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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GILLESPITE
9, t-gillespite, at 1 bar, f-gillespite
BaFeSi(4)O(10)
Tetragonal * P4/ncc Z = 4
*P4/ncc
21 .6 .16
Ref.Str.:
Hazen R.M., Finger L.W. (1983)
* Amer. Mineral., 68, 595-603
R: There are U(ij) in the article. D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.516 alpha = 90.0
b = 7.516 beta = 90.0
c = 16.0759 gamma = 90.0
Unit cell volume (cub. angs.) = 908.14
Molar volume ( cub.cm/mol.) = 136.75
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.25 0.75 0.0 0.0 Ba = 1.00
2 0.25 0.25 0.0919 0.0 Fe = 1.00
3 0.5196 0.9354 0.1549 0.0 Si = 1.00
4 0.474 0.974 0.25 0.0 O = 1.00
5 0.7228 0.9966 0.1375 0.0 O = 1.00
6 0.3905 0.0265 0.0902 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.25 0.75 0.0
2 2 0.25 0.25 0.0919
3 3 0.5196 0.9354 0.1549
4 4 0.474 0.974 0.25
5 5 0.7228 0.9966 0.1375
6 6 0.3905 0.0265 0.0902
7 1 0.75 0.25 0.0
8 3 0.5646 0.5196 0.1549
9 3 0.9804 0.5646 0.1549
10 3 0.9354 0.9804 0.1549
11 4 0.526 0.474 0.25
12 4 0.026 0.526 0.25
13 4 0.974 0.026 0.25
14 5 0.5034 0.7228 0.1375
15 5 0.7772 0.5034 0.1375
16 5 0.9966 0.7772 0.1375
17 6 0.4735 0.3905 0.0902
18 6 0.1095 0.4735 0.0902
19 6 0.0265 0.1095 0.0902
20 1 0.25 0.75 0.5
21 2 0.25 0.25 0.5919
22 3 0.9804 0.9354 0.6549
23 4 0.026 0.974 0.75
24 5 0.7772 0.9966 0.6375
25 6 0.1095 0.0265 0.5902
26 1 0.75 0.25 0.5
27 3 0.9354 0.5196 0.6549
28 3 0.5196 0.5646 0.6549
29 3 0.5646 0.9804 0.6549
30 4 0.974 0.474 0.75
31 4 0.474 0.526 0.75
32 4 0.526 0.026 0.75
33 5 0.9966 0.7228 0.6375
34 5 0.7228 0.5034 0.6375
35 5 0.5034 0.7772 0.6375
36 6 0.0265 0.3905 0.5902
37 6 0.3905 0.4735 0.5902
38 6 0.4735 0.1095 0.5902
39 2 0.75 0.75 0.9081
40 3 0.0196 0.4354 0.8451
41 5 0.2228 0.4966 0.8625
42 6 0.8905 0.5265 0.9098
43 3 0.0646 0.0196 0.8451
44 3 0.4804 0.0646 0.8451
45 3 0.4354 0.4804 0.8451
46 5 0.0034 0.2228 0.8625
47 5 0.2772 0.0034 0.8625
48 5 0.4966 0.2772 0.8625
49 6 0.9735 0.8905 0.9098
50 6 0.6095 0.9735 0.9098
51 6 0.5265 0.6095 0.9098
52 2 0.75 0.75 0.4081
53 3 0.4804 0.4354 0.3451
54 5 0.2772 0.4966 0.3625
55 6 0.6095 0.5265 0.4098
56 3 0.4354 0.0196 0.3451
57 3 0.0196 0.0646 0.3451
58 3 0.0646 0.4804 0.3451
59 5 0.4966 0.2228 0.3625
60 5 0.2228 0.0034 0.3625
61 5 0.0034 0.2772 0.3625
62 6 0.5265 0.8905 0.4098
63 6 0.8905 0.9735 0.4098
