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
10, t-gillespite, at 9 kbar, 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 = 7.492 alpha = 90.0
b = 7.492 beta = 90.0
c = 15.943 gamma = 90.0
Unit cell volume (cub. angs.) = 894.88
Molar volume ( cub.cm/mol.) = 134.76
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 0.0908 0.0 Fe = 1.00
3 0.5195 0.9365 0.155 0.0 Si = 1.00
4 0.4726 0.9726 0.25 0.0 O = 1.00
5 0.7232 0.9978 0.1358 0.0 O = 1.00
6 0.3907 0.0292 0.0926 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 0.0908
3 3 0.5195 0.9365 0.155
4 4 0.4726 0.9726 0.25
5 5 0.7232 0.9978 0.1358
6 6 0.3907 0.0292 0.0926
7 1 0.75 0.25 0.0
8 3 0.5635 0.5195 0.155
9 3 0.9805 0.5635 0.155
10 3 0.9365 0.9805 0.155
11 4 0.5274 0.4726 0.25
12 4 0.0274 0.5274 0.25
13 4 0.9726 0.0274 0.25
14 5 0.5022 0.7232 0.1358
15 5 0.7768 0.5022 0.1358
16 5 0.9978 0.7768 0.1358
17 6 0.4708 0.3907 0.0926
18 6 0.1093 0.4708 0.0926
19 6 0.0292 0.1093 0.0926
20 1 0.25 0.75 0.5
21 2 0.25 0.25 0.5908
22 3 0.9805 0.9365 0.655
23 4 0.0274 0.9726 0.75
24 5 0.7768 0.9978 0.6358
25 6 0.1093 0.0292 0.5926
26 1 0.75 0.25 0.5
27 3 0.9365 0.5195 0.655
28 3 0.5195 0.5635 0.655
29 3 0.5635 0.9805 0.655
30 4 0.9726 0.4726 0.75
31 4 0.4726 0.5274 0.75
32 4 0.5274 0.0274 0.75
33 5 0.9978 0.7232 0.6358
34 5 0.7232 0.5022 0.6358
35 5 0.5022 0.7768 0.6358
36 6 0.0292 0.3907 0.5926
37 6 0.3907 0.4708 0.5926
38 6 0.4708 0.1093 0.5926
39 2 0.75 0.75 0.9092
40 3 0.0195 0.4365 0.845
41 5 0.2232 0.4978 0.8642
42 6 0.8907 0.5292 0.9074
43 3 0.0635 0.0195 0.845
44 3 0.4805 0.0635 0.845
45 3 0.4365 0.4805 0.845
46 5 0.0022 0.2232 0.8642
47 5 0.2768 0.0022 0.8642
48 5 0.4978 0.2768 0.8642
49 6 0.9708 0.8907 0.9074
50 6 0.6093 0.9708 0.9074
51 6 0.5292 0.6093 0.9074
52 2 0.75 0.75 0.4092
53 3 0.4805 0.4365 0.345
54 5 0.2768 0.4978 0.3642
55 6 0.6093 0.5292 0.4074
56 3 0.4365 0.0195 0.345
57 3 0.0195 0.0635 0.345
58 3 0.0635 0.4805 0.345
59 5 0.4978 0.2232 0.3642
60 5 0.2232 0.0022 0.3642
61 5 0.0022 0.2768 0.3642
62 6 0.5292 0.8907 0.4074
63 6 0.8907 0.9708 0.4074
64 6 0.9708 0.6093 0.4074
X-ray density (g/cm cub.) = 3.45
MU (1/cm) = 592.609 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
2.7688 6
2.8806 5
2.8806 5
2.7688 6
2.8806 5
2.8806 5
2.7688 6
2.7688 6
2 Fe 2.592 4
1.9618 6
1.9618 6
1.9618 6
1.9618 6
3 Si 2.1 4
1.5782 4
1.6229 5
