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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TYCHITE
1, Fe, g-tychite
Na(6)[Fe(1.468)Mg(0.532)][SO(4)][CO(3)](4)
Cubic * Fd3 Z = 8
R =0.058 NR =544
11 .1 .1991
Ref.Str.:
Malinovsky Yu.A., Baturin S.V., Belov N.V. (1979)
* Dokl. Akad. Nauk SSSR, 249, 6, 1365-1368
Reserv:
See U(ij) in original
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 13.962 alpha = 90.0
b = 13.962 beta = 90.0
c = 13.962 gamma = 90.0
Unit cell volume (cub. angs.) = 2721.72
Molar volume ( cub.cm/mol.) = 204.92
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.5 0.5 0.5 0.56 Fe = 1.00
2 0.9082 0.125 0.125 1.42 Na = 1.00
3 0.125 0.125 0.125 0.85 S = 1.00
4 0.2808 0.2808 0.2808 0.66 C = 1.00
5 0.9363 0.9363 0.9363 1.41 O = 1.00
6 0.2223 0.2672 0.3508 0.94 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.5 0.5 0.5
2 2 0.9082 0.125 0.125
3 3 0.125 0.125 0.125
4 4 0.2808 0.2808 0.2808
5 5 0.9363 0.9363 0.9363
6 6 0.2223 0.2672 0.3508
7 2 0.0918 0.875 0.875
8 3 0.875 0.875 0.875
9 4 0.7192 0.7192 0.7192
10 5 0.0637 0.0637 0.0637
11 6 0.7777 0.7328 0.6492
12 1 0.0 0.0 0.5
13 2 0.5918 0.375 0.875
14 3 0.375 0.375 0.875
15 4 0.2192 0.2192 0.7192
16 5 0.5637 0.5637 0.0637
17 6 0.2777 0.2328 0.6492
18 2 0.4082 0.625 0.125
19 3 0.625 0.625 0.125
20 4 0.7808 0.7808 0.2808
21 5 0.4363 0.4363 0.9363
22 6 0.7223 0.7672 0.3508
23 1 0.5 0.75 0.75
24 2 0.0918 0.375 0.375
25 3 0.875 0.375 0.375
26 4 0.7192 0.5308 0.5308
27 5 0.0637 0.1863 0.1863
28 6 0.7777 0.5172 0.6008
29 4 0.2808 0.9692 0.9692
30 5 0.9363 0.3137 0.3137
31 6 0.2223 0.9828 0.8992
32 1 0.0 0.25 0.75
33 4 0.7808 0.4692 0.9692
34 5 0.4363 0.8137 0.3137
35 6 0.7223 0.4828 0.8992
36 2 0.5918 0.875 0.375
37 3 0.375 0.875 0.375
38 4 0.2192 0.0308 0.5308
39 5 0.5637 0.6863 0.1863
40 6 0.2777 0.0172 0.6008
41 1 0.0 0.5 0.0
42 4 0.2192 0.7192 0.2192
43 5 0.5637 0.0637 0.5637
44 6 0.2777 0.7328 0.1492
45 2 0.4082 0.125 0.625
46 3 0.625 0.125 0.625
47 4 0.7808 0.2808 0.7808
48 5 0.4363 0.9363 0.4363
49 6 0.7223 0.2672 0.8508
50 1 0.5 0.0 0.0
51 2 0.9082 0.625 0.625
52 3 0.125 0.625 0.625
53 4 0.2808 0.7808 0.7808
54 5 0.9363 0.4363 0.4363
55 6 0.2223 0.7672 0.8508
56 4 0.7192 0.2192 0.2192
57 5 0.0637 0.5637 0.5637
58 6 0.7777 0.2328 0.1492
59 1 0.75 0.5 0.75
60 2 0.3418 0.125 0.125
61 4 0.9692 0.2808 0.9692
62 5 0.3137 0.9363 0.3137
63 6 0.0277 0.2672 0.8992
64 2 0.1582 0.875 0.375
65 4 0.5308 0.7192 0.5308
66 5 0.1863 0.0637 0.1863
67 6 0.4723 0.7328 0.6008
