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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INDIALITE
5, t-beryl, syn, DF
Mg(2)Bi(0.168)Al(4)Si(5)O(18)
Hexagonal P 6/mcc Z = 2
P6/mcc
2 .11 .11
Ref.Str.:
Schwartz K.B., Leong D.B., McConville R.L. (1994)
* Phys. Chem. Minerals, 20, 563-574
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.785 alpha = 90.0
b = 9.785 beta = 90.0
c = 9.3495 gamma = 120.0
Unit cell volume (cub. angs.) = 775.25
Molar volume ( cub.cm/mol.) = 233.48
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.5 0.5 0.25 0.0 Al = 0.67, Si = 0.33
2 0.3717 0.2661 0.0 0.0 Si = 0.67, Al = 0.33
3 0.3333 0.6667 0.25 0.0 Mg = 1.00
4 0.4855 0.3496 0.1443 0.0 O = 1.00
5 0.2303 0.3086 0.0 0.0 O = 1.00
6 0.0 0.0 0.25 0.0 Bi = 0.11, Bi = 0.0
7 0.0 0.0 0.0 0.0 Bi = 0.06, Bi = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.5 0.5 0.25
2 2 0.3717 0.2661 0.0
3 3 0.3333 0.6667 0.25
4 4 0.4855 0.3496 0.1443
5 5 0.2303 0.3086 0.0
6 6 0.0 0.0 0.25
7 7 0.0 0.0 0.0
8 1 0.5 0.0 0.25
9 1 0.0 0.5 0.25
10 2 0.7339 0.1056 0.0
11 2 0.8944 0.6283 0.0
12 4 0.6504 0.1359 0.1443
13 4 0.8641 0.5145 0.1443
14 5 0.6914 0.9217 0.0
15 5 0.0783 0.7697 0.0
16 2 0.6283 0.7339 0.0
17 3 0.6667 0.3333 0.25
18 4 0.5145 0.6503 0.1443
19 5 0.7697 0.6914 0.0
20 2 0.2661 0.8944 0.0
21 2 0.1056 0.3717 0.0
22 4 0.3496 0.8641 0.1443
23 4 0.1359 0.4855 0.1443
24 5 0.3086 0.0783 0.0
25 5 0.9217 0.2303 0.0
26 1 0.5 0.0 0.75
27 2 0.3717 0.1056 0.5
28 3 0.3333 0.6667 0.75
29 4 0.4855 0.1359 0.6443
30 5 0.2303 0.9217 0.5
31 6 0.0 0.0 0.75
32 7 0.0 0.0 0.5
33 1 0.5 0.5 0.75
34 1 0.0 0.5 0.75
35 2 0.7339 0.6283 0.5
36 2 0.8944 0.2661 0.5
37 4 0.6504 0.5145 0.6443
38 4 0.8641 0.3497 0.6443
39 5 0.6914 0.7697 0.5
40 5 0.0783 0.3086 0.5
41 2 0.6283 0.8944 0.5
42 3 0.6667 0.3333 0.75
43 4 0.5145 0.8641 0.6443
44 5 0.7697 0.0783 0.5
45 2 0.2661 0.3717 0.5
46 2 0.1056 0.7339 0.5
47 4 0.3496 0.4855 0.6443
48 4 0.1359 0.6503 0.6443
49 5 0.3086 0.2303 0.5
50 5 0.9217 0.6914 0.5
51 4 0.4855 0.3496 0.8557
52 4 0.6504 0.1359 0.8557
53 4 0.8641 0.5145 0.8557
54 4 0.5145 0.6503 0.8557
55 4 0.3496 0.8641 0.8557
56 4 0.1359 0.4855 0.8557
57 4 0.4855 0.1359 0.3557
58 4 0.6504 0.5145 0.3557
59 4 0.8641 0.3497 0.3557
60 4 0.5145 0.8641 0.3557
61 4 0.3496 0.4855 0.3557
62 4 0.1359 0.6503 0.3557
X-ray density (g/cm cub.) = 2.66
