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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ALMANDINE
7, t-garnet, Co-analogue, at 7.40 GPa
Co(3)Al(2)Si(3)O(12)
Cubic I a3d Z = 8
Ia3d
10 .2 .10
Ref.Str.:
Taran M.N., Nestola F., Ohashi H., Koch-Muller M., Balic-Zunic T. (2007)
* Amer. Miner., 22, 159-169
R: High-pressure X-ray diffraction studies.
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 11.32 alpha = 90.0
b = 11.32 beta = 90.0
c = 11.32 gamma = 90.0
Unit cell volume (cub. angs.) = 1450.57
Molar volume ( cub.cm/mol.) = 109.22
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 Co = 1.00
2 0.0 0.0 0.0 0.0 Al = 1.00
3 0.375 0.0 0.25 0.0 Si = 1.00
4 0.033 0.0529 0.6528 0.0 O = 1.00
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 0.033 0.0529 0.6528
5 1 0.875 0.0 0.75
6 3 0.625 0.0 0.75
7 4 0.967 0.9471 0.3472
8 1 0.75 0.375 0.0
9 1 0.375 0.0 0.75
10 1 0.75 0.625 0.5
11 2 0.75 0.25 0.75
12 2 0.5 0.0 0.5
13 2 0.75 0.75 0.25
14 3 0.75 0.625 0.0
15 3 0.125 0.0 0.75
16 3 0.75 0.375 0.5
17 4 0.6971 0.283 0.4028
18 4 0.467 0.9471 0.1528
19 4 0.8029 0.717 0.9028
20 1 0.75 0.125 0.5
21 1 0.625 0.0 0.25
22 1 0.75 0.875 0.0
23 3 0.75 0.875 0.5
24 3 0.875 0.0 0.25
25 3 0.75 0.125 0.0
26 4 0.8029 0.217 0.0972
27 4 0.533 0.0529 0.8472
28 4 0.6971 0.783 0.5972
29 2 0.0 0.0 0.5
30 4 0.967 0.0529 0.1528
31 4 0.033 0.9471 0.8472
32 1 0.25 0.375 0.5
33 1 0.25 0.625 0.0
34 2 0.25 0.25 0.25
35 2 0.5 0.0 0.0
36 2 0.25 0.75 0.75
37 3 0.25 0.625 0.5
38 3 0.25 0.375 0.0
39 4 0.3029 0.283 0.9028
40 4 0.533 0.9471 0.6528
41 4 0.1971 0.717 0.4028
42 1 0.25 0.125 0.0
43 1 0.25 0.875 0.5
44 3 0.25 0.875 0.0
45 3 0.25 0.125 0.5
46 4 0.1971 0.217 0.5972
47 4 0.467 0.0529 0.3472
48 4 0.3029 0.783 0.0972
49 1 0.375 0.5 0.25
50 2 0.5 0.5 0.5
51 3 0.125 0.5 0.25
52 4 0.467 0.4471 0.8472
53 1 0.625 0.5 0.75
54 3 0.875 0.5 0.75
55 4 0.533 0.5529 0.1528
56 1 0.125 0.5 0.75
57 2 0.0 0.5 0.0
58 3 0.375 0.5 0.75
59 4 0.033 0.5529 0.3472
60 1 0.875 0.5 0.25
61 3 0.625 0.5 0.25
62 4 0.967 0.4471 0.6528
63 2 0.5 0.5 0.0
64 4 0.533 0.4471 0.3472
65 4 0.467 0.5529 0.6528
66 2 0.0 0.5 0.5
67 4 0.967 0.5529 0.8472
68 4 0.033 0.4471 0.1528
69 1 0.0 0.25 0.125
70 3 0.0 0.25 0.375
71 4 0.0529 0.6528 0.033
72 4 0.6528 0.033 0.0529
73 1 0.0 0.75 0.875
74 3 0.0 0.75 0.625
75 4 0.9471 0.3472 0.967
76 4 0.3472 0.967 0.9471
77 1 0.0 0.75 0.375
78 1 0.5 0.75 0.625
79 3 0.0 0.75 0.125
80 3 0.5 0.75 0.375
81 4 0.283 0.4028 0.6971
82 4 0.4028 0.6971 0.283
83 4 0.9471 0.1528 0.467
84 4 0.1528 0.467 0.9471