68 1 0.25 0.0 0.75
69 2 0.6582 0.375 0.375
70 4 0.0308 0.2192 0.5308
71 5 0.6863 0.5637 0.1863
72 6 0.9723 0.2328 0.6008
73 2 0.8418 0.625 0.125
74 4 0.4692 0.7808 0.9692
75 5 0.8137 0.4363 0.3137
76 6 0.5277 0.7672 0.8992
77 1 0.75 0.75 0.5
78 2 0.1582 0.375 0.875
79 4 0.5308 0.5308 0.7192
80 5 0.1863 0.1863 0.0637
81 6 0.4723 0.5172 0.6492
82 4 0.9692 0.9692 0.2808
83 5 0.3137 0.3137 0.9363
84 6 0.0277 0.9828 0.3508
85 1 0.25 0.25 0.5
86 4 0.4692 0.4692 0.2808
87 5 0.8137 0.8137 0.9363
88 6 0.5277 0.4828 0.3508
89 2 0.6582 0.875 0.875
90 4 0.0308 0.0308 0.7192
91 5 0.6863 0.6863 0.0637
92 6 0.9723 0.0172 0.6492
93 1 0.25 0.5 0.25
94 4 0.0308 0.7192 0.0308
95 5 0.6863 0.0637 0.6863
96 6 0.9723 0.7328 0.1008
97 2 0.8418 0.125 0.625
98 4 0.4692 0.2808 0.4692
99 5 0.8137 0.9363 0.8137
100 6 0.5277 0.2672 0.3992
101 1 0.75 0.0 0.25
102 2 0.3418 0.625 0.625
103 4 0.9692 0.7808 0.4692
104 5 0.3137 0.4363 0.8137
105 6 0.0277 0.7672 0.3992
106 4 0.5308 0.2192 0.0308
107 5 0.1863 0.5637 0.6863
108 6 0.4723 0.2328 0.1008
109 1 0.25 0.75 0.0
110 4 0.4692 0.9692 0.7808
111 5 0.8137 0.3137 0.4363
112 6 0.5277 0.9828 0.8508
113 4 0.0308 0.5308 0.2192
114 5 0.6863 0.1863 0.5637
115 6 0.9723 0.5172 0.1492
116 1 0.75 0.25 0.0
117 4 0.5308 0.0308 0.2192
118 5 0.1863 0.6863 0.5637
119 6 0.4723 0.0172 0.1492
120 4 0.9692 0.4692 0.7808
121 5 0.3137 0.8137 0.4363
122 6 0.0277 0.4828 0.8508
123 1 0.0 0.75 0.25
124 4 0.7808 0.9692 0.4692
125 5 0.4363 0.3137 0.8137
126 6 0.7223 0.9828 0.3992
127 4 0.2192 0.5308 0.0308
128 5 0.5637 0.1863 0.6863
129 6 0.2777 0.5172 0.1008
130 1 0.5 0.25 0.25
131 4 0.7192 0.0308 0.0308
132 5 0.0637 0.6863 0.6863
133 6 0.7777 0.0172 0.1008
134 4 0.2808 0.4692 0.4692
135 5 0.9363 0.8137 0.8137
136 6 0.2223 0.4828 0.3992
137 2 0.125 0.125 0.9082
138 2 0.125 0.9082 0.125
139 6 0.2672 0.3508 0.2223
140 6 0.3508 0.2223 0.2672
141 2 0.875 0.875 0.0918
142 2 0.875 0.0918 0.875
143 6 0.7328 0.6492 0.7777
144 6 0.6492 0.7777 0.7328
145 2 0.375 0.875 0.5918
146 2 0.875 0.5918 0.375
147 6 0.2328 0.6492 0.2777
148 6 0.6492 0.2777 0.2328
149 2 0.625 0.125 0.4082
150 2 0.125 0.4082 0.625
151 6 0.7672 0.3508 0.7223
152 6 0.3508 0.7223 0.7672
153 2 0.375 0.375 0.0918
154 2 0.375 0.0918 0.375
155 6 0.5172 0.6008 0.7777
156 6 0.6008 0.7777 0.5172
157 6 0.9828 0.8992 0.2223
158 6 0.8992 0.2223 0.9828
159 6 0.4828 0.8992 0.7223
160 6 0.8992 0.7223 0.4828
161 2 0.875 0.375 0.5918
162 2 0.375 0.5918 0.875
163 6 0.0172 0.6008 0.2777
164 6 0.6008 0.2777 0.0172