1.5502 6
1.6323 5
4 O 3.264 6
2.6221 5
2.6179 6
2.6183 5
2.6221 5
2.6183 5
2.6179 6
5 O 3.264 6
2.6221 4
2.5952 6
2.6183 4
2.6408 5
2.6408 5
2.5353 6
6 O 3.264 5
2.6179 4
2.5952 5
2.5353 5
2.774 6
2.774 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 6.443 12.885 0.063 155.89 2 149.1 865.0
2 1 0 2 9.43 18.86 0.092 71.58 8 26.1 48.6
3 1 1 0 9.72 19.441 0.094 67.24 4 87.6 257.9
4 1 1 2 11.696 23.393 0.113 45.78 8 158.9 1155.3
5 0 0 4 12.968 25.937 0.125 36.85 2 121.1 135.0
6 2 0 0 13.814 27.629 0.133 32.24 4 21.2 7.3
7 1 0 4 14.726 29.452 0.142 28.13 8 143.2 576.3
8 2 0 2 15.297 30.595 0.147 25.93 8 307.9 2455.5
9 2 1 1 15.831 31.661 0.152 24.09 16 58.4 164.1
10 1 1 4 16.31 32.62 0.157 22.58 8 262.6 1556.0
11 2 1 2 16.833 33.666 0.162 21.09 16 133.2 747.8
12 2 1 3 18.396 36.793 0.176 17.37 16 16.6 9.5
13 2 0 4 19.128 38.256 0.183 15.94 8 220.9 777.0
14 0 0 6 19.671 39.342 0.188 14.98 2 149.0 83.0
15 2 2 0 19.736 39.471 0.189 14.87 4 340.7 862.1
16 2 1 4 20.411 40.822 0.195 13.8 16 3.8 0.4
17 2 2 2 20.845 41.689 0.199 13.16 8 151.5 301.9
18 1 0 6 20.926 41.853 0.2 13.05 8 23.3 7.1
19 3 0 2 22.045 44.09 0.21 11.61 8 70.4 57.5
20 1 1 6 22.123 44.245 0.211 11.52 8 252.5 733.7
21 3 1 0 22.181 44.363 0.211 11.45 8 135.1 208.7
22 3 1 1 22.438 44.876 0.213 11.16 16 37.9 31.9
23 2 1 5 22.783 45.566 0.216 10.78 16 2.5 0.1
24 3 1 2 23.195 46.39 0.22 10.35 16 145.7 438.7
25 2 2 4 23.919 47.839 0.227 9.65 8 150.4 218.3
26 2 0 6 24.375 48.75 0.231 9.25 8 68.1 42.8
27 3 1 3 24.416 48.832 0.231 9.21 16 5.3 0.5
28 3 0 4 25.003 50.006 0.236 8.73 8 39.1 13.3
29 2 1 6 25.444 50.888 0.24 8.39 16 61.9 64.1
30 3 2 1 25.728 51.456 0.243 8.18 16 57.5 54.0
31 3 1 4 26.053 52.106 0.246 7.95 16 184.5 540.3
32 3 2 2 26.413 52.827 0.249 7.7 16 58.5 52.7
33 0 0 8 26.669 53.337 0.251 7.54 2 263.2 130.4
34 3 2 3 27.529 55.058 0.258 7.01 16 27.8 10.8
35 1 0 8 27.674 55.347 0.26 6.93 8 156.6 169.8
36 3 1 5 28.057 56.114 0.263 6.71 16 56.0 42.1
37 2 1 7 28.351 56.702 0.265 6.56 16 11.5 1.7
38 2 2 6 28.477 56.954 0.267 6.49 8 106.0 72.9
39 4 0 0 28.526 57.052 0.267 6.47 4 378.6 462.9
40 1 1 8 28.655 57.31 0.268 6.4 8 172.3 189.9
41 3 2 4 29.042 58.084 0.271 6.21 16 123.1 188.0
42 4 0 2 29.377 58.755 0.274 6.05 8 129.3 101.0
43 3 0 6 29.441 58.882 0.275 6.02 8 12.7 1.0
44 4 1 1 29.699 59.397 0.277 5.91 16 67.6 53.9
