 4 0.1163 0.8837 0.1163
36 4 0.8837 0.8837 0.8837
37 4 0.8837 0.1163 0.1163
38 5 0.188 0.812 0.141
39 5 0.812 0.812 0.859
40 5 0.812 0.188 0.141
41 1 0.5 0.0 0.25
42 2 0.1399 0.4131 0.1399
43 2 0.4131 0.1399 0.1399
44 5 0.312 0.359 0.312
45 5 0.359 0.312 0.312
46 1 0.0 0.5 0.25
47 2 0.3601 0.9131 0.3601
48 2 0.9131 0.3601 0.3601
49 5 0.188 0.859 0.188
50 5 0.859 0.188 0.188
51 1 0.0 0.5 0.75
52 1 0.5 0.0 0.75
53 2 0.8601 0.5869 0.1399
54 2 0.5869 0.1399 0.8601
55 2 0.8601 0.4131 0.8601
56 2 0.4131 0.8601 0.8601
57 2 0.1399 0.5869 0.8601
58 2 0.5869 0.8601 0.1399
59 5 0.688 0.641 0.312
60 5 0.641 0.312 0.688
61 5 0.688 0.359 0.688
62 5 0.359 0.688 0.688
63 5 0.312 0.641 0.688
64 5 0.641 0.688 0.312
65 2 0.6399 0.0869 0.3601
66 2 0.0869 0.3601 0.6399
67 2 0.6399 0.9131 0.6399
68 2 0.9131 0.6399 0.6399
69 2 0.3601 0.0869 0.6399
70 2 0.0869 0.6399 0.3601
71 5 0.812 0.141 0.188
72 5 0.141 0.188 0.812
73 5 0.812 0.859 0.812
74 5 0.859 0.812 0.812
75 5 0.188 0.141 0.812
76 5 0.141 0.812 0.188
X-ray density (g/cm cub.) = 3.52
MU (1/cm) = 238.881 Mass attenuation coefficient (cm**2/g) = 67.865
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ga ,Si 2.376 4
1.77 2
1.77 2
1.77 2
1.77 2
2 O 3.264 7
3.0917 4
2.9429 2
2.9429 2
2.8637 2
2.8637 2
2.8637 2
2.8637 2
3 Ca 2.88 6
2.4241 2
2.3284 4
2.3284 4
2.3284 4
2.4241 2
2.4241 2
4 O 3.264 6
3.0917 2
2.939 4
2.939 4
2.939 4
3.0917 2
3.0917 2
5 H ,H 1.632 1
0.9325 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 1 1 0 7.003 14.006 0.079 131.58 12 40.4 507.0
2 2 0 0 9.929 19.858 0.112 64.35 6 66.7 338.0
3 1 1 2 12.191 24.383 0.137 41.97 24 116.6 2690.9
4 2 2 0 14.114 28.227 0.158 30.8 12 81.0 476.3
5 3 1 0 15.821 31.642 0.177 24.12 24 159.8 2905.9
6 2 2 2 17.377 34.753 0.194 19.68 8 237.0 1738.2
7 3 2 1 18.819 37.638 0.209 16.52 48 83.6 1088.7
8 4 0 0 20.173 40.346 0.224 14.16 6 27.1 12.3
9 1 1 4 21.455 42.91 0.237 12.34 24 118.4 816.4
10 3 3 0 21.455 42.91 0.237 12.34 12 58.1 98.4
11 4 2 0 22.678 45.357 0.25 10.89 24 81.8 343.9
12 3 3 2 23.852 47.704 0.262 9.71 24 70.0 224.9
13 2 2 4 24.983 49.967 0.274 8.74 24 85.2 299.7
14 4 3 1 26.079 52.157 0.285 7.93 48 44.6 149.0
15 5 1 0 26.079 52.157 0.285 7.93 24 81.9 250.6
16 5 2 1 28.178 56.356 0.307 6.65 48 71.8 323.3
17 4 4 0 29.189 58.378 0.317 6.14 12 359.4 1871.0
18 3 3 4 30.179 60.358 0.326 5.7 24 152.8 627.7
19 5 3 0 30.179 60.358 0.326 5.7 24 44.0 52.0
20 4 4 2 31.15 62.3 0.336 5.31 24 60.8 92.6
21 6 0 0 31.15 62.3 0.336 5.31 6 109.1 74.5
22 1 1 6 32.104 64.207 0.345 4.97 24 68.4 109.8