64 6 0.9735 0.6095 0.4098
X-ray density (g/cm cub.) = 3.4
MU (1/cm) = 583.955 Mass attenuation coefficient (cm**2/g) = 171.564
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ba 3.288 8
2.7453 6
2.9249 5
2.9249 5
2.7453 6
2.9249 5
2.9249 5
2.7453 6
2.7453 6
2 Fe 2.592 4
1.9844 6
1.9844 6
1.9844 6
1.9844 6
3 Si 2.1 4
1.5934 4
1.6194 5
1.5787 6
1.6268 5
4 O 3.264 6
2.607 5
2.6738 6
2.6238 5
2.607 5
2.6238 5
2.6738 6
5 O 3.264 6
2.607 4
2.6204 6
2.6238 4
2.6371 5
2.6371 5
2.5512 6
6 O 3.264 5
2.6738 4
2.6204 5
2.5512 5
2.8061 6
2.8061 6
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 0 0 2 6.389 12.778 0.062 158.54 2 148.9 852.4
2 1 0 2 9.377 18.754 0.091 72.42 8 24.3 41.4
3 1 1 0 9.689 19.378 0.094 67.69 4 87.6 252.1
4 1 1 2 11.64 23.28 0.113 46.24 8 160.7 1159.1
5 0 0 4 12.859 25.719 0.124 37.52 2 117.5 125.5
6 2 0 0 13.769 27.539 0.133 32.46 4 21.2 7.1
7 1 0 4 14.618 29.237 0.141 28.58 8 145.6 587.6
8 2 0 2 15.233 30.466 0.147 26.17 8 305.1 2363.4
9 2 1 1 15.775 31.55 0.152 24.27 16 58.4 160.6
10 1 1 4 16.202 32.405 0.156 22.91 8 264.3 1552.2
11 2 1 2 16.764 33.529 0.161 21.28 16 133.9 740.5
12 2 1 3 18.308 36.616 0.176 17.55 16 19.6 13.0
13 2 0 4 19.018 38.035 0.182 16.14 8 216.8 736.0
14 0 0 6 19.502 39.004 0.187 15.27 2 152.9 86.5
15 2 2 0 19.67 39.34 0.188 14.98 4 340.2 840.7
16 2 1 4 20.298 40.597 0.194 13.97 16 1.0 0.0
17 1 0 6 20.758 41.515 0.198 13.29 8 23.0 6.8
18 2 2 2 20.764 41.528 0.198 13.28 8 153.1 301.8
19 1 1 6 21.954 43.908 0.209 11.72 8 251.2 717.1
20 3 0 2 21.96 43.92 0.209 11.71 8 75.4 64.5
21 3 1 0 22.107 44.213 0.21 11.54 8 134.7 203.2
22 3 1 1 22.36 44.72 0.213 11.24 16 38.5 32.4
23 2 1 5 22.642 45.285 0.215 10.93 16 1.0 0.0
24 3 1 2 23.106 46.213 0.219 10.44 16 146.1 432.0
25 2 2 4 23.799 47.598 0.226 9.76 8 150.1 213.5
26 2 0 6 24.205 48.409 0.229 9.4 8 71.9 47.1
27 3 1 3 24.311 48.622 0.23 9.3 16 7.6 1.0
28 3 0 4 24.879 49.759 0.235 8.83 8 40.7 14.2
29 2 1 6 25.272 50.545 0.239 8.52 16 66.1 72.2
30 3 2 1 25.638 51.275 0.242 8.24 16 57.2 52.3
31 3 1 4 25.926 51.853 0.244 8.04 16 187.7 549.3
32 3 2 2 26.313 52.627 0.248 7.77 16 58.9 52.2
33 0 0 8 26.431 52.862 0.249 7.69 2 256.3 122.5
34 3 2 3 27.413 54.827 0.257 7.08 16 29.4 11.8
35 1 0 8 27.436 54.871 0.258 7.06 8 160.1 175.7
36 3 1 5 27.904 55.809 0.262 6.8 16 55.3 40.3
37 2 1 7 28.145 56.29 0.264 6.67 16 10.8 1.5
