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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ZUNYITE
1, t-zunyite
Al(12.98)Si(5.01)P(0.03)F(3.36)(OH)(14.2)O(20)Cl(1.07)
Cubic F 4(-)3m Z = 4
R =0.082 NR =566
16 .4 .1991
Ref.Str.:
Louisnathan S.J., Gibbs G.V. (1972)
* Amer. Mineral., 57, 1089-1108
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 13.86 alpha = 90.0
b = 13.86 beta = 90.0
c = 13.86 gamma = 90.0
Unit cell volume (cub. angs.) = 2662.5
Molar volume ( cub.cm/mol.) = 400.93
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.25 0.25 0.25 0.14 Si = 1.00
2 0.75 0.75 0.75 0.26 Al = 1.00
3 0.1143 0.1143 0.1143 0.13 Si = 1.00
4 0.0854 0.0854 0.7669 0.31 Al = 1.00
5 0.825 0.825 0.825 0.46 O = 1.00
6 0.1822 0.1822 0.1822 0.8 O = 1.00
7 0.28 0.0 0.0 0.79 O = 1.00
8 0.32 0.0 0.0 4.6 H = 1.00
9 0.1783 0.1783 0.5454 0.25 O = 1.00
10 0.1377 0.1377 0.0013 0.41 O = 1.00
11 0.5 0.5 0.5 0.63 Cl = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.25 0.25 0.25
2 2 0.75 0.75 0.75
3 3 0.1143 0.1143 0.1143
4 4 0.0854 0.0854 0.7669
5 5 0.825 0.825 0.825
6 6 0.1822 0.1822 0.1822
7 7 0.28 0.0 0.0
8 8 0.32 0.0 0.0
9 9 0.1783 0.1783 0.5454
10 10 0.1377 0.1377 0.0013
11 11 0.5 0.5 0.5
12 1 0.25 0.75 0.75
13 2 0.75 0.25 0.25
14 3 0.3857 0.8857 0.6143
15 4 0.4146 0.9146 0.2669
16 5 0.675 0.175 0.325
17 6 0.3178 0.8178 0.6822
18 7 0.22 0.0 0.5
19 8 0.18 0.0 0.5
20 9 0.3217 0.8217 0.0454
21 10 0.3623 0.8623 0.5013
22 11 0.0 0.5 0.0
23 1 0.75 0.75 0.25
24 2 0.25 0.25 0.75
25 3 0.8857 0.6143 0.3857
26 4 0.9146 0.5854 0.7331
27 5 0.175 0.325 0.675
28 6 0.8178 0.6822 0.3178
29 7 0.72 0.5 0.5
30 8 0.68 0.5 0.5
31 9 0.8217 0.6783 0.9546
32 10 0.8623 0.6377 0.4987
33 11 0.5 0.0 0.0
34 1 0.75 0.25 0.75
35 2 0.25 0.75 0.25
36 3 0.6143 0.3857 0.8857
37 4 0.5854 0.4146 0.2331
38 5 0.325 0.675 0.175
39 6 0.6822 0.3178 0.8178
40 7 0.78 0.5 0.0
41 8 0.82 0.5 0.0
42 9 0.6783 0.3217 0.4546
43 10 0.6377 0.3623 0.9987
44 11 0.0 0.0 0.5
45 7 0.0 0.28 0.0
46 8 0.0 0.32 0.0
47 3 0.8857 0.3857 0.6143
48 4 0.9146 0.4146 0.2669
49 5 0.175 0.675 0.325
50 6 0.8178 0.3178 0.6822
51 7 0.0 0.22 0.5
52 8 0.0 0.18 0.5
53 9 0.8217 0.3217 0.0454
54 10 0.8623 0.3623 0.5013
55 3 0.6143 0.8857 0.3857
56 4 0.5854 0.9146 0.7331
57 5 0.325 0.175 0.675
58 6 0.6822 0.8178 0.3178
59 7 0.5 0.72 0.5
60 8 0.5 0.68 0.5
61 9 0.6783 0.8217 0.9546
62 10 0.6377 0.8623 0.4987
63 3 0.3857 0.6143 0.8857
64 4 0.4146 0.5854 0.2331
65 5 0.675 0.325 0.175
66 6 0.3178 0.6822 0.8178
67 7 0.5 0.78 0.0