23 5 3 2 32.104 64.207 0.345 4.97 48 75.7 268.8
24 6 2 0 33.042 66.085 0.354 4.67 24 63.0 87.4
25 5 4 1 33.968 67.935 0.363 4.41 48 66.1 181.8
26 2 2 6 34.881 69.762 0.371 4.17 24 175.1 603.7
27 6 3 1 35.784 71.567 0.38 3.97 48 66.0 163.2
28 4 4 4 36.677 73.354 0.388 3.78 8 47.5 13.4
29 5 4 3 37.562 75.124 0.396 3.62 48 76.7 200.7
30 5 5 0 37.562 75.124 0.396 3.62 12 43.2 15.9
31 7 1 0 37.562 75.124 0.396 3.62 24 9.4 1.5
32 6 4 0 38.44 76.88 0.404 3.47 24 22.0 7.9
33 3 3 6 39.311 78.623 0.411 3.35 24 71.9 81.7
34 5 5 2 39.311 78.623 0.411 3.35 24 65.7 68.2
35 7 2 1 39.311 78.623 0.411 3.35 48 53.0 88.7
36 6 4 2 40.178 80.355 0.419 3.23 48 64.3 126.2
37 7 3 0 41.04 82.079 0.426 3.13 24 160.5 380.9
38 6 5 1 42.753 85.507 0.441 2.97 48 75.2 158.6
39 7 3 2 42.753 85.507 0.441 2.97 48 59.2 98.4
40 8 0 0 43.607 87.214 0.448 2.91 6 245.4 206.7
41 1 1 8 44.459 88.918 0.455 2.86 24 72.7 71.2
42 5 5 4 44.459 88.918 0.455 2.86 24 71.9 69.7
43 7 4 1 44.459 88.918 0.455 2.86 48 99.8 268.5
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 1 0 7.003 14.006 6.31772 507.0 17.4 17.7 5.6
2 2 0 0 9.929 19.858 4.4673 338.0 11.6 11.7 5.6
3 1 1 2 12.191 24.383 3.64754 2690.9 92.6 93.1 5.6
4 2 2 0 14.114 28.227 3.15886 476.3 16.4 16.4 5.6
5 3 1 0 15.821 31.642 2.82537 2905.9 100.0 100.0 5.6
6 2 2 2 17.377 34.753 2.5792 1738.2 59.8 59.7 5.7
7 3 2 1 18.819 37.638 2.38787 1088.7 37.5 37.3 5.7
8 1 1 4 21.455 42.91 2.10591 914.8 31.5 31.1 5.7
9 4 2 0 22.678 45.357 1.99784 343.9 11.8 11.7 5.7
10 3 3 2 23.852 47.704 1.90486 224.9 7.7 7.6 5.7
11 2 2 4 24.983 49.967 1.82377 299.7 10.3 10.1 5.7
12 5 1 0 26.079 52.157 1.75222 399.7 13.8 13.5 5.8
13 5 2 1 28.178 56.356 1.63123 323.3 11.1 10.8 5.8
14 4 4 0 29.189 58.378 1.57943 1871.0 64.4 62.5 5.8
15 3 3 4 30.179 60.358 1.53227 679.8 23.4 22.6 5.8
16 4 4 2 31.15 62.3 1.4891 167.1 5.8 5.5 5.8
17 5 3 2 32.104 64.207 1.44938 378.7 13.0 12.5 5.9
18 6 2 0 33.042 66.085 1.41268 87.4 3.0 2.9 5.9
19 5 4 1 33.968 67.935 1.37864 181.8 6.3 6.0 5.9
20 2 2 6 34.881 69.762 1.34694 603.7 20.8 19.8 5.9
21 6 3 1 35.784 71.567 1.31733 163.2 5.6 5.3 5.9
22 5 4 3 37.562 75.124 1.26354 218.1 7.5 7.1 6.0
23 7 2 1 39.311 78.623 1.21585 238.6 8.2 7.7 6.0
24 6 4 2 40.178 80.355 1.19394 126.2 4.3 4.1 6.0
25 7 3 0 41.04 82.079 1.17317 380.9 13.1 12.2 6.1
26 6 5 1 42.753 85.507 1.1347 257.0 8.8 8.1 6.1
27 8 0 0 43.607 87.214 1.11682 206.7 7.1 6.5 6.2
28 7 4 1 44.459 88.918 1.09977 409.4 14.1 12.9 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)
|