165 6 0.7328 0.1492 0.2777
166 6 0.1492 0.2777 0.7328
167 2 0.125 0.625 0.4082
168 2 0.625 0.4082 0.125
169 6 0.2672 0.8508 0.7223
170 6 0.8508 0.7223 0.2672
171 2 0.625 0.625 0.9082
172 2 0.625 0.9082 0.625
173 6 0.7672 0.8508 0.2223
174 6 0.8508 0.2223 0.7672
175 6 0.2328 0.1492 0.7777
176 6 0.1492 0.7777 0.2328
177 2 0.125 0.125 0.3418
178 2 0.125 0.3418 0.125
179 6 0.2672 0.8992 0.0277
180 6 0.8992 0.0277 0.2672
181 2 0.875 0.375 0.1582
182 2 0.375 0.1582 0.875
183 6 0.7328 0.6008 0.4723
184 6 0.6008 0.4723 0.7328
185 2 0.375 0.375 0.6582
186 2 0.375 0.6582 0.375
187 6 0.2328 0.6008 0.9723
188 6 0.6008 0.9723 0.2328
189 2 0.625 0.125 0.8418
190 2 0.125 0.8418 0.625
191 6 0.7672 0.8992 0.5277
192 6 0.8992 0.5277 0.7672
193 2 0.375 0.875 0.1582
194 2 0.875 0.1582 0.375
195 6 0.5172 0.6492 0.4723
196 6 0.6492 0.4723 0.5172
197 6 0.9828 0.3508 0.0277
198 6 0.3508 0.0277 0.9828
199 6 0.4828 0.3508 0.5277
200 6 0.3508 0.5277 0.4828
201 2 0.875 0.875 0.6582
202 2 0.875 0.6582 0.875
203 6 0.0172 0.6492 0.9723
204 6 0.6492 0.9723 0.0172
205 6 0.7328 0.1008 0.9723
206 6 0.1008 0.9723 0.7328
207 2 0.125 0.625 0.8418
208 2 0.625 0.8418 0.125
209 6 0.2672 0.3992 0.5277
210 6 0.3992 0.5277 0.2672
211 2 0.625 0.625 0.3418
212 2 0.625 0.3418 0.625
213 6 0.7672 0.3992 0.0277
214 6 0.3992 0.0277 0.7672
215 6 0.2328 0.1008 0.4723
216 6 0.1008 0.4723 0.2328
217 6 0.9828 0.8508 0.5277
218 6 0.8508 0.5277 0.9828
219 6 0.5172 0.1492 0.9723
220 6 0.1492 0.9723 0.5172
221 6 0.0172 0.1492 0.4723
222 6 0.1492 0.4723 0.0172
223 6 0.4828 0.8508 0.0277
224 6 0.8508 0.0277 0.4828
225 6 0.9828 0.3992 0.7223
226 6 0.3992 0.7223 0.9828
227 6 0.5172 0.1008 0.2777
228 6 0.1008 0.2777 0.5172
229 6 0.0172 0.1008 0.7777
230 6 0.1008 0.7777 0.0172
231 6 0.4828 0.3992 0.2223
232 6 0.3992 0.2223 0.4828
X-ray density (g/cm cub.) = 2.86
MU (1/cm) = 105.236 Mass attenuation coefficient (cm**2/g) = 36.823
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 2.592 6
2.1325 6
2.1325 6
2.1325 6
2.1325 6
2.1325 6
2.1325 6
2 Na 2.808 6
2.4854 5
2.4854 5
2.3878 6
2.3878 6
2.4093 6
2.4093 6
3 S 1.98 4
1.4827 5
1.4827 5
1.4827 5
1.4827 5
4 C 1.872 3
1.2873 6
1.2873 6
1.2873 6
5 O 3.264 4
3.0804 5
2.4212 5
2.4212 5
2.4212 5
6 O 3.264 7
3.085 6
2.2294 6
2.2294 6
3.1447 6
2.8811 6
2.8811 6
3.1447 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 1 1 1 6.371 12.742 0.062 159.47 8 134.0 309.2
2 2 2 0 10.44 20.879 0.101 58.01 12 81.0 61.7
3 1 3 0 11.688 23.377 0.113 45.85 12 0.0 0.0