68 8 0.5 0.82 0.0
69 9 0.3217 0.6783 0.4546
70 10 0.3623 0.6377 0.9987
71 3 0.8857 0.8857 0.1143
72 4 0.9146 0.9146 0.7669
73 5 0.175 0.175 0.825
74 6 0.8178 0.8178 0.1822
75 7 0.72 0.0 0.0
76 8 0.68 0.0 0.0
77 9 0.8217 0.8217 0.5454
78 10 0.8623 0.8623 0.0013
79 3 0.6143 0.1143 0.6143
80 4 0.5854 0.0854 0.2669
81 5 0.325 0.825 0.325
82 6 0.6822 0.1822 0.6822
83 7 0.78 0.0 0.5
84 8 0.82 0.0 0.5
85 9 0.6783 0.1783 0.0454
86 10 0.6377 0.1377 0.5013
87 3 0.1143 0.3857 0.3857
88 4 0.0854 0.4146 0.7331
89 5 0.825 0.675 0.675
90 6 0.1822 0.3178 0.3178
91 7 0.28 0.5 0.5
92 8 0.32 0.5 0.5
93 9 0.1783 0.3217 0.9546
94 10 0.1377 0.3623 0.4987
95 7 0.22 0.5 0.0
96 8 0.18 0.5 0.0
97 7 0.0 0.72 0.0
98 8 0.0 0.68 0.0
99 3 0.1143 0.6143 0.6143
100 4 0.0854 0.5854 0.2669
101 5 0.825 0.325 0.325
102 6 0.1822 0.6822 0.6822
103 7 0.0 0.78 0.5
104 8 0.0 0.82 0.5
105 9 0.1783 0.6783 0.0454
106 10 0.1377 0.6377 0.5013
107 3 0.3857 0.1143 0.3857
108 4 0.4146 0.0854 0.7331
109 5 0.675 0.825 0.675
110 6 0.3178 0.1822 0.3178
111 7 0.5 0.28 0.5
112 8 0.5 0.32 0.5
113 9 0.3217 0.1783 0.9546
114 10 0.3623 0.1377 0.4987
115 7 0.5 0.22 0.0
116 8 0.5 0.18 0.0
117 3 0.3857 0.3857 0.1143
118 4 0.4146 0.4146 0.7669
119 5 0.675 0.675 0.825
120 6 0.3178 0.3178 0.1822
121 9 0.3217 0.3217 0.5454
122 10 0.3623 0.3623 0.0013
123 3 0.8857 0.1143 0.8857
124 4 0.9146 0.0854 0.2331
125 5 0.175 0.825 0.175
126 6 0.8178 0.1822 0.8178
127 9 0.8217 0.1783 0.4546
128 10 0.8623 0.1377 0.9987
129 3 0.1143 0.8857 0.8857
130 4 0.0854 0.9146 0.2331
131 5 0.825 0.175 0.175
132 6 0.1822 0.8178 0.8178
133 9 0.1783 0.8217 0.4546
134 10 0.1377 0.8623 0.9987
135 3 0.6143 0.6143 0.1143
136 4 0.5854 0.5854 0.7669
137 5 0.325 0.325 0.825
138 6 0.6822 0.6822 0.1822
139 9 0.6783 0.6783 0.5454
140 10 0.6377 0.6377 0.0013
141 4 0.0854 0.7669 0.0854
142 4 0.7669 0.0854 0.0854
143 7 0.0 0.0 0.28
144 8 0.0 0.0 0.32
145 9 0.1783 0.5454 0.1783
146 9 0.5454 0.1783 0.1783
147 10 0.1377 0.0013 0.1377
148 10 0.0013 0.1377 0.1377
149 4 0.9146 0.2669 0.4146
150 4 0.2669 0.4146 0.9146
151 7 0.0 0.5 0.22
152 8 0.0 0.5 0.18
153 9 0.8217 0.0454 0.3217
154 9 0.0454 0.3217 0.8217
155 10 0.8623 0.5013 0.3623
156 10 0.5013 0.3623 0.8623
157 4 0.5854 0.7331 0.9146
158 4 0.7331 0.9146 0.5854
159 7 0.5 0.5 0.72
160 8 0.5 0.5 0.68
161 9 0.6783 0.9546 0.8217
162 9 0.9546 0.8217 0.6783
163 10 0.6377 0.4987 0.8623
164 10 0.4987 0.8623 0.6377
165 4 0.4146 0.2331 0.5854
166 4 0.2331 0.5854 0.4146
167 7 0.5 0.0 0.78
168 8 0.5 0.0 0.82
