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
4, t-beryl, syn
Mg(2)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 = 9.7815 alpha = 90.0
b = 9.7815 beta = 90.0
c = 9.3537 gamma = 120.0
Unit cell volume (cub. angs.) = 775.04
Molar volume ( cub.cm/mol.) = 233.42
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 0.3766 0.2671 0.0 0.0 Si = 0.67, Al = 0.33
3 0.3333 0.6667 0.25 0.0 Mg = 1.00
4 0.4885 0.3489 0.1426 0.0 O = 1.00
5 0.23 0.3093 0.0 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.5 0.5 0.25
2 2 0.3766 0.2671 0.0
3 3 0.3333 0.6667 0.25
4 4 0.4885 0.3489 0.1426
5 5 0.23 0.3093 0.0
6 1 0.5 0.0 0.25
7 1 0.0 0.5 0.25
8 2 0.7329 0.1095 0.0
9 2 0.8905 0.6234 0.0
10 4 0.6511 0.1396 0.1426
11 4 0.8604 0.5115 0.1426
12 5 0.6907 0.9207 0.0
13 5 0.0793 0.77 0.0
14 2 0.6234 0.7329 0.0
15 3 0.6667 0.3333 0.25
16 4 0.5115 0.6511 0.1426
17 5 0.77 0.6907 0.0
18 2 0.2671 0.8905 0.0
19 2 0.1095 0.3766 0.0
20 4 0.3489 0.8604 0.1426
21 4 0.1396 0.4885 0.1426
22 5 0.3093 0.0793 0.0
23 5 0.9207 0.23 0.0
24 1 0.5 0.0 0.75
25 2 0.3766 0.1095 0.5
26 3 0.3333 0.6667 0.75
27 4 0.4885 0.1396 0.6426
28 5 0.23 0.9207 0.5
29 1 0.5 0.5 0.75
30 1 0.0 0.5 0.75
31 2 0.7329 0.6234 0.5
32 2 0.8905 0.2671 0.5
33 4 0.6511 0.5115 0.6426
34 4 0.8604 0.3489 0.6426
35 5 0.6907 0.77 0.5
36 5 0.0793 0.3093 0.5
37 2 0.6234 0.8905 0.5
38 3 0.6667 0.3333 0.75
39 4 0.5115 0.8604 0.6426
40 5 0.77 0.0793 0.5
41 2 0.2671 0.3766 0.5
42 2 0.1095 0.7329 0.5
43 4 0.3489 0.4885 0.6426
44 4 0.1396 0.6511 0.6426
45 5 0.3093 0.23 0.5
46 5 0.9207 0.6907 0.5
47 4 0.4885 0.3489 0.8574
48 4 0.6511 0.1396 0.8574
49 4 0.8604 0.5115 0.8574
50 4 0.5115 0.6511 0.8574
51 4 0.3489 0.8604 0.8574
52 4 0.1396 0.4885 0.8574
53 4 0.4885 0.1396 0.3574
54 4 0.6511 0.5115 0.3574
55 4 0.8604 0.3489 0.3574
56 4 0.5115 0.8604 0.3574
57 4 0.3489 0.4885 0.3574
58 4 0.1396 0.6511 0.3574
X-ray density (g/cm cub.) = 2.51
MU (1/cm) = 125.056 Mass attenuation coefficient (cm**2/g) = 49.908
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Al ,Si 2.316 4
1.7436 4
1.7436 4
1.7435 4
1.7435 4
2 Si ,Al 2.316 4
1.6558 4
1.6789 5
1.6119 5
1.6558 4
3 Mg 2.52 6
2.0821 4
2.0821 4
2.0821 4
2.082 4
2.0822 4
2.082 4
4 O 3.264 9
2.7098 5
3.1587 4
3.1587 4
2.8501 4
2.6801 5
2.6677 4
2.8685 4
2.5625 4
3.1032 4
5 O 3.264 6
2.7098 4
2.6803 4
2.7217 5
2.7219 5
2.7098 4
2.6803 4
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 6.061 12.122 0.059 176.41 6 88.7 1386.2
2 1 1 0 10.538 21.076 0.102 56.89 6 60.0 204.2
3 0 0 2 11.026 22.052 0.107 51.78 2 78.4 106.1
4 2 0 0 12.192 24.383 0.118 41.97 6 6.2 1.6
5 1 0 2 12.619 25.238 0.122 39.04 12 68.9 369.9
6 1 1 2 15.345 30.689 0.148 25.76 12 93.5 449.4
7 2 1 0 16.222 32.445 0.156 22.85 12 10.6 5.1
8 2 0 2 16.554 33.107 0.159 21.87 12 108.1 510.3
9 2 1 1 17.174 34.349 0.165 20.19 24 93.5 705.5