38 2 2 6 28.299 56.599 0.265 6.58 8 100.8 64.9
39 1 1 8 28.416 56.832 0.266 6.52 8 169.3 181.3
40 4 0 0 28.426 56.852 0.266 6.52 4 379.2 454.6
41 3 2 4 28.906 57.811 0.27 6.28 16 121.9 180.9
42 3 0 6 29.261 58.522 0.273 6.11 8 22.4 3.0
43 4 0 2 29.266 58.531 0.273 6.1 8 127.7 96.5
44 4 1 1 29.592 59.184 0.276 5.95 16 68.0 53.4
45 3 1 6 30.203 60.406 0.281 5.69 16 228.3 575.0
46 4 1 2 30.208 60.416 0.281 5.69 16 18.6 3.8
47 2 0 8 30.315 60.631 0.282 5.64 8 116.8 74.7
48 3 3 0 30.325 60.65 0.282 5.64 4 25.6 1.8
49 3 2 5 30.756 61.511 0.286 5.46 16 7.8 0.6
50 3 3 2 31.133 62.265 0.289 5.32 8 125.5 81.3
51 4 1 3 31.218 62.435 0.29 5.29 16 4.1 0.2
52 2 1 8 31.238 62.476 0.29 5.28 16 3.4 0.1
53 4 0 4 31.701 63.402 0.294 5.11 8 43.1 9.2
54 4 2 0 32.155 64.31 0.298 4.95 8 189.9 173.4
55 4 2 1 32.352 64.703 0.299 4.89 16 10.8 1.1
56 4 1 4 32.601 65.203 0.301 4.81 16 83.4 64.9
57 3 1 7 32.792 65.584 0.303 4.75 16 33.4 10.3
58 3 2 6 32.933 65.866 0.304 4.71 16 23.0 4.8
59 4 2 2 32.937 65.875 0.304 4.7 16 227.1 470.5
60 3 3 4 33.489 66.978 0.308 4.54 8 250.1 275.5
61 0 0 10 33.807 67.614 0.311 4.45 2 61.0 4.0
62 4 2 3 33.902 67.804 0.312 4.43 16 2.8 0.1
63 2 2 8 33.922 67.844 0.312 4.42 8 129.8 72.3
64 4 1 5 34.337 68.673 0.315 4.31 16 36.3 11.0
65 2 1 9 34.546 69.093 0.317 4.26 16 1.1 0.0
66 1 0 10 34.679 69.359 0.318 4.22 8 57.7 13.6
67 3 0 8 34.793 69.585 0.319 4.19 8 45.4 8.4
68 4 2 4 35.231 70.462 0.322 4.09 16 90.6 65.1
69 3 2 7 35.415 70.829 0.324 4.05 16 9.6 0.7
70 1 1 10 35.542 71.083 0.325 4.02 8 94.1 34.6
71 4 0 6 35.551 71.101 0.325 4.02 8 140.5 76.9
72 3 1 8 35.654 71.308 0.326 3.99 16 152.4 179.9
73 4 1 6 36.404 72.808 0.332 3.84 16 12.9 1.2
74 4 3 1 36.7 73.401 0.334 3.78 16 78.6 45.3
75 4 2 5 36.908 73.817 0.336 3.74 16 15.0 1.6
76 2 0 10 37.241 74.482 0.338 3.68 8 301.4 323.8
77 3 3 6 37.25 74.499 0.338 3.67 8 185.9 123.2
78 4 3 2 37.254 74.508 0.338 3.67 16 74.0 39.0
79 5 0 2 37.254 74.508 0.338 3.67 8 38.9 5.4
80 5 1 0 37.36 74.719 0.339 3.65 8 50.8 9.2
81 5 1 1 37.543 75.087 0.341 3.62 16 17.2 2.1
82 2 1 10 38.08 76.16 0.345 3.53 16 9.1 0.6
83 5 1 2 38.093 76.186 0.345 3.53 16 120.2 98.9
84 4 3 3 38.17 76.341 0.345 3.52 16 21.6 3.2
85 3 2 8 38.189 76.378 0.346 3.51 16 143.0 139.4
86 3 1 9 38.785 77.571 0.35 3.42 16 38.4 9.8
87 4 1 7 38.79 77.579 0.35 3.42 16 1.5 0.0
88 4 2 6 38.921 77.842 0.351 3.4 16 59.1 23.1