169 9 0.3217 0.4546 0.6783
170 9 0.4546 0.6783 0.3217
171 10 0.3623 0.9987 0.6377
172 10 0.9987 0.6377 0.3623
173 4 0.4146 0.2669 0.9146
174 4 0.2669 0.9146 0.4146
175 7 0.5 0.0 0.22
176 8 0.5 0.0 0.18
177 9 0.3217 0.0454 0.8217
178 9 0.0454 0.8217 0.3217
179 10 0.3623 0.5013 0.8623
180 10 0.5013 0.8623 0.3623
181 4 0.9146 0.7331 0.5854
182 4 0.7331 0.5854 0.9146
183 9 0.8217 0.9546 0.6783
184 9 0.9546 0.6783 0.8217
185 10 0.8623 0.4987 0.6377
186 10 0.4987 0.6377 0.8623
187 4 0.5854 0.2331 0.4146
188 4 0.2331 0.4146 0.5854
189 7 0.0 0.5 0.78
190 8 0.0 0.5 0.82
191 9 0.6783 0.4546 0.3217
192 9 0.4546 0.3217 0.6783
193 10 0.6377 0.9987 0.3623
194 10 0.9987 0.3623 0.6377
195 4 0.9146 0.7669 0.9146
196 4 0.7669 0.9146 0.9146
197 7 0.0 0.0 0.72
198 8 0.0 0.0 0.68
199 9 0.8217 0.5454 0.8217
200 9 0.5454 0.8217 0.8217
201 10 0.8623 0.0013 0.8623
202 10 0.0013 0.8623 0.8623
203 4 0.0854 0.2669 0.5854
204 4 0.2669 0.5854 0.0854
205 9 0.1783 0.0454 0.6783
206 9 0.0454 0.6783 0.1783
207 10 0.1377 0.5013 0.6377
208 10 0.5013 0.6377 0.1377
209 4 0.4146 0.7331 0.0854
210 4 0.7331 0.0854 0.4146
211 7 0.5 0.5 0.28
212 8 0.5 0.5 0.32
213 9 0.3217 0.9546 0.1783
214 9 0.9546 0.1783 0.3217
215 10 0.3623 0.4987 0.1377
216 10 0.4987 0.1377 0.3623
217 4 0.5854 0.2669 0.0854
218 4 0.2669 0.0854 0.5854
219 9 0.6783 0.0454 0.1783
220 9 0.0454 0.1783 0.6783
221 10 0.6377 0.5013 0.1377
222 10 0.5013 0.1377 0.6377
223 4 0.0854 0.7331 0.4146
224 4 0.7331 0.4146 0.0854
225 9 0.1783 0.9546 0.3217
226 9 0.9546 0.3217 0.1783
227 10 0.1377 0.4987 0.3623
228 10 0.4987 0.3623 0.1377
229 4 0.4146 0.7669 0.4146
230 4 0.7669 0.4146 0.4146
231 9 0.3217 0.5454 0.3217
232 9 0.5454 0.3217 0.3217
233 10 0.3623 0.0013 0.3623
234 10 0.0013 0.3623 0.3623
235 4 0.0854 0.2331 0.9146
236 4 0.2331 0.9146 0.0854
237 9 0.1783 0.4546 0.8217
238 9 0.4546 0.8217 0.1783
239 10 0.1377 0.9987 0.8623
240 10 0.9987 0.8623 0.1377
241 4 0.9146 0.2331 0.0854
242 4 0.2331 0.0854 0.9146
243 9 0.8217 0.4546 0.1783
244 9 0.4546 0.1783 0.8217
245 10 0.8623 0.9987 0.1377
246 10 0.9987 0.1377 0.8623
247 4 0.5854 0.7669 0.5854
248 4 0.7669 0.5854 0.5854
249 9 0.6783 0.5454 0.6783
250 9 0.5454 0.6783 0.6783
251 10 0.6377 0.0013 0.6377
252 10 0.0013 0.6377 0.6377
X-ray density (g/cm cub.) = 2.84
MU (1/cm) = 90.55 Mass attenuation coefficient (cm**2/g) = 31.832
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Si 2.64 4
1.6276 6
1.6276 6
1.6276 6
1.6276 6
2 Al 2.856 4
1.8005 5
1.8005 5
1.8005 5
1.8005 5
