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
3, t-garnet, at 42'K, s-garnet
Fe(3)Al(2)Si(3)O(12)
Cubic I a3d Z = 8
R =0.059 NR =79
27 .5 .1993
Ref.Str.:
Prandl W. (1971)
* Z. Kristallogr., 134, 333-343
Reserv:
T.V.Ush.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 11.507 alpha = 90.0
b = 11.507 beta = 90.0
c = 11.507 gamma = 90.0
Unit cell volume (cub. angs.) = 1523.65
Molar volume ( cub.cm/mol.) = 114.72
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.375 0.0 0.25 0.17 Si = 1.00
2 0.0 0.0 0.0 0.01 Al = 1.00
3 0.125 0.0 0.25 0.22 Fe = 1.00
4 0.9661 0.0494 0.1528 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.375 0.0 0.25
2 2 0.0 0.0 0.0
3 3 0.125 0.0 0.25
4 4 0.9661 0.0494 0.1528
5 1 0.625 0.0 0.75
6 3 0.875 0.0 0.75
7 4 0.0339 0.9506 0.8472
8 1 0.75 0.625 0.0
9 1 0.125 0.0 0.75
10 1 0.75 0.375 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 0.375 0.0
15 3 0.375 0.0 0.75
16 3 0.75 0.625 0.5
17 4 0.7006 0.2161 0.9028
18 4 0.5339 0.9506 0.6528
19 4 0.7994 0.7839 0.4028
20 1 0.75 0.875 0.5
21 1 0.875 0.0 0.25
22 1 0.75 0.125 0.0
23 3 0.75 0.125 0.5
24 3 0.625 0.0 0.25
25 3 0.75 0.875 0.0
26 4 0.7994 0.2839 0.5972
27 4 0.4661 0.0494 0.3472
28 4 0.7006 0.7161 0.0972
29 2 0.0 0.0 0.5
30 4 0.0339 0.0494 0.6528
31 4 0.9661 0.9506 0.3472
32 1 0.25 0.625 0.5
33 1 0.25 0.375 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 0.375 0.5
38 3 0.25 0.625 0.0
39 4 0.2994 0.2161 0.4028
40 4 0.4661 0.9506 0.1528
41 4 0.2006 0.7839 0.9028
42 1 0.25 0.875 0.0
43 1 0.25 0.125 0.5
44 3 0.25 0.125 0.0
45 3 0.25 0.875 0.5
46 4 0.2006 0.2839 0.0972
47 4 0.5339 0.0494 0.8472
48 4 0.2994 0.7161 0.5972
49 1 0.125 0.5 0.25
50 2 0.5 0.5 0.5
51 3 0.375 0.5 0.25
52 4 0.5339 0.4506 0.3472
53 1 0.875 0.5 0.75
54 3 0.625 0.5 0.75
55 4 0.4661 0.5494 0.6528
56 1 0.375 0.5 0.75
57 2 0.0 0.5 0.0
58 3 0.125 0.5 0.75
59 4 0.9661 0.5494 0.8472
60 1 0.625 0.5 0.25
61 3 0.875 0.5 0.25
62 4 0.0339 0.4506 0.1528
63 2 0.5 0.5 0.0
64 4 0.4661 0.4506 0.8472
65 4 0.5339 0.5494 0.1528
66 2 0.0 0.5 0.5
67 4 0.0339 0.5494 0.3472
68 4 0.9661 0.4506 0.6528
69 1 0.0 0.25 0.375
70 3 0.0 0.25 0.125
71 4 0.0494 0.1528 0.9661
72 4 0.1528 0.9661 0.0494
73 1 0.0 0.75 0.625
74 3 0.0 0.75 0.875
75 4 0.9506 0.8472 0.0339
76 4 0.8472 0.0339 0.9506
77 1 0.0 0.75 0.125
78 1 0.5 0.75 0.375
79 3 0.0 0.75 0.375
80 3 0.5 0.75 0.625
81 4 0.2161 0.9028 0.7006
82 4 0.9028 0.7006 0.2161
83 4 0.9506 0.6528 0.5339
84 4 0.6528 0.5339 0.9506
85 4 0.7839 0.4028 0.7994
86 4 0.4028 0.7994 0.7839
87 1 0.5 0.75 0.875
88 1 0.0 0.25 0.875