45 4 1 2 30.323 60.647 0.282 5.64 16 17.1 3.3
46 3 1 6 30.386 60.771 0.283 5.61 16 227.4 579.7
47 3 3 0 30.433 60.865 0.283 5.59 4 22.9 1.5
48 2 0 8 30.557 61.114 0.284 5.54 8 108.8 65.5
49 3 2 5 30.917 61.834 0.287 5.4 16 9.9 1.1
50 3 3 2 31.252 62.504 0.29 5.27 8 123.6 80.5
51 4 1 3 31.348 62.696 0.291 5.24 16 5.9 0.4
52 2 1 8 31.481 62.963 0.292 5.19 16 1.4 0.0
53 4 0 4 31.847 63.694 0.295 5.06 8 42.6 9.2
54 4 2 0 32.271 64.542 0.298 4.92 8 187.8 173.2
55 4 2 1 32.47 64.941 0.3 4.85 16 11.4 1.3
56 4 1 4 32.751 65.503 0.302 4.76 16 81.6 63.3
57 3 1 7 33.009 66.017 0.305 4.68 16 29.6 8.2
58 4 2 2 33.065 66.129 0.305 4.67 16 227.0 480.3
59 3 2 6 33.124 66.248 0.305 4.65 16 23.5 5.1
60 3 3 4 33.643 67.285 0.31 4.5 8 252.5 286.5
61 4 2 3 34.044 68.087 0.313 4.39 16 2.2 0.0
62 0 0 10 34.127 68.255 0.314 4.36 2 68.6 5.1
63 2 2 8 34.172 68.343 0.314 4.35 8 123.8 66.6
64 4 1 5 34.511 69.023 0.317 4.27 16 34.8 10.3
65 2 1 9 34.831 69.662 0.319 4.19 16 1.2 0.0
66 1 0 10 35.002 70.003 0.321 4.14 8 60.1 15.0
67 3 0 8 35.045 70.09 0.321 4.13 8 48.5 9.7
68 4 2 4 35.392 70.784 0.324 4.05 16 93.4 70.7
69 3 2 7 35.64 71.28 0.326 4.0 16 11.2 1.0
70 4 0 6 35.752 71.503 0.327 3.97 8 139.9 77.7
71 1 1 10 35.866 71.732 0.328 3.95 8 94.5 35.2
72 3 1 8 35.909 71.818 0.328 3.94 16 156.3 192.3
73 4 1 6 36.609 73.217 0.333 3.8 16 15.5 1.8
74 4 3 1 36.839 73.679 0.335 3.75 16 79.1 46.9
75 4 2 5 37.094 74.189 0.337 3.7 16 16.0 1.9
76 4 3 2 37.402 74.803 0.34 3.65 16 75.0 41.0
77 5 0 2 37.402 74.803 0.34 3.65 8 37.4 5.1
78 3 3 6 37.458 74.916 0.34 3.64 8 186.8 126.8
79 5 1 0 37.5 75.001 0.34 3.63 8 51.7 9.7
80 2 0 10 37.57 75.141 0.341 3.62 8 295.8 316.2
81 5 1 1 37.687 75.374 0.342 3.6 16 17.8 2.3
82 5 1 2 38.245 76.489 0.346 3.5 16 118.6 98.5
83 4 3 3 38.332 76.664 0.347 3.49 16 21.8 3.3
84 2 1 10 38.412 76.824 0.347 3.48 16 13.1 1.2
85 3 2 8 38.454 76.908 0.348 3.47 16 144.4 144.6
86 4 1 7 39.029 78.059 0.352 3.39 16 2.2 0.0
87 3 1 9 39.085 78.17 0.352 3.38 16 42.8 12.4
88 4 2 6 39.137 78.274 0.353 3.37 16 55.9 21.1
89 5 1 3 39.169 78.337 0.353 3.37 16 76.1 39.0
90 4 3 4 39.623 79.246 0.356 3.3 16 14.4 1.4
91 5 0 4 39.623 79.246 0.356 3.3 8 123.1 50.0
92 5 2 1 40.193 80.387 0.361 3.23 16 48.0 14.9
93 5 1 4 40.452 80.904 0.363 3.2 16 209.2 279.9
94 5 2 2 40.741 81.483 0.365 3.17 16 144.6 132.4
95 2 2 10 40.906 81.812 0.366 3.15 8 129.7 52.9