4 3 1 0 11.688 23.377 0.113 45.85 12 0.0 0.0
5 1 1 3 12.267 24.535 0.119 41.43 24 292.4 1147.2
6 2 2 2 12.822 25.644 0.124 37.75 8 135.9 75.3
7 4 0 0 14.848 29.696 0.143 27.64 6 140.6 44.3
8 3 3 1 16.215 32.431 0.156 22.87 24 44.0 14.4
9 2 2 4 18.291 36.583 0.175 17.59 24 56.7 18.3
10 1 1 5 19.444 38.888 0.186 15.37 24 431.8 928.3
11 3 3 3 19.444 38.888 0.186 15.37 8 291.1 140.6
12 4 4 0 21.248 42.495 0.203 12.61 12 630.9 813.1
13 3 5 0 21.935 43.87 0.209 11.74 12 0.0 0.0
14 5 3 0 21.935 43.87 0.209 11.74 12 0.0 0.0
15 1 3 5 22.272 44.544 0.212 11.34 24 244.2 219.2
16 5 3 1 22.272 44.544 0.212 11.34 24 16.0 0.9
17 4 4 2 22.605 45.211 0.215 10.97 24 100.0 35.5
18 2 6 0 23.902 47.804 0.226 9.67 12 127.5 25.5
19 6 2 0 23.902 47.804 0.226 9.67 12 150.7 35.6
20 3 3 5 24.841 49.681 0.235 8.86 24 118.5 40.3
21 2 2 6 25.148 50.295 0.238 8.61 24 259.4 187.8
22 4 4 4 26.35 52.699 0.248 7.74 8 233.9 45.8
23 1 7 0 26.936 53.873 0.253 7.37 12 0.0 0.0
24 7 1 0 26.936 53.873 0.253 7.37 12 0.0 0.0
25 1 1 7 27.226 54.453 0.256 7.19 24 304.7 216.3
26 5 5 1 27.226 54.453 0.256 7.19 24 47.3 5.2
27 2 4 6 28.647 57.294 0.268 6.41 24 138.3 39.7
28 6 4 2 28.647 57.294 0.268 6.41 24 60.3 7.6
29 1 3 7 29.478 58.955 0.275 6.01 24 56.1 6.1
30 5 5 3 29.478 58.955 0.275 6.01 24 207.9 84.1
31 7 3 1 29.478 58.955 0.275 6.01 24 89.2 15.5
32 8 0 0 30.831 61.662 0.286 5.43 6 552.2 134.2
33 3 3 7 31.627 63.254 0.293 5.14 24 236.6 93.2
34 4 4 6 31.89 63.779 0.295 5.04 24 106.6 18.6
35 2 2 8 32.929 65.858 0.304 4.71 24 199.9 60.9
36 6 6 0 32.929 65.858 0.304 4.71 12 173.2 22.9
37 5 7 0 33.442 66.885 0.308 4.55 12 0.0 0.0
38 7 5 0 33.442 66.885 0.308 4.55 12 0.0 0.0
39 1 5 7 33.698 67.395 0.31 4.48 24 135.7 26.7
40 5 5 5 33.698 67.395 0.31 4.48 8 508.8 125.3
41 7 5 1 33.698 67.395 0.31 4.48 24 328.6 156.8
42 6 6 2 33.952 67.904 0.312 4.41 24 377.9 204.1
43 4 8 0 34.96 69.92 0.32 4.15 12 114.6 8.8
44 8 4 0 34.96 69.92 0.32 4.15 12 29.0 0.6
45 1 1 9 35.708 71.415 0.326 3.98 24 49.6 3.2
46 3 5 7 35.708 71.415 0.326 3.98 24 49.4 3.1
47 7 5 3 35.708 71.415 0.326 3.98 24 99.8 12.9
48 2 4 8 35.955 71.911 0.328 3.93 24 66.5 5.6
49 8 4 2 35.955 71.911 0.328 3.93 24 142.8 26.0
50 6 6 4 36.94 73.879 0.336 3.73 24 38.3 1.8
51 3 9 0 37.428 74.856 0.34 3.64 12 0.0 0.0
52 9 3 0 37.428 74.856 0.34 3.64 12 0.0 0.0
53 1 3 9 37.671 75.343 0.342 3.6 24 243.9 69.4
54 9 3 1 37.671 75.343 0.342 3.6 24 140.3 23.0
55 4 4 8 38.88 77.761 0.351 3.41 24 360.8 143.7
56 3 3 9 39.6 79.201 0.356 3.31 24 78.8 6.6
