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
6, t-garnet, Co-analogue, at 4.77 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 = 11.3692 alpha = 90.0
b = 11.3692 beta = 90.0
c = 11.3692 gamma = 90.0
Unit cell volume (cub. angs.) = 1469.57
Molar volume ( cub.cm/mol.) = 110.65
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 0.0335 0.0527 0.6523 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 0.0335 0.0527 0.6523
5 1 0.875 0.0 0.75
6 3 0.625 0.0 0.75
7 4 0.9665 0.9473 0.3477
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 0.6973 0.2835 0.4023
18 4 0.4665 0.9473 0.1523
19 4 0.8027 0.7165 0.9023
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 0.8027 0.2165 0.0977
27 4 0.5335 0.0527 0.8477
28 4 0.6973 0.7835 0.5977
29 2 0.0 0.0 0.5
30 4 0.9665 0.0527 0.1523
31 4 0.0335 0.9473 0.8477
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 0.3027 0.2835 0.9023
40 4 0.5335 0.9473 0.6523
41 4 0.1973 0.7165 0.4023
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 0.1973 0.2165 0.5977
47 4 0.4665 0.0527 0.3477
48 4 0.3027 0.7835 0.0977
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 0.4665 0.4473 0.8477
53 1 0.625 0.5 0.75
54 3 0.875 0.5 0.75
55 4 0.5335 0.5527 0.1523
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 0.0335 0.5527 0.3477
60 1 0.875 0.5 0.25
61 3 0.625 0.5 0.25
62 4 0.9665 0.4473 0.6523
63 2 0.5 0.5 0.0
64 4 0.5335 0.4473 0.3477
65 4 0.4665 0.5527 0.6523
66 2 0.0 0.5 0.5
67 4 0.9665 0.5527 0.8477
68 4 0.0335 0.4473 0.1523
69 1 0.0 0.25 0.125
70 3 0.0 0.25 0.375
71 4 0.0527 0.6523 0.0335
72 4 0.6523 0.0335 0.0527
73 1 0.0 0.75 0.875
74 3 0.0 0.75 0.625
75 4 0.9473 0.3477 0.9665
76 4 0.3477 0.9665 0.9473
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 0.2835 0.4023 0.6973
82 4 0.4023 0.6973 0.2835
83 4 0.9473 0.1523 0.4665
84 4 0.1523 0.4665 0.9473
85 4 0.7165 0.9023 0.8027
86 4 0.9023 0.8027 0.7165
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 0.2165 0.0977 0.8027
92 4 0.0977 0.8027 0.2165
93 4 0.0527 0.8477 0.5335
94 4 0.8477 0.5335 0.0527
95 4 0.7835 0.5977 0.6973
96 4 0.5977 0.6973 0.7835
97 4 0.0527 0.1523 0.9665
98 4 0.1523 0.9665 0.0527
99 4 0.9473 0.8477 0.0335
100 4 0.8477 0.0335 0.9473
101 1 0.5 0.25 0.375
102 3 0.5 0.25 0.625
103 4 0.2835 0.9023 0.3027
104 4 0.9023 0.3027 0.2835
105 4 0.9473 0.6523 0.5335
106 4 0.6523 0.5335 0.9473
107 4 0.7165 0.4023 0.1973
108 4 0.4023 0.1973 0.7165
109 1 0.5 0.25 0.875
110 3 0.5 0.25 0.125
111 4 0.2165 0.5977 0.1973
112 4 0.5977 0.1973 0.2165
113 4 0.0527 0.3477 0.4665
114 4 0.3477 0.4665 0.0527
115 4 0.7835 0.0977 0.3027
116 4 0.0977 0.3027 0.7835
117 4 0.4473 0.8477 0.4665
118 4 0.8477 0.4665 0.4473
119 4 0.5527 0.1523 0.5335
120 4 0.1523 0.5335 0.5527
121 4 0.5527 0.3477 0.0335
122 4 0.3477 0.0335 0.5527
123 4 0.4473 0.6523 0.9665
124 4 0.6523 0.9665 0.4473
125 4 0.4473 0.3477 0.5335
126 4 0.3477 0.5335 0.4473
127 4 0.5527 0.6523 0.4665
128 4 0.6523 0.4665 0.5527
129 4 0.5527 0.8477 0.9665
130 4 0.8477 0.9665 0.5527
131 4 0.4473 0.1523 0.0335
132 4 0.1523 0.0335 0.4473
133 2 0.25 0.25 0.75
134 2 0.25 0.75 0.25
135 4 0.3027 0.2165 0.4023
136 4 0.1973 0.7835 0.9023
137 4 0.1973 0.2835 0.0977
138 4 0.3027 0.7165 0.5977
139 2 0.75 0.25 0.25
140 2 0.75 0.75 0.75
141 4 0.6973 0.2165 0.9023
142 4 0.8027 0.7835 0.4023
143 4 0.8027 0.2835 0.5977
144 4 0.6973 0.7165 0.0977
145 4 0.7165 0.0977 0.6973
146 4 0.5977 0.8027 0.2835
147 4 0.2835 0.5977 0.8027