MU (1/cm) = 177.045 Mass attenuation coefficient (cm**2/g) = 66.674
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Al ,Si 2.316 4
1.7184 4
1.7184 4
1.7183 4
1.7183 4
2 Si ,Al 2.316 4
1.679 4
1.6318 5
1.6196 5
1.679 4
3 Mg 2.52 6
2.1038 4
2.1038 4
2.1038 4
2.1037 4
2.1039 4
2.1037 4
4 O 3.264 9
2.6864 5
3.2169 4
3.2169 4
2.8116 4
2.6964 5
2.6985 4
2.8776 4
2.5507 4
3.0349 4
5 O 3.264 6
2.6864 4
2.6965 4
2.7187 5
2.7189 5
2.6864 4
2.6965 4
6 Bi ,Bi 3.072 0
7 Bi ,Bi 3.072 6
2.7188 5
2.7188 5
2.7188 5
2.7188 5
2.7188 5
2.7188 5
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 0 0 6.059 12.118 0.059 176.54 6 58.0 593.8
2 1 1 0 10.534 21.068 0.102 56.93 6 39.4 88.1
3 0 0 2 11.031 22.062 0.107 51.73 2 67.7 78.8
4 2 0 0 12.187 24.374 0.118 42.0 6 34.2 49.0
5 1 0 2 12.622 25.244 0.122 39.02 12 64.8 327.0
6 1 1 2 15.346 30.691 0.148 25.76 12 101.1 526.1
7 2 1 0 16.216 32.433 0.156 22.87 12 32.0 46.8
8 2 0 2 16.554 33.107 0.159 21.87 12 116.5 592.9
9 2 1 1 17.169 34.339 0.165 20.2 24 92.4 689.1
10 3 0 0 18.461 36.922 0.177 17.23 6 40.8 28.6
11 2 1 2 19.787 39.574 0.189 14.78 24 51.4 155.8
12 2 2 0 21.447 42.895 0.204 12.35 6 83.9 86.8
13 3 0 2 21.714 43.428 0.207 12.01 12 24.3 14.2
14 3 1 0 22.369 44.739 0.213 11.23 12 34.4 26.6
15 0 0 4 22.5 44.999 0.214 11.09 2 173.5 111.1
16 3 1 1 23.105 46.21 0.219 10.44 24 25.0 26.1
17 1 0 4 23.389 46.777 0.222 10.16 12 35.9 26.1
18 2 1 3 23.607 47.213 0.224 9.95 24 26.6 28.0
19 2 2 2 24.373 48.747 0.231 9.25 12 52.1 50.1
20 4 0 0 24.974 49.949 0.236 8.75 6 2.9 0.1
21 1 1 4 25.094 50.188 0.237 8.66 12 24.9 10.7
22 3 1 2 25.212 50.424 0.238 8.56 24 43.5 64.7
23 2 0 4 25.915 51.831 0.244 8.04 12 10.5 1.8
24 3 2 0 27.393 54.786 0.257 7.09 12 34.1 16.4
25 4 0 2 27.616 55.232 0.259 6.96 12 55.6 42.9
26 3 2 1 28.03 56.06 0.263 6.73 24 21.6 12.5
27 2 1 4 28.277 56.555 0.265 6.6 24 0.3 0.0
28 3 1 3 28.468 56.936 0.266 6.5 24 62.1 99.9
29 4 1 0 28.928 57.855 0.27 6.27 12 79.6 79.3
30 4 1 1 29.543 59.086 0.276 5.98 24 42.3 42.8
31 3 0 4 29.782 59.564 0.278 5.87 12 94.8 105.3
32 3 2 2 29.887 59.774 0.279 5.82 24 9.7 2.2
33 4 1 2 31.344 62.688 0.291 5.24 24 34.1 24.3
34 5 0 0 31.854 63.709 0.295 5.06 6 101.2 51.7
35 2 2 4 31.957 63.914 0.296 5.02 12 162.0 263.2
36 3 1 4 32.663 65.327 0.302 4.79 24 8.4 1.4
37 3 2 3 32.838 65.677 0.303 4.73 24 34.4 22.4