85 4 0.717 0.9028 0.8029
86 4 0.9028 0.8029 0.717
87 1 0.5 0.75 0.125
88 1 0.0 0.25 0.625
89 3 0.5 0.75 0.875
90 3 0.0 0.25 0.875
91 4 0.217 0.0972 0.8029
92 4 0.0972 0.8029 0.217
93 4 0.0529 0.8472 0.533
94 4 0.8472 0.533 0.0529
95 4 0.783 0.5972 0.6971
96 4 0.5972 0.6971 0.783
97 4 0.0529 0.1528 0.967
98 4 0.1528 0.967 0.0529
99 4 0.9471 0.8472 0.033
100 4 0.8472 0.033 0.9471
101 1 0.5 0.25 0.375
102 3 0.5 0.25 0.625
103 4 0.283 0.9028 0.3029
104 4 0.9028 0.3029 0.283
105 4 0.9471 0.6528 0.533
106 4 0.6528 0.533 0.9471
107 4 0.717 0.4028 0.1971
108 4 0.4028 0.1971 0.717
109 1 0.5 0.25 0.875
110 3 0.5 0.25 0.125
111 4 0.217 0.5972 0.1971
112 4 0.5972 0.1971 0.217
113 4 0.0529 0.3472 0.467
114 4 0.3472 0.467 0.0529
115 4 0.783 0.0972 0.3029
116 4 0.0972 0.3029 0.783
117 4 0.4471 0.8472 0.467
118 4 0.8472 0.467 0.4471
119 4 0.5529 0.1528 0.533
120 4 0.1528 0.533 0.5529
121 4 0.5529 0.3472 0.033
122 4 0.3472 0.033 0.5529
123 4 0.4471 0.6528 0.967
124 4 0.6528 0.967 0.4471
125 4 0.4471 0.3472 0.533
126 4 0.3472 0.533 0.4471
127 4 0.5529 0.6528 0.467
128 4 0.6528 0.467 0.5529
129 4 0.5529 0.8472 0.967
130 4 0.8472 0.967 0.5529
131 4 0.4471 0.1528 0.033
132 4 0.1528 0.033 0.4471
133 2 0.25 0.25 0.75
134 2 0.25 0.75 0.25
135 4 0.3029 0.217 0.4028
136 4 0.1971 0.783 0.9028
137 4 0.1971 0.283 0.0972
138 4 0.3029 0.717 0.5972
139 2 0.75 0.25 0.25
140 2 0.75 0.75 0.75
141 4 0.6971 0.217 0.9028
142 4 0.8029 0.783 0.4028
143 4 0.8029 0.283 0.5972
144 4 0.6971 0.717 0.0972
145 4 0.717 0.0972 0.6971
146 4 0.5972 0.8029 0.283
147 4 0.283 0.5972 0.8029
148 4 0.0972 0.6971 0.717
149 4 0.783 0.4028 0.8029
150 4 0.9028 0.6971 0.217
151 4 0.217 0.9028 0.6971
152 4 0.4028 0.8029 0.783
153 4 0.717 0.5972 0.3029
154 4 0.0972 0.1971 0.283
155 4 0.283 0.0972 0.1971
156 4 0.5972 0.3029 0.717
157 4 0.783 0.9028 0.1971
158 4 0.4028 0.3029 0.217
159 4 0.217 0.4028 0.3029
160 4 0.9028 0.1971 0.783
X-ray density (g/cm cub.) = 4.64
MU (1/cm) = 239.105 Mass attenuation coefficient (cm**2/g) = 51.513
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Co 2.568 8
2.1836 4
2.1836 4
2.284 4
2.284 4
2.1836 4
2.284 4
2.284 4
2.1836 4
2 Al 2.316 6
1.8682 4
1.8682 4
1.8682 4
1.8682 4
1.8682 4
1.8682 4
3 Si 2.1 4
1.6291 4
1.6291 4
1.6291 4
1.6291 4
4 O 3.264 9
2.5054 4
2.7014 4
2.5784 4
2.7344 4
2.704 4
2.5784 4
2.704 4
2.7344 4
2.6475 4
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 2 11.16 22.32 0.108 50.49 24 81.1 378.4
2 2 2 0 12.914 25.828 0.125 37.18 12 82.0 142.4