3 Si 2.64 4
1.63 6
1.632 10
1.632 10
1.632 10
4 Al 2.856 6
1.9321 5
1.7957 7
1.8637 9
1.8637 9
1.9282 10
1.9282 10
5 O 3.804 15
2.7134 9
2.7134 9
3.7261 7
2.5506 10
2.9401 5
3.7261 7
2.9401 5
2.9401 5
2.7134 9
2.7134 9
2.7134 9
2.7134 9
3.7261 7
2.5506 10
2.5506 10
6 O 3.804 12
2.6547 10
2.6579 6
3.7003 9
2.6579 6
3.7003 9
2.6579 6
2.6547 10
2.6547 10
3.7003 9
3.7003 9
3.7003 9
3.7003 9
7 O 3.804 11
2.7446 10
2.6148 9
3.0492 11
3.7261 5
2.6148 9
3.7261 5
2.7446 10
2.7446 10
2.6148 9
2.6148 9
2.7446 10
8 H 2.172 1
0.5544 7
9 O 3.804 14
2.6148 7
2.7134 5
3.5511 11
2.6148 7
2.7134 5
3.7003 6
2.6906 10
3.7003 6
2.6906 10
2.8108 9
3.7864 10
3.7864 10
2.605 9
2.605 9
10 O 3.804 12
2.6547 6
2.7446 7
2.7446 7
2.5506 5
2.6906 9
2.6906 9
2.6736 10
2.6736 10
3.7864 9
3.7864 9
2.7245 10
2.7245 10
11 Cl 4.344 18
3.0492 7
3.5511 9
3.0492 7
3.5511 9
3.0492 7
3.0492 7
3.5511 9
3.5511 9
3.0492 7
3.5511 9
3.5511 9
3.5511 9
3.5511 9
3.0492 7
3.5511 9
3.5511 9
3.5511 9
3.5511 9
X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 1 1 5.524 11.048 0.062 212.87 8 215.0 1110.0
2 2 0 0 6.382 12.763 0.072 158.92 6 54.6 40.1
3 2 2 0 9.044 18.088 0.102 78.01 12 39.9 21.0
4 1 1 3 10.622 21.243 0.12 55.96 24 234.0 1037.6
5 2 2 2 11.1 22.2 0.125 51.06 8 318.9 586.0
6 4 0 0 12.844 25.689 0.144 37.61 6 52.7 8.8
7 3 3 1 14.019 28.039 0.157 31.25 24 125.0 165.3
8 4 2 0 14.391 28.783 0.161 29.55 24 1.6 0.0
9 2 2 4 15.799 31.598 0.177 24.19 24 235.1 452.8
10 1 1 5 16.785 33.57 0.187 21.22 24 261.2 490.3
11 3 3 3 16.785 33.57 0.187 21.22 8 529.8 672.2
12 4 4 0 18.324 36.647 0.204 17.52 12 186.0 102.6
13 5 3 1 19.195 38.391 0.213 15.81 48 85.5 78.2
14 4 4 2 19.479 38.957 0.216 15.31 24 9.6 0.5
15 6 0 0 19.479 38.957 0.216 15.31 6 38.6 1.9
16 6 2 0 20.579 41.157 0.228 13.55 24 68.6 21.6
17 3 3 5 21.373 42.746 0.237 12.45 24 229.0 221.0
18 2 2 6 21.632 43.265 0.239 12.11 24 117.4 56.5
19 4 4 4 22.646 45.292 0.25 10.93 8 492.5 299.0
20 1 1 7 23.384 46.768 0.258 10.16 24 64.2 14.2
21 5 5 1 23.384 46.768 0.258 10.16 24 155.8 83.5
22 6 4 0 23.626 47.252 0.26 9.93 24 4.1 0.1
23 6 4 2 24.575 49.151 0.27 9.08 48 162.8 162.9
24 5 5 3 25.27 50.54 0.277 8.52 24 227.5 149.2
25 7 3 1 25.27 50.54 0.277 8.52 48 49.0 13.8
26 8 0 0 26.398 52.796 0.289 7.71 6 163.8 17.5
27 3 3 7 27.059 54.118 0.295 7.29 24 114.2 32.2
28 4 4 6 27.277 54.554 0.297 7.16 24 61.7 9.2
29 8 2 0 27.277 54.554 0.297 7.16 24 173.5 73.0
30 2 2 8 28.137 56.273 0.306 6.67 24 134.2 40.7
31 6 6 0 28.137 56.273 0.306 6.67 12 659.8 491.6