148 4 0.0977 0.6973 0.7165
149 4 0.7835 0.4023 0.8027
150 4 0.9023 0.6973 0.2165
151 4 0.2165 0.9023 0.6973
152 4 0.4023 0.8027 0.7835
153 4 0.7165 0.5977 0.3027
154 4 0.0977 0.1973 0.2835
155 4 0.2835 0.0977 0.1973
156 4 0.5977 0.3027 0.7165
157 4 0.7835 0.9023 0.1973
158 4 0.4023 0.3027 0.2165
159 4 0.2165 0.4023 0.3027
160 4 0.9023 0.1973 0.7835
X-ray density (g/cm cub.) = 4.58
MU (1/cm) = 236.015 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
2.2001 4
2.2001 4
2.2961 4
2.2961 4
2.2001 4
2.2961 4
2.2961 4
2.2001 4
2 Al 2.316 6
1.8715 4
1.8715 4
1.8715 4
1.8715 4
1.8715 4
1.8715 4
3 Si 2.1 4
1.6356 4
1.6356 4
1.6356 4
1.6356 4
4 O 3.264 9
2.5243 4
2.7055 4
2.5894 4
2.7413 4
2.7028 4
2.5894 4
2.7028 4
2.7413 4
2.6742 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 11.111 22.222 0.108 50.96 24 79.8 360.6
2 2 2 0 12.857 25.715 0.124 37.53 12 79.9 133.0
3 3 2 1 17.12 34.24 0.165 20.33 48 68.6 212.3
4 4 0 0 18.342 36.685 0.176 17.48 6 435.9 922.9
5 4 2 0 20.6 41.2 0.197 13.52 24 463.4 3225.0
6 3 3 2 21.655 43.31 0.206 12.09 24 73.2 72.0
7 2 2 4 22.67 45.34 0.215 10.9 24 243.8 720.1
8 4 3 1 23.651 47.301 0.224 9.9 48 112.0 276.1
9 5 2 1 25.526 51.051 0.241 8.33 48 177.9 585.6
10 4 4 0 26.426 52.853 0.249 7.69 12 174.2 129.7
11 1 1 6 29.011 58.022 0.271 6.23 24 225.9 353.2
12 5 3 2 29.011 58.022 0.271 6.23 48 161.2 359.6
13 6 2 0 29.84 59.68 0.278 5.84 24 10.3 0.7
14 5 4 1 30.655 61.31 0.285 5.5 48 23.0 6.5
15 6 3 1 32.249 64.497 0.298 4.92 48 36.8 14.8
16 4 4 4 33.029 66.059 0.305 4.68 8 541.2 507.4
17 5 4 3 33.801 67.602 0.311 4.45 48 26.6 7.0
18 6 4 0 34.564 69.128 0.317 4.25 24 480.9 1092.7
19 3 3 6 35.319 70.639 0.323 4.07 24 75.9 26.1
20 5 5 2 35.319 70.639 0.323 4.07 24 119.6 64.7
21 7 2 1 35.319 70.639 0.323 4.07 48 70.3 44.8
22 6 4 2 36.068 72.136 0.329 3.91 48 366.4 1164.9
23 6 5 1 38.278 76.556 0.346 3.5 48 73.3 41.8
24 7 3 2 38.278 76.556 0.346 3.5 48 18.7 2.7
25 8 0 0 39.005 78.011 0.352 3.39 6 598.4 337.2
26 7 4 1 39.728 79.457 0.357 3.29 48 59.3 25.7
27 8 2 0 40.448 80.897 0.363 3.2 24 53.6 10.2
28 6 5 3 41.165 82.331 0.368 3.12 48 6.5 0.3
29 2 2 8 41.88 83.76 0.373 3.05 24 24.4 2.0
30 6 6 0 41.88 83.76 0.373 3.05 12 92.3 14.4
31 7 4 3 42.592 85.185 0.378 2.99 48 42.6 12.0
32 8 3 1 42.592 85.185 0.378 2.99 48 15.4 1.6
33 7 5 2 44.014 88.027 0.388 2.88 48 12.5 1.0
34 8 4 0 44.723 89.446 0.393 2.84 24 302.8 289.7
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 11.111 22.222 4.64146 360.6 11.2 11.4 5.6
2 2 2 0 12.857 25.715 4.01962 133.0 4.1 4.2 5.6
3 3 2 1 17.12 34.24 3.03855 212.3 6.6 6.6 5.7
4 4 0 0 18.342 36.685 2.8423 922.9 28.6 28.7 5.7
5 4 2 0 20.6 41.2 2.54223 3225.0 100.0 100.0 5.7
6 3 3 2 21.655 43.31 2.42392 72.0 2.2 2.2 5.7
7 2 2 4 22.67 45.34 2.32073 720.1 22.3 22.2 5.7
8 4 3 1 23.651 47.301 2.22968 276.1 8.6 8.5 5.7
9 5 2 1 25.526 51.051 2.07572 585.6 18.2 18.0 5.8
10 4 4 0 26.426 52.853 2.00981 129.7 4.0 4.0 5.8
11 5 3 2 29.011 58.022 1.84433 712.8 22.1 21.7 5.8
12 4 4 4 33.029 66.059 1.641 507.4 15.7 15.2 5.9
13 6 4 0 34.564 69.128 1.57662 1092.7 33.9 32.6 5.9
14 7 2 1 35.319 70.639 1.54715 135.5 4.2 4.0 5.9
15 6 4 2 36.068 72.136 1.51927 1164.9 36.1 34.6 5.9
16 6 5 1 38.278 76.556 1.44389 44.5 1.4 1.3 6.0
17 8 0 0 39.005 78.011 1.42115 337.2 10.5 9.9 6.0
18 8 4 0 44.723 89.446 1.27112 289.7 9.0 8.3 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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