96 4 0 8 40.947 81.895 0.366 3.14 8 197.0 121.8
97 4 3 5 41.267 82.534 0.369 3.11 16 40.9 10.4
98 4 2 7 41.514 83.028 0.371 3.08 16 12.1 0.9
99 3 2 9 41.569 83.137 0.371 3.08 16 2.7 0.0
100 5 2 3 41.651 83.302 0.372 3.07 16 22.9 3.2
101 3 0 10 41.73 83.459 0.372 3.06 8 56.2 9.7
102 4 1 8 41.771 83.542 0.372 3.06 16 99.3 60.2
103 5 1 5 42.089 84.179 0.375 3.03 16 39.9 9.7
104 2 1 11 42.253 84.506 0.376 3.02 16 34.7 7.2
105 0 0 12 42.318 84.636 0.376 3.01 2 294.0 65.0
106 4 4 0 42.482 84.965 0.378 3.0 4 214.5 68.9
107 3 1 10 42.55 85.101 0.378 2.99 16 89.5 47.8
108 3 3 8 42.592 85.183 0.378 2.99 8 154.3 71.0
109 5 2 4 42.919 85.839 0.381 2.96 16 10.5 0.7
110 1 0 12 43.137 86.274 0.382 2.94 8 85.5 21.5
111 4 4 2 43.206 86.412 0.383 2.94 8 128.9 48.8
112 4 3 6 43.26 86.521 0.383 2.93 16 15.3 1.4
113 5 0 6 43.26 86.521 0.383 2.93 8 34.1 3.4
114 1 1 12 43.955 87.91 0.388 2.89 8 82.7 19.7
115 5 1 6 44.078 88.156 0.389 2.88 16 180.3 187.1
116 5 3 0 44.119 88.238 0.389 2.88 8 134.6 52.1
117 4 2 8 44.228 88.455 0.39 2.87 16 110.9 70.5
118 5 3 1 44.299 88.599 0.39 2.87 16 31.4 5.6
119 5 2 5 44.544 89.089 0.392 2.85 16 21.8 2.7
120 5 3 2 44.84 89.681 0.394 2.84 16 109.1 67.5
121 4 1 9 44.844 89.687 0.394 2.84 16 53.4 16.2
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 0 0 2 6.443 12.885 7.9715 865.0 35.2 35.7 5.6
2 1 0 2 9.43 18.86 5.45929 48.6 2.0 2.0 5.6
3 1 1 0 9.72 19.441 5.29764 257.9 10.5 10.6 5.6
4 1 1 2 11.696 23.393 4.41217 1155.3 47.0 47.3 5.6
5 0 0 4 12.968 25.937 3.98575 135.0 5.5 5.5 5.6
6 1 0 4 14.726 29.452 3.51878 576.3 23.5 23.5 5.6
7 2 0 2 15.297 30.595 3.39032 2455.5 100.0 100.0 5.6
8 2 1 1 15.831 31.661 3.2789 164.1 6.7 6.7 5.6
9 1 1 4 16.31 32.62 3.18498 1556.0 63.4 63.3 5.6
10 2 1 2 16.833 33.666 3.08878 747.8 30.5 30.4 5.7
11 2 0 4 19.128 38.256 2.72965 777.0 31.6 31.4 5.7
12 0 0 6 19.671 39.342 2.65717 83.0 3.4 3.4 5.7
13 2 2 0 19.736 39.471 2.64882 862.1 35.1 34.8 5.7
14 2 2 2 20.845 41.689 2.51368 301.9 12.3 12.2 5.7
15 3 0 2 22.045 44.09 2.38312 57.5 2.3 2.3 5.7
16 1 1 6 22.123 44.245 2.37514 733.7 29.9 29.5 5.7
17 3 1 0 22.181 44.363 2.36918 208.7 8.5 8.4 5.7
18 3 1 1 22.438 44.876 2.34344 31.9 1.3 1.3 5.7
19 3 1 2 23.195 46.39 2.271 438.7 17.9 17.6 5.7
20 2 2 4 23.919 47.839 2.20608 218.3 8.9 8.7 5.7
21 2 0 6 24.375 48.75 2.16729 42.8 1.7 1.7 5.7
22 2 1 6 25.444 50.888 2.08193 64.1 2.6 2.6 5.8
