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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KATOITE
8, t-garnet, at 200'K, f-hydrogarnet, DN
Ca(3)Al(2)[SiO(4)](1.12)(OH)(7.5)
Cubic I a3d Z = 8
R =0.0335 NR =331
21 .9 .1903
Ref.Str.:
S.O. Ferro, E. Galli, G. Vezzalini et al. (2003)
* Eur. J. Mineral., 108, 1-8
Reserv:
From Dunabogdany, Hungary. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 12.27 alpha = 90.0
b = 12.27 beta = 90.0
c = 12.27 gamma = 90.0
Unit cell volume (cub. angs.) = 1847.28
Molar volume ( cub.cm/mol.) = 139.09
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.125 0.0 0.25 0.0 Ca = 0.97, Ca = 0.0
2 0.0 0.0 0.0 0.0 Al = 1.00
3 0.375 0.0 0.25 0.0 Si = 0.36, Si = 0.0
4 0.0324 0.0498 0.6445 0.0 O = 1.00
5 0.075 0.061 0.655 0.0 H = 0.64, H = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.125 0.0 0.25
2 2 0.0 0.0 0.0
3 3 0.375 0.0 0.25
4 4 0.0324 0.0498 0.6445
5 5 0.075 0.061 0.655
6 1 0.875 0.0 0.75
7 3 0.625 0.0 0.75
8 4 0.9676 0.9502 0.3555
9 5 0.925 0.939 0.345
10 1 0.75 0.375 0.0
11 1 0.375 0.0 0.75
12 1 0.75 0.625 0.5
13 2 0.75 0.25 0.75
14 2 0.5 0.0 0.5
15 2 0.75 0.75 0.25
16 3 0.75 0.625 0.0
17 3 0.125 0.0 0.75
18 3 0.75 0.375 0.5
19 4 0.7002 0.2824 0.3945
20 4 0.4676 0.9502 0.1445
21 4 0.7998 0.7176 0.8945
22 5 0.689 0.325 0.405
23 5 0.425 0.939 0.155
24 5 0.811 0.675 0.905
25 1 0.75 0.125 0.5
26 1 0.625 0.0 0.25
27 1 0.75 0.875 0.0
28 3 0.75 0.875 0.5
29 3 0.875 0.0 0.25
30 3 0.75 0.125 0.0
31 4 0.7998 0.2176 0.1055
32 4 0.5324 0.0498 0.8555
33 4 0.7002 0.7824 0.6055
34 5 0.811 0.175 0.095
35 5 0.575 0.061 0.845
36 5 0.689 0.825 0.595
37 2 0.0 0.0 0.5
38 4 0.9676 0.0498 0.1445
39 5 0.925 0.061 0.155
40 4 0.0324 0.9502 0.8555
41 5 0.075 0.939 0.845
42 1 0.25 0.375 0.5
43 1 0.25 0.625 0.0
44 2 0.25 0.25 0.25
45 2 0.5 0.0 0.0
46 2 0.25 0.75 0.75
47 3 0.25 0.625 0.5
48 3 0.25 0.375 0.0
49 4 0.2998 0.2824 0.8945
50 4 0.5324 0.9502 0.6445
51 4 0.2002 0.7176 0.3945
52 5 0.311 0.325 0.905
53 5 0.575 0.939 0.655
54 5 0.189 0.675 0.405
55 1 0.25 0.125 0.0
56 1 0.25 0.875 0.5
57 3 0.25 0.875 0.0
58 3 0.25 0.125 0.5
59 4 0.2002 0.2176 0.6055
60 4 0.4676 0.0498 0.3555
61 4 0.2998 0.7824 0.1055
62 5 0.189 0.175 0.595
63 5 0.425 0.061 0.345
64 5 0.311 0.825 0.095
65 1 0.375 0.5 0.25
66 2 0.5 0.5 0.5
67 3 0.125 0.5 0.25
68 4 0.4676 0.4502 0.8555
69 5 0.425 0.439 0.845
70 1 0.625 0.5 0.75
71 3 0.875 0.5 0.75
72 4 0.5324 0.5498 0.1445
73 5 0.575 0.561 0.155
74 1 0.125 0.5 0.75
75 2 0.0 0.5 0.0
76 3 0.375 0.5 0.75
77 4 0.0324 0.5498 0.3555