38 3 3 0 33.262 66.524 0.307 4.61 6 49.1 11.1
39 2 1 5 33.635 67.27 0.31 4.5 24 25.9 12.0
40 4 2 0 33.954 67.909 0.312 4.41 12 82.7 60.3
41 5 0 2 34.151 68.302 0.314 4.36 12 10.2 0.9
42 4 1 3 34.225 68.45 0.314 4.34 24 71.8 89.2
43 4 2 1 34.518 69.036 0.317 4.26 24 3.2 0.2
44 4 0 4 34.738 69.476 0.319 4.21 12 54.2 24.7
45 0 0 6 35.031 70.061 0.321 4.14 2 120.6 20.0
46 3 3 2 35.513 71.026 0.325 4.03 12 62.2 31.1
47 1 0 6 35.707 71.414 0.326 3.98 12 15.1 1.8
48 5 1 0 35.993 71.987 0.329 3.92 12 2.5 0.0
49 4 2 2 36.185 72.37 0.33 3.88 24 7.2 0.8
50 5 1 1 36.543 73.086 0.333 3.81 24 13.7 2.8
51 3 2 4 36.758 73.516 0.335 3.77 24 47.2 33.5
52 1 1 6 37.044 74.088 0.337 3.71 12 68.8 35.1
53 3 1 5 37.682 75.363 0.342 3.6 24 24.6 8.7
54 2 0 6 37.706 75.411 0.342 3.59 12 67.0 32.2
55 4 1 4 38.081 76.162 0.345 3.53 24 3.3 0.2
56 5 1 2 38.174 76.349 0.345 3.52 24 59.6 49.9
57 4 2 3 38.9 77.799 0.351 3.4 24 20.1 5.5
58 6 0 0 39.295 78.59 0.354 3.35 6 91.7 28.1
59 2 1 6 39.668 79.337 0.357 3.3 24 50.3 33.3
60 4 3 0 39.945 79.89 0.359 3.26 12 2.1 0.0
61 4 3 1 40.477 80.954 0.363 3.2 24 2.8 0.1
62 5 0 4 40.685 81.37 0.364 3.17 12 17.1 1.9
63 5 1 3 40.846 81.692 0.366 3.15 24 11.6 1.7
64 3 0 6 40.963 81.925 0.366 3.14 12 4.9 0.2
65 5 2 0 41.237 82.474 0.368 3.11 12 89.3 49.6
66 6 0 2 41.421 82.842 0.37 3.09 12 143.0 126.2
67 3 2 5 41.583 83.166 0.371 3.08 24 23.2 6.6
68 5 2 1 41.765 83.531 0.372 3.06 24 69.5 59.0
69 3 3 4 41.973 83.945 0.374 3.04 12 7.4 0.3
70 4 3 2 42.064 84.127 0.375 3.03 24 4.8 0.3
71 4 2 4 42.614 85.228 0.378 2.98 24 97.6 113.5
72 4 1 5 42.866 85.731 0.38 2.96 24 49.9 29.4
73 2 2 6 42.889 85.778 0.38 2.96 12 76.7 34.8
74 5 2 2 43.345 86.689 0.384 2.93 24 45.8 24.6
75 3 1 6 43.529 87.057 0.385 2.92 24 44.6 23.2
76 6 1 0 43.801 87.602 0.387 2.9 12 20.8 2.5
77 6 1 1 44.326 88.651 0.391 2.86 24 0.9 0.0
78 5 1 4 44.532 89.063 0.392 2.85 24 37.2 15.8
79 4 3 3 44.691 89.382 0.393 2.84 24 72.7 60.0
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 6.059 12.118 8.47406 593.8 86.2 87.6 5.6
2 1 1 0 10.534 21.068 4.8925 88.1 12.8 12.9 5.6
3 0 0 2 11.031 22.062 4.67475 78.8 11.4 11.6 5.6
4 2 0 0 12.187 24.374 4.23703 49.0 7.1 7.2 5.6
5 1 0 2 12.622 25.244 4.09323 327.0 47.5 47.8 5.6
6 1 1 2 15.346 30.691 3.37991 526.1 76.3 76.6 5.6
7 2 1 0 16.216 32.433 3.20289 46.8 6.8 6.8 5.6
8 2 0 2 16.554 33.107 3.1394 592.9 86.0 86.1 5.6