3 3 2 1 17.197 34.393 0.165 20.13 48 68.1 212.8
4 4 0 0 18.425 36.85 0.177 17.31 6 437.8 946.0
5 4 2 0 20.694 41.387 0.198 13.38 24 461.4 3248.1
6 3 3 2 21.754 43.507 0.207 11.96 24 73.7 74.2
7 2 2 4 22.774 45.548 0.216 10.79 24 243.6 730.1
8 4 3 1 23.76 47.52 0.225 9.8 48 111.4 277.6
9 5 2 1 25.645 51.289 0.242 8.24 48 177.4 591.2
10 4 4 0 26.55 53.1 0.25 7.61 12 173.3 130.4
11 1 1 6 29.149 58.299 0.272 6.16 24 223.7 351.7
12 5 3 2 29.149 58.299 0.272 6.16 48 160.1 360.0
13 6 2 0 29.983 59.966 0.279 5.78 24 11.5 0.9
14 5 4 1 30.803 61.605 0.286 5.44 48 23.4 6.8
15 6 3 1 32.406 64.812 0.3 4.87 48 38.3 16.3
16 4 4 4 33.191 66.383 0.306 4.63 8 539.2 511.4
17 5 4 3 33.968 67.936 0.312 4.41 48 23.8 5.7
18 6 4 0 34.736 69.471 0.319 4.21 24 482.0 1115.5
19 3 3 6 35.496 70.992 0.325 4.03 24 76.5 26.9
20 5 5 2 35.496 70.992 0.325 4.03 24 119.3 65.4
21 7 2 1 35.496 70.992 0.325 4.03 48 71.2 46.7
22 6 4 2 36.249 72.499 0.331 3.87 48 365.8 1180.3
23 6 5 1 38.475 76.95 0.348 3.47 48 72.1 41.1
24 7 3 2 38.475 76.95 0.348 3.47 48 17.6 2.5
25 8 0 0 39.207 78.414 0.353 3.36 6 596.7 341.1
26 7 4 1 39.936 79.872 0.359 3.26 48 59.6 26.5
27 8 2 0 40.661 81.322 0.364 3.18 24 55.4 11.1
28 6 5 3 41.383 82.767 0.37 3.1 48 6.4 0.3
29 2 2 8 42.104 84.207 0.375 3.03 24 26.2 2.4
30 6 6 0 42.104 84.207 0.375 3.03 12 92.0 14.6
31 7 4 3 42.822 85.644 0.38 2.97 48 42.2 12.1
32 8 3 1 42.822 85.644 0.38 2.97 48 16.4 1.8
33 7 5 2 44.255 88.509 0.39 2.87 48 14.1 1.3
34 8 4 0 44.97 89.941 0.395 2.83 24 299.5 289.5
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 2 11.16 22.32 4.62137 378.4 11.6 11.8 5.6
2 2 2 0 12.914 25.828 4.00222 142.4 4.4 4.4 5.6
3 3 2 1 17.197 34.393 3.0254 212.8 6.6 6.6 5.7
4 4 0 0 18.425 36.85 2.83 946.0 29.1 29.3 5.7
5 4 2 0 20.694 41.387 2.53123 3248.1 100.0 100.0 5.7
6 3 3 2 21.754 43.507 2.41343 74.2 2.3 2.3 5.7
7 2 2 4 22.774 45.548 2.31069 730.1 22.5 22.4 5.7
8 4 3 1 23.76 47.52 2.22003 277.6 8.5 8.5 5.7
9 5 2 1 25.645 51.289 2.06674 591.2 18.2 18.0 5.8
10 4 4 0 26.55 53.1 2.00111 130.4 4.0 4.0 5.8
11 5 3 2 29.149 58.299 1.83635 711.7 21.9 21.5 5.8
12 4 4 4 33.191 66.383 1.6339 511.4 15.7 15.2 5.9
13 6 4 0 34.736 69.471 1.5698 1115.5 34.3 33.1 5.9
14 7 2 1 35.496 70.992 1.54046 139.0 4.3 4.1 5.9
15 6 4 2 36.249 72.499 1.5127 1180.3 36.3 34.8 5.9
16 6 5 1 38.475 76.95 1.43764 43.5 1.3 1.3 6.0
17 8 0 0 39.207 78.414 1.415 341.1 10.5 9.9 6.0
18 8 4 0 44.97 89.941 1.26561 289.5 8.9 8.2 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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