78 5 0.075 0.561 0.345
79 1 0.875 0.5 0.25
80 3 0.625 0.5 0.25
81 4 0.9676 0.4502 0.6445
82 5 0.925 0.439 0.655
83 2 0.5 0.5 0.0
84 4 0.5324 0.4502 0.3555
85 5 0.575 0.439 0.345
86 4 0.4676 0.5498 0.6445
87 5 0.425 0.561 0.655
88 2 0.0 0.5 0.5
89 4 0.9676 0.5498 0.8555
90 5 0.925 0.561 0.845
91 4 0.0324 0.4502 0.1445
92 5 0.075 0.439 0.155
93 1 0.0 0.25 0.125
94 3 0.0 0.25 0.375
95 4 0.0498 0.6445 0.0324
96 4 0.6445 0.0324 0.0498
97 5 0.061 0.655 0.075
98 5 0.655 0.075 0.061
99 1 0.0 0.75 0.875
100 3 0.0 0.75 0.625
101 4 0.9502 0.3555 0.9676
102 4 0.3555 0.9676 0.9502
103 5 0.939 0.345 0.925
104 5 0.345 0.925 0.939
105 1 0.0 0.75 0.375
106 1 0.5 0.75 0.625
107 3 0.0 0.75 0.125
108 3 0.5 0.75 0.375
109 4 0.2824 0.3945 0.7002
110 4 0.3945 0.7002 0.2824
111 4 0.9502 0.1445 0.4676
112 4 0.1445 0.4676 0.9502
113 4 0.7176 0.8945 0.7998
114 4 0.8945 0.7998 0.7176
115 5 0.325 0.405 0.689
116 5 0.405 0.689 0.325
117 5 0.939 0.155 0.425
118 5 0.155 0.425 0.939
119 5 0.675 0.905 0.811
120 5 0.905 0.811 0.675
121 1 0.5 0.75 0.125
122 1 0.0 0.25 0.625
123 3 0.5 0.75 0.875
124 3 0.0 0.25 0.875
125 4 0.2176 0.1055 0.7998
126 4 0.1055 0.7998 0.2176
127 4 0.0498 0.8555 0.5324
128 4 0.8555 0.5324 0.0498
129 4 0.7824 0.6055 0.7002
130 4 0.6055 0.7002 0.7824
131 5 0.175 0.095 0.811
132 5 0.095 0.811 0.175
133 5 0.061 0.845 0.575
134 5 0.845 0.575 0.061
135 5 0.825 0.595 0.689
136 5 0.595 0.689 0.825
137 4 0.0498 0.1445 0.9676
138 4 0.1445 0.9676 0.0498
139 5 0.061 0.155 0.925
140 5 0.155 0.925 0.061
141 4 0.9502 0.8555 0.0324
142 4 0.8555 0.0324 0.9502
143 5 0.939 0.845 0.075
144 5 0.845 0.075 0.939
145 1 0.5 0.25 0.375
146 3 0.5 0.25 0.625
147 4 0.2824 0.8945 0.2998
148 4 0.8945 0.2998 0.2824
149 4 0.9502 0.6445 0.5324
150 4 0.6445 0.5324 0.9502
151 4 0.7176 0.3945 0.2002
152 4 0.3945 0.2002 0.7176
153 5 0.325 0.905 0.311
154 5 0.905 0.311 0.325
155 5 0.939 0.655 0.575
156 5 0.655 0.575 0.939
157 5 0.675 0.405 0.189
158 5 0.405 0.189 0.675
159 1 0.5 0.25 0.875
160 3 0.5 0.25 0.125
161 4 0.2176 0.6055 0.2002
162 4 0.6055 0.2002 0.2176
163 4 0.0498 0.3555 0.4676
164 4 0.3555 0.4676 0.0498
165 4 0.7824 0.1055 0.2998
166 4 0.1055 0.2998 0.7824
167 5 0.175 0.595 0.189
168 5 0.595 0.189 0.175
169 5 0.061 0.345 0.425
170 5 0.345 0.425 0.061
171 5 0.825 0.095 0.311
172 5 0.095 0.311 0.825
173 4 0.4502 0.8555 0.4676
174 4 0.8555 0.4676 0.4502
175 5 0.439 0.845 0.425
176 5 0.845 0.425 0.439
177 4 0.5498 0.1445 0.5324
178 4 0.1445 0.5324 0.5498
179 5 0.561 0.155 0.575