32 5 5 5 28.77 57.541 0.312 6.34 8 125.9 11.3
33 7 5 1 28.77 57.541 0.312 6.34 48 115.3 57.1
34 6 6 2 28.98 57.959 0.314 6.24 24 199.8 84.3
35 8 4 0 29.807 59.615 0.323 5.86 24 52.7 5.5
36 1 1 9 30.419 60.838 0.329 5.6 24 165.3 51.8
37 7 5 3 30.419 60.838 0.329 5.6 48 176.6 118.2
38 8 4 2 30.621 61.242 0.331 5.52 48 153.2 87.7
39 6 6 4 31.423 62.845 0.338 5.21 24 45.8 3.7
40 9 3 1 32.016 64.032 0.344 5.0 48 169.2 97.0
41 4 4 8 32.992 65.985 0.353 4.69 24 271.4 116.8
42 3 3 9 33.571 67.142 0.359 4.52 24 279.4 119.4
43 5 5 7 33.571 67.142 0.359 4.52 24 83.0 10.5
44 7 7 1 33.571 67.142 0.359 4.52 24 277.8 118.1
45 8 6 0 33.763 67.526 0.361 4.46 24 104.9 16.6
46 10 0 0 33.763 67.526 0.361 4.46 6 163.1 10.0
47 8 6 2 34.525 69.05 0.368 4.26 48 138.6 55.5
48 10 2 0 34.525 69.05 0.368 4.26 24 32.1 1.5
X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (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 5.524 11.048 8.00207 1110.0 95.5 97.0 5.6
2 2 0 0 6.382 12.763 6.93 40.1 3.4 3.5 5.6
3 2 2 0 9.044 18.088 4.90025 21.0 1.8 1.8 5.6
4 1 1 3 10.622 21.243 4.17895 1037.6 89.3 90.1 5.6
5 2 2 2 11.1 22.2 4.00104 586.0 50.4 50.9 5.6
6 3 3 1 14.019 28.039 3.1797 165.3 14.2 14.3 5.6
7 2 2 4 15.799 31.598 2.82916 452.8 38.9 39.0 5.6
8 3 3 3 16.785 33.57 2.66736 1162.5 100.0 100.0 5.7
9 4 4 0 18.324 36.647 2.45012 102.6 8.8 8.8 5.7
10 5 3 1 19.195 38.391 2.34277 78.2 6.7 6.7 5.7
11 6 2 0 20.579 41.157 2.19146 21.6 1.9 1.8 5.7
12 3 3 5 21.373 42.746 2.11363 221.0 19.0 18.8 5.7
13 2 2 6 21.632 43.265 2.08947 56.5 4.9 4.8 5.7
14 4 4 4 22.646 45.292 2.00052 299.0 25.7 25.4 5.7
15 5 5 1 23.384 46.768 1.94079 97.7 8.4 8.3 5.7
16 6 4 2 24.575 49.151 1.85212 162.9 14.0 13.8 5.7
17 5 5 3 25.27 50.54 1.80442 163.1 14.0 13.8 5.8
18 8 0 0 26.398 52.796 1.7325 17.5 1.5 1.5 5.8
19 3 3 7 27.059 54.118 1.69327 32.2 2.8 2.7 5.8
20 8 2 0 27.277 54.554 1.68077 82.2 7.1 6.9 5.8
21 6 6 0 28.137 56.273 1.63342 532.3 45.8 44.7 5.8
22 7 5 1 28.77 57.541 1.60041 68.5 5.9 5.7 5.8
23 6 6 2 28.98 57.959 1.58985 84.3 7.3 7.1 5.8
24 7 5 3 30.419 60.838 1.52133 170.0 14.6 14.2 5.8
25 8 4 2 30.621 61.242 1.51225 87.7 7.5 7.3 5.8
26 9 3 1 32.016 64.032 1.45292 97.0 8.3 8.0 5.9
27 4 4 8 32.992 65.985 1.41458 116.8 10.1 9.7 5.9
28 3 3 9 33.571 67.142 1.39298 248.0 21.3 20.5 5.9
29 8 6 0 33.763 67.526 1.386 26.7 2.3 2.2 5.9
30 8 6 2 34.525 69.05 1.35908 56.9 4.9 4.7 5.9
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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