89 3 0.5 0.75 0.125
90 3 0.0 0.25 0.625
91 4 0.2839 0.5972 0.7994
92 4 0.5972 0.7994 0.2839
93 4 0.0494 0.3472 0.4661
94 4 0.3472 0.4661 0.0494
95 4 0.7161 0.0972 0.7006
96 4 0.0972 0.7006 0.7161
97 4 0.0494 0.6528 0.0339
98 4 0.6528 0.0339 0.0494
99 4 0.9506 0.3472 0.9661
100 4 0.3472 0.9661 0.9506
101 1 0.5 0.25 0.625
102 3 0.5 0.25 0.375
103 4 0.2161 0.4028 0.2994
104 4 0.4028 0.2994 0.2161
105 4 0.9506 0.1528 0.4661
106 4 0.1528 0.4661 0.9506
107 4 0.7839 0.9028 0.2006
108 4 0.9028 0.2006 0.7839
109 1 0.5 0.25 0.125
110 3 0.5 0.25 0.875
111 4 0.2839 0.0972 0.2006
112 4 0.0972 0.2006 0.2839
113 4 0.0494 0.8472 0.5339
114 4 0.8472 0.5339 0.0494
115 4 0.7161 0.5972 0.2994
116 4 0.5972 0.2994 0.7161
117 4 0.4506 0.3472 0.5339
118 4 0.3472 0.5339 0.4506
119 4 0.5494 0.6528 0.4661
120 4 0.6528 0.4661 0.5494
121 4 0.5494 0.8472 0.9661
122 4 0.8472 0.9661 0.5494
123 4 0.4506 0.1528 0.0339
124 4 0.1528 0.0339 0.4506
125 4 0.4506 0.8472 0.4661
126 4 0.8472 0.4661 0.4506
127 4 0.5494 0.1528 0.5339
128 4 0.1528 0.5339 0.5494
129 4 0.5494 0.3472 0.0339
130 4 0.3472 0.0339 0.5494
131 4 0.4506 0.6528 0.9661
132 4 0.6528 0.9661 0.4506
133 2 0.25 0.25 0.75
134 2 0.25 0.75 0.25
135 4 0.2994 0.2839 0.9028
136 4 0.2006 0.7161 0.4028
137 4 0.2006 0.2161 0.5972
138 4 0.2994 0.7839 0.0972
139 2 0.75 0.25 0.25
140 2 0.75 0.75 0.75
141 4 0.7006 0.2839 0.4028
142 4 0.7994 0.7161 0.9028
143 4 0.7994 0.2161 0.0972
144 4 0.7006 0.7839 0.5972
145 4 0.7839 0.5972 0.7006
146 4 0.0972 0.7994 0.2161
147 4 0.2161 0.0972 0.7994
148 4 0.5972 0.7006 0.7839
149 4 0.7161 0.9028 0.7994
150 4 0.4028 0.7006 0.2839
151 4 0.2839 0.4028 0.7006
152 4 0.9028 0.7994 0.7161
153 4 0.7839 0.0972 0.2994
154 4 0.5972 0.2006 0.2161
155 4 0.2161 0.5972 0.2006
156 4 0.0972 0.2994 0.7839
157 4 0.7161 0.4028 0.2006
158 4 0.9028 0.2994 0.2839
159 4 0.2839 0.9028 0.2994
160 4 0.4028 0.2006 0.7161
X-ray density (g/cm cub.) = 4.34
MU (1/cm) = 210.586 Mass attenuation coefficient (cm**2/g) = 48.541
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Si 2.1 4
1.6348 4
1.6348 4
1.6348 4
1.6348 4
2 Al 2.316 6
1.8889 4
1.8889 4
1.8889 4
1.8889 4
1.8889 4
1.8889 4
3 Fe 2.592 8
2.2179 4
2.2179 4
2.3624 4
2.2179 4
2.3624 4
2.3624 4
2.3624 4
2.2179 4
4 O 3.264 9
2.5095 4
2.6368 4
2.6368 4
2.7054 4
2.7054 4
2.7462 4
2.7526 4
2.7861 4
2.7462 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 10.976 21.953 0.106 52.27 24 65.9 234.7
2 2 2 0 12.701 25.401 0.123 38.51 12 69.9 97.4
3 3 2 1 16.909 33.817 0.163 20.88 48 57.6 143.5