180 5 0.155 0.575 0.561
181 4 0.5498 0.3555 0.0324
182 4 0.3555 0.0324 0.5498
183 5 0.561 0.345 0.075
184 5 0.345 0.075 0.561
185 4 0.4502 0.6445 0.9676
186 4 0.6445 0.9676 0.4502
187 5 0.439 0.655 0.925
188 5 0.655 0.925 0.439
189 4 0.4502 0.3555 0.5324
190 4 0.3555 0.5324 0.4502
191 5 0.439 0.345 0.575
192 5 0.345 0.575 0.439
193 4 0.5498 0.6445 0.4676
194 4 0.6445 0.4676 0.5498
195 5 0.561 0.655 0.425
196 5 0.655 0.425 0.561
197 4 0.5498 0.8555 0.9676
198 4 0.8555 0.9676 0.5498
199 5 0.561 0.845 0.925
200 5 0.845 0.925 0.561
201 4 0.4502 0.1445 0.0324
202 4 0.1445 0.0324 0.4502
203 5 0.439 0.155 0.075
204 5 0.155 0.075 0.439
205 2 0.25 0.25 0.75
206 2 0.25 0.75 0.25
207 4 0.2998 0.2176 0.3945
208 4 0.2002 0.7824 0.8945
209 5 0.311 0.175 0.405
210 5 0.189 0.825 0.905
211 4 0.2002 0.2824 0.1055
212 4 0.2998 0.7176 0.6055
213 5 0.189 0.325 0.095
214 5 0.311 0.675 0.595
215 2 0.75 0.25 0.25
216 2 0.75 0.75 0.75
217 4 0.7002 0.2176 0.8945
218 4 0.7998 0.7824 0.3945
219 5 0.689 0.175 0.905
220 5 0.811 0.825 0.405
221 4 0.7998 0.2824 0.6055
222 4 0.7002 0.7176 0.1055
223 5 0.811 0.325 0.595
224 5 0.689 0.675 0.095
225 4 0.7176 0.1055 0.7002
226 4 0.6055 0.7998 0.2824
227 4 0.2824 0.6055 0.7998
228 4 0.1055 0.7002 0.7176
229 5 0.675 0.095 0.689
230 5 0.595 0.811 0.325
231 5 0.325 0.595 0.811
232 5 0.095 0.689 0.675
233 4 0.7824 0.3945 0.7998
234 4 0.8945 0.7002 0.2176
235 4 0.2176 0.8945 0.7002
236 4 0.3945 0.7998 0.7824
237 5 0.825 0.405 0.811
238 5 0.905 0.689 0.175
239 5 0.175 0.905 0.689
240 5 0.405 0.811 0.825
241 4 0.7176 0.6055 0.2998
242 4 0.1055 0.2002 0.2824
243 4 0.2824 0.1055 0.2002
244 4 0.6055 0.2998 0.7176
245 5 0.675 0.595 0.311
246 5 0.095 0.189 0.325
247 5 0.325 0.095 0.189
248 5 0.595 0.311 0.675
249 4 0.7824 0.8945 0.2002
250 4 0.3945 0.2998 0.2176
251 4 0.2176 0.3945 0.2998
252 4 0.8945 0.2002 0.7824
253 5 0.825 0.905 0.189
254 5 0.405 0.311 0.175
255 5 0.175 0.405 0.311
256 5 0.905 0.189 0.825
X-ray density (g/cm cub.) = 2.88
MU (1/cm) = 184.222 Mass attenuation coefficient (cm**2/g) = 63.875
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca ,Ca 2.88 8
2.4037 4
2.4037 4
2.4996 4
2.4996 4
2.4037 4
2.4996 4
2.4996 4
2.4037 4
2 Al 2.316 6
1.917 4
1.917 4
1.917 4
1.917 4
1.917 4
1.917 4
3 Si ,Si 2.1 4
1.8279 4
1.8279 4
1.8279 4
1.8279 4
4 O 3.264 9
2.8631 4
2.951 4
2.6601 4
3.044 4
2.7611 4
2.6601 4
2.7611 4
3.044 4
3.0211 4
5 H ,H 1.632 1
0.5559 4
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 2 8.846 17.691 0.1 81.65 24 75.2 324.7