89 5 1 3 39.003 78.005 0.352 3.39 16 79.9 41.9
90 4 3 4 39.442 78.883 0.355 3.33 16 12.6 1.0
91 5 0 4 39.442 78.883 0.355 3.33 8 122.0 48.0
92 5 2 1 40.037 80.074 0.36 3.25 16 49.1 15.2
93 5 1 4 40.266 80.533 0.361 3.22 16 210.8 277.7
94 2 2 10 40.564 81.127 0.364 3.19 8 136.2 57.4
95 5 2 2 40.576 81.153 0.364 3.19 16 143.5 127.3
96 4 0 8 40.671 81.342 0.364 3.17 8 199.6 122.7
97 4 3 5 41.061 82.121 0.367 3.13 16 40.8 10.1
98 3 2 9 41.258 82.516 0.369 3.11 16 4.7 0.1
99 4 2 7 41.262 82.524 0.369 3.11 16 12.4 0.9
100 3 0 10 41.383 82.766 0.37 3.1 8 46.6 6.5
101 5 2 3 41.472 82.944 0.37 3.09 16 24.7 3.6
102 4 1 8 41.49 82.98 0.37 3.09 16 103.1 63.6
103 2 1 11 41.866 83.731 0.373 3.05 16 36.9 8.0
104 5 1 5 41.878 83.756 0.373 3.05 16 41.3 10.1
105 0 0 12 41.888 83.776 0.373 3.05 2 302.5 67.7
106 3 1 10 42.2 84.4 0.375 3.02 16 84.9 42.3
107 3 3 8 42.306 84.613 0.376 3.01 8 154.0 69.2
108 4 4 0 42.315 84.63 0.376 3.01 4 210.4 64.6
109 1 0 12 42.703 85.406 0.379 2.98 8 89.4 23.1
110 5 2 4 42.72 85.44 0.379 2.98 16 10.4 0.6
111 4 3 6 43.022 86.045 0.381 2.95 16 18.5 2.0
112 5 0 6 43.022 86.045 0.381 2.95 8 33.5 3.2
113 4 4 2 43.027 86.053 0.381 2.95 8 125.9 45.4
114 1 1 12 43.516 87.033 0.385 2.92 8 85.5 20.7
115 5 1 6 43.835 87.67 0.387 2.89 16 179.2 180.4
116 4 2 8 43.933 87.866 0.388 2.89 16 111.3 69.4
117 5 3 0 43.941 87.883 0.388 2.89 8 134.3 50.5
118 5 3 1 44.119 88.238 0.389 2.88 16 32.0 5.7
119 5 2 5 44.319 88.637 0.391 2.87 16 20.8 2.4
120 4 1 9 44.514 89.029 0.392 2.85 16 53.0 15.5
121 3 2 10 44.639 89.277 0.393 2.85 16 3.9 0.1
122 5 3 2 44.651 89.302 0.393 2.85 16 109.3 66.0
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 0 0 2 6.389 12.778 8.03795 852.4 36.1 36.5 5.6
2 1 0 2 9.377 18.754 5.48989 41.4 1.8 1.8 5.6
3 1 1 0 9.689 19.378 5.31465 252.1 10.7 10.8 5.6
4 1 1 2 11.64 23.28 4.43322 1159.1 49.0 49.3 5.6
5 0 0 4 12.859 25.719 4.01897 125.5 5.3 5.3 5.6
6 1 0 4 14.618 29.237 3.54411 587.6 24.9 24.9 5.6
7 2 0 2 15.233 30.466 3.40433 2363.4 100.0 100.0 5.6
8 2 1 1 15.775 31.55 3.29013 160.6 6.8 6.8 5.6
9 1 1 4 16.202 32.405 3.2056 1552.2 65.7 65.6 5.6
10 2 1 2 16.764 33.529 3.10106 740.5 31.3 31.2 5.7
11 2 0 4 19.018 38.035 2.74494 736.0 31.1 30.9 5.7
12 0 0 6 19.502 39.004 2.67932 86.5 3.7 3.6 5.7
13 2 2 0 19.67 39.34 2.65733 840.7 35.6 35.3 5.7
14 2 2 2 20.764 41.528 2.52302 308.6 13.1 12.9 5.7
15 1 1 6 21.954 43.908 2.39248 781.6 33.1 32.7 5.7