57 5 5 7 39.6 79.201 0.356 3.31 24 45.5 2.2
58 7 7 1 39.6 79.201 0.356 3.31 24 175.3 32.9
59 2 6 8 40.793 81.586 0.365 3.16 24 55.6 3.2
60 2 10 0 40.793 81.586 0.365 3.16 12 37.9 0.7
61 8 6 2 40.793 81.586 0.365 3.16 24 19.9 0.4
62 10 2 0 40.793 81.586 0.365 3.16 12 135.5 9.4
63 1 5 9 41.505 83.009 0.37 3.09 24 325.6 106.0
64 7 7 3 41.505 83.009 0.37 3.09 24 9.0 0.1
65 9 5 1 41.505 83.009 0.37 3.09 24 168.7 28.4
66 2 2 10 41.742 83.483 0.372 3.06 24 115.5 13.2
67 6 6 6 41.742 83.483 0.372 3.06 8 265.0 23.2
68 3 5 9 43.394 86.788 0.384 2.92 24 34.9 1.2
69 9 5 3 43.394 86.788 0.384 2.92 24 89.9 7.7
70 4 6 8 43.629 87.259 0.386 2.91 24 101.9 9.8
71 8 6 4 43.629 87.259 0.386 2.91 24 10.1 0.1
72 2 4 10 44.57 89.141 0.392 2.85 24 10.6 0.1
73 10 4 2 44.57 89.141 0.392 2.85 24 108.9 11.0
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 1 1 6.371 12.742 8.06096 309.2 27.0 27.2 5.6
2 2 2 0 10.44 20.879 4.93631 61.7 5.4 5.4 5.6
3 1 1 3 12.267 24.535 4.2097 1147.2 100.0 100.0 5.6
4 2 2 2 12.822 25.644 4.03048 75.3 6.6 6.6 5.6
5 4 0 0 14.848 29.696 3.4905 44.3 3.9 3.8 5.6
6 3 3 1 16.215 32.431 3.2031 14.4 1.3 1.2 5.6
7 2 2 4 18.291 36.583 2.84998 18.3 1.6 1.6 5.7
8 1 1 5 19.444 38.888 2.68699 1068.9 93.2 92.0 5.7
9 4 4 0 21.248 42.495 2.46816 813.1 70.9 69.8 5.7
10 1 3 5 22.272 44.544 2.36001 220.1 19.2 18.8 5.7
11 4 4 2 22.605 45.211 2.327 35.5 3.1 3.0 5.7
12 6 2 0 23.902 47.804 2.20759 61.0 5.3 5.2 5.7
13 3 3 5 24.841 49.681 2.12919 40.3 3.5 3.4 5.7
14 2 2 6 25.148 50.295 2.10485 187.8 16.4 16.0 5.8
15 4 4 4 26.35 52.699 2.01524 45.8 4.0 3.9 5.8
16 1 1 7 27.226 54.453 1.95507 221.5 19.3 18.7 5.8
17 2 4 6 28.647 57.294 1.86575 47.3 4.1 4.0 5.8
18 7 3 1 29.478 58.955 1.8177 105.7 9.2 8.9 5.8
19 8 0 0 30.831 61.662 1.74525 134.2 11.7 11.2 5.8
20 3 3 7 31.627 63.254 1.70573 93.2 8.1 7.8 5.9
21 4 4 6 31.89 63.779 1.69314 18.6 1.6 1.5 5.9
22 2 2 8 32.929 65.858 1.64544 83.8 7.3 7.0 5.9
23 7 5 1 33.698 67.395 1.61219 308.8 26.9 25.6 5.9
24 6 6 2 33.952 67.904 1.60155 204.1 17.8 16.9 5.9
25 7 5 3 35.708 71.415 1.53253 19.2 1.7 1.6 5.9
26 8 4 2 35.955 71.911 1.52338 31.6 2.8 2.6 5.9
27 1 3 9 37.671 75.343 1.46362 92.4 8.1 7.5 6.0
28 4 4 8 38.88 77.761 1.42499 143.7 12.5 11.7 6.0
29 7 7 1 39.6 79.201 1.40323 41.8 3.6 3.4 6.0
30 10 2 0 40.793 81.586 1.36909 13.7 1.2 1.1 6.1
31 1 5 9 41.505 83.009 1.34976 134.5 11.7 10.8 6.1
32 6 6 6 41.742 83.483 1.34349 36.5 3.2 2.9 6.1
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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