2 2 2 0 10.228 20.456 0.115 60.52 12 81.1 139.8
3 3 2 1 13.585 27.171 0.152 33.4 48 67.1 211.8
4 4 0 0 14.543 29.086 0.163 28.9 6 323.7 532.3
5 4 2 0 16.305 32.61 0.182 22.6 24 272.5 1179.8
6 3 3 2 17.125 34.249 0.191 20.31 24 81.2 94.2
7 2 2 4 17.911 35.823 0.2 18.42 24 134.1 233.0
8 4 3 1 18.669 37.338 0.208 16.81 48 119.3 336.7
9 5 2 1 20.111 40.223 0.223 14.26 48 188.3 710.8
10 4 4 0 20.801 41.602 0.231 13.23 12 100.6 47.1
11 1 1 6 22.767 45.534 0.251 10.79 24 244.2 452.7
12 5 3 2 22.767 45.534 0.251 10.79 48 162.5 400.8
13 6 2 0 23.393 46.787 0.258 10.15 24 99.2 70.2
14 5 4 1 24.007 48.014 0.264 9.57 48 19.1 4.9
15 6 3 1 25.2 50.4 0.276 8.57 48 9.3 1.0
16 4 4 4 25.781 51.562 0.282 8.14 8 315.3 189.7
17 5 4 3 26.353 52.706 0.288 7.74 48 50.7 28.0
18 6 4 0 26.917 53.833 0.294 7.38 24 314.5 513.1
19 3 3 6 27.472 54.944 0.299 7.04 24 45.0 10.0
20 5 5 2 27.472 54.944 0.299 7.04 24 142.3 100.3
21 7 2 1 27.472 54.944 0.299 7.04 48 50.5 25.3
22 6 4 2 28.02 56.041 0.305 6.73 48 286.6 777.9
23 6 5 1 29.624 59.249 0.321 5.94 48 94.0 73.8
24 7 3 2 29.624 59.249 0.321 5.94 48 6.6 0.4
25 8 0 0 30.147 60.294 0.326 5.71 6 417.7 175.2
26 7 4 1 30.664 61.329 0.331 5.5 48 53.2 21.9
27 8 2 0 31.177 62.353 0.336 5.3 24 55.4 11.4
28 6 5 3 31.684 63.368 0.341 5.12 48 9.9 0.7
29 2 2 8 32.187 64.374 0.346 4.94 24 83.5 24.2
30 6 6 0 32.187 64.374 0.346 4.94 12 1.3 0.0
31 7 4 3 32.686 65.372 0.351 4.78 48 52.3 18.4
32 8 3 1 32.686 65.372 0.351 4.78 48 1.8 0.0
33 7 5 2 33.672 67.344 0.36 4.49 48 3.7 0.1
34 8 4 0 34.16 68.319 0.364 4.36 24 268.0 220.0
35 8 4 2 35.125 70.25 0.373 4.12 48 175.1 177.5
36 5 5 6 35.604 71.207 0.378 4.01 24 84.0 19.9
37 7 6 1 35.604 71.207 0.378 4.01 48 17.0 1.6
38 9 2 1 35.604 71.207 0.378 4.01 48 51.9 15.2
39 6 6 4 36.079 72.159 0.382 3.9 24 218.9 131.5
40 7 5 4 36.553 73.105 0.387 3.81 48 68.5 25.1
41 8 5 1 36.553 73.105 0.387 3.81 48 66.8 23.9
42 7 6 3 37.492 74.984 0.395 3.63 48 52.0 13.8
43 9 3 2 37.492 74.984 0.395 3.63 48 79.1 32.0
44 4 4 8 37.959 75.917 0.399 3.55 24 72.1 13.0
45 8 5 3 38.423 76.846 0.403 3.48 48 102.0 50.9
46 9 4 1 38.423 76.846 0.403 3.48 48 99.4 48.3
47 8 6 0 38.886 77.772 0.407 3.41 24 6.2 0.1
48 1 1 10 39.347 78.695 0.412 3.34 24 4.1 0.0
49 7 7 2 39.347 78.695 0.412 3.34 24 97.3 22.2
50 8 6 2 39.807 79.615 0.416 3.28 48 13.0 0.8
51 10 2 0 39.807 79.615 0.416 3.28 24 110.7 28.3
52 9 4 3 40.266 80.532 0.42 3.22 48 40.0 7.2
53 7 6 5 41.179 82.358 0.427 3.12 48 113.7 56.7
54 9 5 2 41.179 82.358 0.427 3.12 48 44.0 8.5
55 10 3 1 41.179 82.358 0.427 3.12 48 42.1 7.8