16 3 1 0 22.107 44.213 2.37678 203.2 8.6 8.5 5.7
17 3 1 1 22.36 44.72 2.35122 32.4 1.4 1.4 5.7
18 3 1 2 23.106 46.213 2.27923 432.0 18.3 18.0 5.7
19 2 2 4 23.799 47.598 2.21661 213.5 9.0 8.9 5.7
20 2 0 6 24.205 48.409 2.18162 47.1 2.0 2.0 5.7
21 2 1 6 25.272 50.545 2.09514 72.2 3.1 3.0 5.8
22 3 2 1 25.638 51.275 2.06727 52.3 2.2 2.2 5.8
23 3 1 4 25.926 51.853 2.0458 549.3 23.2 22.7 5.8
24 3 2 2 26.313 52.627 2.01782 52.2 2.2 2.2 5.8
25 0 0 8 26.431 52.862 2.00949 122.5 5.2 5.1 5.8
26 1 0 8 27.436 54.871 1.9413 187.5 7.9 7.7 5.8
27 3 1 5 27.904 55.809 1.91125 40.3 1.7 1.7 5.8
28 2 2 6 28.299 56.599 1.88674 64.9 2.7 2.7 5.8
29 4 0 0 28.426 56.852 1.87901 635.9 26.9 26.1 5.8
30 3 2 4 28.906 57.811 1.85047 180.9 7.7 7.4 5.8
31 4 0 2 29.266 58.531 1.82968 99.5 4.2 4.1 5.8
32 4 1 1 29.592 59.184 1.8113 53.4 2.3 2.2 5.8
33 3 1 6 30.203 60.406 1.77802 578.8 24.5 23.7 5.8
34 2 0 8 30.315 60.631 1.77206 76.5 3.2 3.1 5.8
35 3 3 2 31.133 62.265 1.73003 81.3 3.4 3.3 5.8
36 4 2 0 32.155 64.31 1.68064 173.4 7.3 7.0 5.9
37 4 1 4 32.601 65.203 1.66012 64.9 2.7 2.6 5.9
38 4 2 2 32.937 65.875 1.64507 475.3 20.1 19.3 5.9
39 3 3 4 33.489 66.978 1.62105 275.5 11.7 11.2 5.9
40 2 2 8 33.922 67.844 1.6028 72.3 3.1 2.9 5.9
41 4 2 4 35.231 70.462 1.55053 65.1 2.8 2.6 5.9
42 4 0 6 35.551 71.101 1.5384 111.5 4.7 4.5 5.9
43 3 1 8 35.654 71.308 1.53454 179.9 7.6 7.2 5.9
44 4 3 1 36.7 73.401 1.49668 45.3 1.9 1.8 6.0
45 2 0 10 37.241 74.482 1.47803 491.4 20.8 19.6 6.0
46 5 1 2 38.093 76.186 1.44984 98.9 4.2 3.9 6.0
47 3 2 8 38.189 76.378 1.44674 142.6 6.0 5.7 6.0
48 5 1 3 39.003 78.005 1.42123 41.9 1.8 1.7 6.0
49 5 0 4 39.442 78.883 1.40795 49.1 2.1 1.9 6.0
50 5 1 4 40.266 80.533 1.38388 277.7 11.8 10.9 6.1
51 5 2 2 40.576 81.153 1.37512 184.7 7.8 7.3 6.1
52 4 0 8 40.671 81.342 1.37247 122.7 5.2 4.8 6.1
53 4 1 8 41.49 82.98 1.35015 67.3 2.8 2.6 6.1
54 0 0 12 41.888 83.776 1.33966 85.8 3.6 3.4 6.1
55 3 1 10 42.2 84.4 1.3316 42.3 1.8 1.7 6.1
56 3 3 8 42.306 84.613 1.32888 133.8 5.7 5.2 6.1
57 1 0 12 42.703 85.406 1.31887 23.7 1.0 0.9 6.1
58 4 4 2 43.027 86.053 1.31087 50.6 2.1 2.0 6.1
59 5 1 6 43.835 87.67 1.29148 180.4 7.6 7.0 6.2
60 4 2 8 43.933 87.866 1.28919 120.0 5.1 4.6 6.2
61 5 3 2 44.651 89.302 1.27273 66.0 2.8 2.5 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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