23 3 2 1 25.728 51.456 2.06048 54.0 2.2 2.2 5.8
24 3 1 4 26.053 52.106 2.03656 540.3 22.0 21.5 5.8
25 3 2 2 26.413 52.827 2.01072 52.7 2.1 2.1 5.8
26 0 0 8 26.669 53.337 1.99287 130.4 5.3 5.2 5.8
27 1 0 8 27.674 55.347 1.9259 169.8 6.9 6.7 5.8
28 3 1 5 28.057 56.114 1.9017 42.1 1.7 1.7 5.8
29 2 2 6 28.477 56.954 1.87594 72.9 3.0 2.9 5.8
30 4 0 0 28.526 57.052 1.873 462.9 18.9 18.3 5.8
31 1 1 8 28.655 57.31 1.86526 189.9 7.7 7.5 5.8
32 3 2 4 29.042 58.084 1.84255 188.0 7.7 7.4 5.8
33 4 0 2 29.377 58.755 1.82335 101.0 4.1 4.0 5.8
34 4 1 1 29.699 59.397 1.80539 53.9 2.2 2.1 5.8
35 3 1 6 30.386 60.771 1.76835 579.7 23.6 22.8 5.8
36 2 0 8 30.557 61.114 1.75939 65.5 2.7 2.6 5.8
37 3 3 2 31.252 62.504 1.72408 80.5 3.3 3.2 5.8
38 4 2 0 32.271 64.542 1.67526 173.2 7.1 6.8 5.9
39 4 1 4 32.751 65.503 1.65337 63.3 2.6 2.5 5.9
40 4 2 2 33.065 66.129 1.63945 480.3 19.6 18.7 5.9
41 3 3 4 33.643 67.285 1.61452 286.5 11.7 11.2 5.9
42 2 2 8 34.172 68.343 1.59249 66.6 2.7 2.6 5.9
43 4 2 4 35.392 70.784 1.54439 70.7 2.9 2.7 5.9
44 4 0 6 35.752 71.503 1.5309 77.7 3.2 3.0 5.9
45 1 1 10 35.866 71.732 1.52666 35.2 1.4 1.4 5.9
46 3 1 8 35.909 71.818 1.52508 192.3 7.8 7.4 5.9
47 4 3 1 36.839 73.679 1.49183 46.9 1.9 1.8 6.0
48 4 3 2 37.402 74.803 1.47261 46.1 1.9 1.8 6.0
49 3 3 6 37.458 74.916 1.47072 126.8 5.2 4.9 6.0
50 2 0 10 37.57 75.141 1.46697 316.2 12.9 12.1 6.0
51 5 1 2 38.245 76.489 1.44496 98.5 4.0 3.8 6.0
52 3 2 8 38.454 76.908 1.4383 144.6 5.9 5.5 6.0
53 5 1 3 39.169 78.337 1.41617 39.0 1.6 1.5 6.0
54 5 0 4 39.623 79.246 1.40256 51.4 2.1 2.0 6.0
55 5 1 4 40.452 80.904 1.37861 279.9 11.4 10.6 6.1
56 5 2 2 40.741 81.483 1.37051 132.4 5.4 5.0 6.1
57 2 2 10 40.906 81.812 1.36596 52.9 2.2 2.0 6.1
58 4 0 8 40.947 81.895 1.36482 121.8 5.0 4.6 6.1
59 4 1 8 41.771 83.542 1.34272 60.2 2.5 2.3 6.1
60 0 0 12 42.318 84.636 1.32858 65.0 2.6 2.4 6.1
61 4 4 0 42.482 84.965 1.32441 68.9 2.8 2.6 6.1
62 3 1 10 42.55 85.101 1.3227 47.8 1.9 1.8 6.1
63 3 3 8 42.592 85.183 1.32167 71.0 2.9 2.7 6.1
64 4 4 2 43.206 86.412 1.3065 48.8 2.0 1.8 6.1
65 5 1 6 44.078 88.156 1.28582 187.1 7.6 7.0 6.2
66 5 3 0 44.119 88.238 1.28487 52.1 2.1 1.9 6.2
67 4 2 8 44.228 88.455 1.28236 70.5 2.9 2.6 6.2
68 5 3 2 44.84 89.681 1.2685 83.6 3.4 3.1 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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