10 3 0 0 18.468 36.936 0.177 17.22 6 9.5 1.5
11 2 1 2 19.789 39.578 0.189 14.78 24 61.5 223.1
12 2 2 0 21.455 42.911 0.204 12.34 6 59.2 43.2
13 3 0 2 21.717 43.435 0.207 12.01 12 25.7 15.9
14 3 1 0 22.378 44.756 0.213 11.22 12 10.3 2.4
15 0 0 4 22.489 44.978 0.214 11.1 2 147.9 80.8
16 3 1 1 23.113 46.225 0.219 10.43 24 30.3 38.4
17 1 0 4 23.379 46.758 0.222 10.17 12 12.5 3.2
18 2 1 3 23.605 47.21 0.224 9.95 24 23.7 22.3
19 2 2 2 24.378 48.757 0.231 9.24 12 46.5 39.9
20 4 0 0 24.984 49.968 0.236 8.74 6 19.9 3.5
21 1 1 4 25.086 50.172 0.237 8.66 12 48.6 40.9
22 3 1 2 25.217 50.434 0.238 8.56 24 46.9 75.1
23 2 0 4 25.908 51.816 0.244 8.05 12 31.1 15.5
24 3 2 0 27.404 54.808 0.257 7.08 12 56.2 44.7
25 4 0 2 27.623 55.245 0.259 6.96 12 53.4 39.6
26 3 2 1 28.04 56.08 0.263 6.72 24 18.3 9.0
27 2 1 4 28.272 56.545 0.265 6.6 24 19.6 10.1
28 3 1 3 28.47 56.94 0.266 6.5 24 58.6 89.2
29 4 1 0 28.939 57.878 0.27 6.26 12 58.2 42.4
30 4 1 1 29.553 59.107 0.276 5.97 24 47.2 53.1
31 3 0 4 29.778 59.556 0.278 5.87 12 71.2 59.4
32 3 2 2 29.895 59.79 0.279 5.82 24 3.8 0.3
33 4 1 2 31.352 62.705 0.291 5.24 24 22.9 11.0
34 5 0 0 31.867 63.734 0.295 5.05 6 117.1 69.2
35 2 2 4 31.955 63.909 0.296 5.02 12 142.9 204.8
36 3 1 4 32.662 65.323 0.302 4.79 24 33.7 21.8
37 3 2 3 32.843 65.687 0.303 4.73 24 40.1 30.4
38 3 3 0 33.275 66.551 0.307 4.6 6 69.1 22.0
39 2 1 5 33.626 67.251 0.31 4.5 24 24.2 10.5
40 4 2 0 33.968 67.936 0.312 4.41 12 64.9 37.1
41 5 0 2 34.161 68.323 0.314 4.36 12 2.2 0.0
42 4 1 3 34.231 68.461 0.314 4.34 24 74.0 94.9
43 4 2 1 34.531 69.063 0.317 4.26 24 9.5 1.5
44 4 0 4 34.738 69.476 0.319 4.21 12 30.0 7.5
45 0 0 6 35.013 70.025 0.321 4.14 2 121.7 20.4
46 3 3 2 35.524 71.048 0.325 4.02 12 57.5 26.6
47 1 0 6 35.69 71.379 0.326 3.99 12 20.3 3.3
48 5 1 0 36.008 72.017 0.329 3.92 12 20.3 3.2
49 4 2 2 36.197 72.393 0.33 3.88 24 14.1 3.1
50 5 1 1 36.558 73.115 0.333 3.81 24 12.9 2.5
51 3 2 4 36.759 73.519 0.335 3.77 24 67.8 69.3
52 1 1 6 37.028 74.055 0.337 3.71 12 61.0 27.6
53 3 1 5 37.675 75.351 0.342 3.6 24 23.6 8.0
54 2 0 6 37.69 75.38 0.342 3.6 12 62.7 28.3
55 4 1 4 38.083 76.166 0.345 3.53 24 17.9 4.5
56 5 1 2 38.187 76.374 0.346 3.51 24 64.2 57.8
57 4 2 3 38.908 77.817 0.351 3.4 24 10.4 1.5
58 6 0 0 39.312 78.624 0.354 3.35 6 76.1 19.4
59 2 1 6 39.654 79.309 0.357 3.3 24 57.5 43.6
60 4 3 0 39.962 79.924 0.359 3.26 12 23.2 3.5
61 4 3 1 40.493 80.987 0.363 3.19 24 0.5 0.0
62 5 0 4 40.689 81.378 0.364 3.17 12 33.8 7.2
63 5 1 3 40.856 81.712 0.366 3.15 24 11.9 1.8
64 3 0 6 40.95 81.899 0.366 3.14 12 2.8 0.0
65 5 2 0 41.255 82.51 0.369 3.11 12 67.2 28.1
66 6 0 2 41.436 82.872 0.37 3.09 12 138.7 118.8
67 3 2 5 41.58 83.16 0.371 3.08 24 25.4 7.9
68 5 2 1 41.783 83.566 0.372 3.06 24 71.5 62.5
69 3 3 4 41.977 83.955 0.374 3.04 12 12.1 0.9