9 2 1 1 17.169 34.339 3.03003 689.1 100.0 100.0 5.7
10 3 0 0 18.461 36.922 2.82469 28.6 4.1 4.1 5.7
11 2 1 2 19.787 39.574 2.64222 155.8 22.6 22.5 5.7
12 2 2 0 21.447 42.895 2.44625 86.8 12.6 12.5 5.7
13 3 0 2 21.714 43.428 2.41761 14.2 2.1 2.0 5.7
14 3 1 0 22.369 44.739 2.35028 26.6 3.9 3.8 5.7
15 0 0 4 22.5 44.999 2.33737 111.1 16.1 15.9 5.7
16 3 1 1 23.105 46.21 2.27937 26.1 3.8 3.7 5.7
17 1 0 4 23.389 46.777 2.25323 26.1 3.8 3.7 5.7
18 2 1 3 23.607 47.213 2.23362 28.0 4.1 4.0 5.7
19 2 2 2 24.373 48.747 2.16743 50.1 7.3 7.2 5.7
20 1 1 4 25.094 50.188 2.10905 10.7 1.6 1.5 5.7
21 3 1 2 25.212 50.424 2.09983 64.7 9.4 9.2 5.8
22 3 2 0 27.393 54.786 1.94408 16.4 2.4 2.3 5.8
23 4 0 2 27.616 55.232 1.92961 42.9 6.2 6.1 5.8
24 3 2 1 28.03 56.06 1.90337 12.5 1.8 1.8 5.8
25 3 1 3 28.468 56.936 1.87649 99.9 14.5 14.1 5.8
26 4 1 0 28.928 57.855 1.84919 79.3 11.5 11.2 5.8
27 4 1 1 29.543 59.086 1.81405 42.8 6.2 6.0 5.8
28 3 0 4 29.782 59.564 1.80079 105.3 15.3 14.8 5.8
29 4 1 2 31.344 62.688 1.71955 24.3 3.5 3.4 5.8
30 5 0 0 31.854 63.709 1.69481 51.7 7.5 7.2 5.9
31 2 2 4 31.957 63.914 1.68995 263.2 38.2 36.9 5.9
32 3 2 3 32.838 65.677 1.64947 22.4 3.3 3.1 5.9
33 3 3 0 33.262 66.524 1.63083 11.1 1.6 1.5 5.9
34 2 1 5 33.635 67.27 1.61484 12.0 1.7 1.7 5.9
35 4 2 0 33.954 67.909 1.60145 60.3 8.7 8.4 5.9
36 4 1 3 34.225 68.45 1.59031 89.2 12.9 12.4 5.9
37 4 0 4 34.738 69.476 1.5697 24.7 3.6 3.4 5.9
38 0 0 6 35.031 70.061 1.55825 20.0 2.9 2.8 5.9
39 3 3 2 35.513 71.026 1.53982 31.1 4.5 4.3 5.9
40 3 2 4 36.758 73.516 1.49466 33.5 4.9 4.6 6.0
41 1 1 6 37.044 74.088 1.48476 35.1 5.1 4.8 6.0
42 2 0 6 37.706 75.411 1.46248 40.9 5.9 5.6 6.0
43 5 1 2 38.174 76.349 1.44722 49.9 7.2 6.8 6.0
44 6 0 0 39.295 78.59 1.41234 28.1 4.1 3.8 6.0
45 2 1 6 39.668 79.337 1.40122 33.3 4.8 4.5 6.0
46 5 2 0 41.237 82.474 1.35694 49.6 7.2 6.7 6.1
47 6 0 2 41.421 82.842 1.35199 126.2 18.3 17.0 6.1
48 5 2 1 41.765 83.531 1.34287 59.0 8.6 8.0 6.1
49 4 2 4 42.614 85.228 1.32111 113.5 16.5 15.2 6.1
50 2 2 6 42.889 85.778 1.31426 64.2 9.3 8.6 6.1
51 5 2 2 43.345 86.689 1.30315 24.6 3.6 3.3 6.1
52 3 1 6 43.529 87.057 1.29873 23.2 3.4 3.1 6.1
53 5 1 4 44.532 89.063 1.27543 15.8 2.3 2.1 6.2
54 4 3 3 44.691 89.382 1.27184 60.0 8.7 8.0 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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