4 4 0 0 18.115 36.23 0.174 17.96 6 443.0 911.2
5 4 2 0 20.342 40.685 0.194 13.9 24 450.9 2921.9
6 3 3 2 21.383 42.765 0.204 12.43 24 74.4 71.2
7 2 2 4 22.384 44.767 0.213 11.22 24 226.6 595.3
8 4 3 1 23.351 46.701 0.222 10.19 48 113.3 270.8
9 5 2 1 25.198 50.397 0.238 8.57 48 167.8 499.1
10 4 4 0 26.086 52.172 0.246 7.92 12 164.3 110.6
11 1 1 6 28.631 57.263 0.268 6.41 24 218.9 317.7
12 5 3 2 28.631 57.263 0.268 6.41 48 156.1 322.9
13 6 2 0 29.447 58.894 0.275 6.02 24 29.1 5.3
14 5 4 1 30.249 60.498 0.282 5.67 48 18.5 4.0
15 6 3 1 31.817 63.633 0.295 5.07 48 30.1 9.5
16 4 4 4 32.584 65.169 0.301 4.81 8 525.4 457.8
17 5 4 3 33.343 66.686 0.307 4.58 48 27.4 7.1
18 6 4 0 34.093 68.185 0.313 4.37 24 446.5 901.4
19 3 3 6 34.835 69.669 0.319 4.18 24 73.5 23.4
20 5 5 2 34.835 69.669 0.319 4.18 24 114.5 56.8
21 7 2 1 34.835 69.669 0.319 4.18 48 53.9 25.1
22 6 4 2 35.57 71.139 0.325 4.01 48 355.2 1047.0
23 6 5 1 37.739 75.477 0.342 3.59 48 69.0 35.3
24 7 3 2 37.739 75.477 0.342 3.59 48 9.1 0.6
25 8 0 0 38.452 76.903 0.348 3.47 6 571.4 292.9
26 7 4 1 39.161 78.321 0.353 3.37 48 66.9 31.1
27 8 2 0 39.866 79.732 0.358 3.27 24 46.5 7.3
28 6 5 3 40.568 81.136 0.364 3.19 48 9.5 0.6
29 2 2 8 41.268 82.535 0.369 3.11 24 15.9 0.8
30 6 6 0 41.268 82.535 0.369 3.11 12 68.2 7.5
31 7 4 3 41.965 83.93 0.374 3.04 48 38.3 9.2
32 8 3 1 41.965 83.93 0.374 3.04 48 10.5 0.7
33 7 5 2 43.354 86.709 0.384 2.93 48 5.7 0.2
34 8 4 0 44.048 88.095 0.389 2.88 24 292.0 254.0
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 2 10.976 21.953 4.69771 234.7 8.0 8.2 5.6
2 2 2 0 12.701 25.401 4.06834 97.4 3.3 3.4 5.6
3 3 2 1 16.909 33.817 3.07538 143.5 4.9 4.9 5.7
4 4 0 0 18.115 36.23 2.87675 911.2 31.2 31.3 5.7
5 4 2 0 20.342 40.685 2.57304 2921.9 100.0 100.0 5.7
6 3 3 2 21.383 42.765 2.4533 71.2 2.4 2.4 5.7
7 2 2 4 22.384 44.767 2.34886 595.3 20.4 20.3 5.7
8 4 3 1 23.351 46.701 2.25671 270.8 9.3 9.2 5.7
9 5 2 1 25.198 50.397 2.10088 499.1 17.1 16.9 5.8
10 4 4 0 26.086 52.172 2.03417 110.6 3.8 3.7 5.8
11 5 3 2 28.631 57.263 1.86668 640.6 21.9 21.5 5.8
12 4 4 4 32.584 65.169 1.66089 457.8 15.7 15.2 5.9
13 6 4 0 34.093 68.185 1.59573 901.4 30.9 29.7 5.9
14 7 2 1 34.835 69.669 1.5659 105.3 3.6 3.5 5.9
15 6 4 2 35.57 71.139 1.53769 1047.0 35.8 34.4 5.9
16 6 5 1 37.739 75.477 1.46139 35.9 1.2 1.2 6.0
17 8 0 0 38.452 76.903 1.43837 292.9 10.0 9.5 6.0
18 7 4 1 39.161 78.321 1.41641 31.1 1.1 1.0 6.0
19 8 4 0 44.048 88.095 1.28652 254.0 8.7 8.0 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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