70 4 3 2 42.079 84.158 0.375 3.03 24 1.2 0.0
71 4 2 4 42.619 85.238 0.379 2.98 24 79.5 75.4
72 4 1 5 42.864 85.727 0.38 2.96 24 54.0 34.6
73 2 2 6 42.878 85.755 0.38 2.96 12 70.3 29.2
74 5 2 2 43.361 86.721 0.384 2.93 24 44.6 23.2
75 3 1 6 43.518 87.035 0.385 2.92 24 47.6 26.4
76 6 1 0 43.821 87.641 0.387 2.9 12 47.7 13.1
77 6 1 1 44.345 88.69 0.391 2.86 24 0.8 0.0
78 5 1 4 44.538 89.076 0.392 2.85 24 19.1 4.2
79 4 3 3 44.704 89.407 0.393 2.84 24 75.8 65.2
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 6.061 12.122 8.47103 1386.2 100.0 100.0 5.6
2 1 1 0 10.538 21.076 4.89075 204.2 14.7 14.6 5.6
3 0 0 2 11.026 22.052 4.67685 106.1 7.7 7.6 5.6
4 1 0 2 12.619 25.238 4.0943 369.9 26.7 26.5 5.6
5 1 1 2 15.345 30.689 3.38012 449.4 32.4 32.0 5.6
6 2 0 2 16.554 33.107 3.13942 510.3 36.8 36.3 5.6
7 2 1 1 17.174 34.349 3.0292 705.5 50.9 50.1 5.7
8 2 1 2 19.789 39.578 2.64195 223.1 16.1 15.8 5.7
9 2 2 0 21.455 42.911 2.44537 43.2 3.1 3.0 5.7
10 3 0 2 21.717 43.435 2.41727 15.9 1.1 1.1 5.7
11 0 0 4 22.489 44.978 2.33842 80.8 5.8 5.7 5.7
12 3 1 1 23.113 46.225 2.27866 38.4 2.8 2.7 5.7
13 2 1 3 23.605 47.21 2.23374 22.3 1.6 1.6 5.7
14 2 2 2 24.378 48.757 2.16703 39.9 2.9 2.8 5.7
15 1 1 4 25.086 50.172 2.10968 40.9 3.0 2.9 5.7
16 3 1 2 25.217 50.434 2.09942 75.1 5.4 5.2 5.8
17 2 0 4 25.908 51.816 2.04715 15.5 1.1 1.1 5.8
18 3 2 0 27.404 54.808 1.94339 44.7 3.2 3.1 5.8
19 4 0 2 27.623 55.245 1.92919 39.6 2.9 2.7 5.8
20 3 1 3 28.47 56.94 1.87637 89.2 6.4 6.2 5.8
21 4 1 0 28.939 57.878 1.84853 42.4 3.1 2.9 5.8
22 4 1 1 29.553 59.107 1.81346 53.1 3.8 3.7 5.8
23 3 0 4 29.778 59.556 1.80101 59.4 4.3 4.1 5.8
24 5 0 0 31.867 63.734 1.69421 69.2 5.0 4.7 5.9
25 2 2 4 31.955 63.909 1.69006 204.8 14.8 14.0 5.9
26 3 1 4 32.662 65.323 1.6574 21.8 1.6 1.5 5.9
27 3 2 3 32.843 65.687 1.64925 30.4 2.2 2.1 5.9
28 3 3 0 33.275 66.551 1.63025 22.0 1.6 1.5 5.9
29 4 2 0 33.968 67.936 1.60087 37.1 2.7 2.5 5.9
30 4 1 3 34.231 68.461 1.59008 94.9 6.8 6.4 5.9
31 0 0 6 35.013 70.025 1.55895 20.4 1.5 1.4 5.9
32 3 3 2 35.524 71.048 1.53941 26.6 1.9 1.8 5.9
33 3 2 4 36.759 73.519 1.49462 69.3 5.0 4.7 6.0
34 1 1 6 37.028 74.055 1.48532 27.6 2.0 1.9 6.0
35 2 0 6 37.69 75.38 1.463 36.3 2.6 2.4 6.0
36 5 1 2 38.187 76.374 1.44681 57.8 4.2 3.9 6.0
37 6 0 0 39.312 78.624 1.41184 19.4 1.4 1.3 6.0
38 2 1 6 39.654 79.309 1.40163 43.6 3.1 2.9 6.0
39 5 2 0 41.255 82.51 1.35645 28.1 2.0 1.9 6.1
40 6 0 2 41.436 82.872 1.35159 118.8 8.6 7.8 6.1
41 5 2 1 41.783 83.566 1.34241 62.5 4.5 4.1 6.1
42 4 2 4 42.619 85.238 1.32098 75.4 5.4 4.9 6.1
43 4 1 5 42.864 85.727 1.31489 63.8 4.6 4.2 6.1
44 5 2 2 43.361 86.721 1.30276 23.2 1.7 1.5 6.1
45 3 1 6 43.518 87.035 1.299 26.4 1.9 1.7 6.1
46 4 3 3 44.704 89.407 1.27155 65.2 4.7 4.2 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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