56 8 7 1 42.089 84.177 0.435 3.03 48 26.8 3.1
57 8 6 4 42.542 85.085 0.439 2.99 48 169.6 121.0
58 10 4 0 42.542 85.085 0.439 2.99 24 219.3 101.2
59 3 3 10 42.995 85.991 0.443 2.95 24 52.8 5.8
60 9 6 1 42.995 85.991 0.443 2.95 48 87.3 31.7
61 10 4 2 43.448 86.896 0.446 2.92 48 220.6 200.0
62 8 7 3 43.9 87.8 0.45 2.89 48 47.0 9.0
63 9 5 4 43.9 87.8 0.45 2.89 48 16.7 1.1
64 9 6 3 44.803 89.607 0.457 2.84 48 77.1 23.8
65 10 5 1 44.803 89.607 0.457 2.84 48 101.1 40.8
66 11 2 1 44.803 89.607 0.457 2.84 48 76.0 23.1
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 2 8.846 17.691 5.00921 324.7 27.5 27.8 5.6
2 2 2 0 10.228 20.456 4.3381 139.8 11.9 12.0 5.6
3 3 2 1 13.585 27.171 3.2793 211.8 18.0 18.0 5.6
4 4 0 0 14.543 29.086 3.0675 532.3 45.1 45.3 5.6
5 4 2 0 16.305 32.61 2.74366 1179.8 100.0 100.0 5.6
6 3 3 2 17.125 34.249 2.61597 94.2 8.0 8.0 5.7
7 2 2 4 17.911 35.823 2.5046 233.0 19.8 19.7 5.7
8 4 3 1 18.669 37.338 2.40635 336.7 28.5 28.4 5.7
9 5 2 1 20.111 40.223 2.24019 710.8 60.3 59.8 5.7
10 4 4 0 20.801 41.602 2.16905 47.1 4.0 4.0 5.7
11 1 1 6 22.767 45.534 1.99046 853.5 72.3 71.4 5.7
12 6 2 0 23.393 46.787 1.94006 70.2 5.9 5.9 5.7
13 4 4 4 25.781 51.562 1.77102 189.7 16.1 15.8 5.8
14 5 4 3 26.353 52.706 1.73524 28.0 2.4 2.3 5.8
15 6 4 0 26.917 53.833 1.70154 513.1 43.5 42.5 5.8
16 7 2 1 27.472 54.944 1.66974 135.6 11.5 11.2 5.8
17 6 4 2 28.02 56.041 1.63965 777.9 65.9 64.3 5.8
18 6 5 1 29.624 59.249 1.55829 74.2 6.3 6.1 5.8
19 8 0 0 30.147 60.294 1.53375 175.2 14.8 14.4 5.8
20 7 4 1 30.664 61.329 1.51033 21.9 1.9 1.8 5.8
21 2 2 8 32.187 64.374 1.44603 24.3 2.1 2.0 5.9
22 7 4 3 32.686 65.372 1.42636 18.4 1.6 1.5 5.9
23 8 4 0 34.16 68.319 1.37183 220.0 18.6 17.8 5.9
24 8 4 2 35.125 70.25 1.33877 177.5 15.0 14.3 5.9
25 5 5 6 35.604 71.207 1.32311 36.7 3.1 3.0 5.9
26 6 6 4 36.079 72.159 1.30799 131.5 11.1 10.6 5.9
27 7 5 4 36.553 73.105 1.29337 49.0 4.2 3.9 6.0
28 9 3 2 37.492 74.984 1.26555 45.8 3.9 3.7 6.0
29 4 4 8 37.959 75.917 1.2523 13.0 1.1 1.0 6.0
30 8 5 3 38.423 76.846 1.23946 99.2 8.4 7.9 6.0
31 7 7 2 39.347 78.695 1.21491 22.2 1.9 1.8 6.0
32 10 2 0 39.807 79.615 1.20317 28.3 2.4 2.2 6.0
33 7 6 5 41.179 82.358 1.1699 72.9 6.2 5.7 6.1
34 8 6 4 42.542 85.085 1.13924 222.2 18.8 17.4 6.1
35 9 6 1 42.995 85.991 1.12955 37.5 3.2 2.9 6.1
36 10 4 2 43.448 86.896 1.12009 200.0 17.0 15.6 6.1
37 10 5 1 44.803 89.607 1.0931 87.6 7.4 6.8 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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