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
1, t-garnet, s-garnet
Fe(3)Al(2)Si(3)O(12)
Cubic I a3d Z = 8
Ia3d
21 .4 .1992
Ref.Str.:
1.Smyth J.R., Bish D.L. (1988)
* Crystal structures and cation sites of the rock-forming minerals. Boston
2. Novak G.A., Gibbs G.V. (1971)
* Amer. Mineral., 56, 791-825
3.R.M.Hazen, L.W.Finger (1989)
* Amer. Mineral., 74, 352-359
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 11.531 alpha = 90.0
b = 11.531 beta = 90.0
c = 11.531 gamma = 90.0
Unit cell volume (cub. angs.) = 1533.21
Molar volume ( cub.cm/mol.) = 115.44
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 0.71 Si = 1.00
2 0.0 0.0 0.0 0.66 Al = 1.00
3 0.125 0.0 0.25 0.95 Fe = 1.00
4 0.0341 0.049 0.653 0.95 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 0.0341 0.049 0.653
5 1 0.625 0.0 0.75
6 3 0.875 0.0 0.75
7 4 0.9659 0.951 0.347
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 0.701 0.2841 0.403
18 4 0.4659 0.951 0.153
19 4 0.799 0.7159 0.903
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 0.799 0.2159 0.097
27 4 0.5341 0.049 0.847
28 4 0.701 0.7841 0.597
29 2 0.0 0.0 0.5
30 4 0.9659 0.049 0.153
31 4 0.0341 0.951 0.847
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 0.299 0.2841 0.903
40 4 0.5341 0.951 0.653
41 4 0.201 0.7159 0.403
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 0.201 0.2159 0.597
47 4 0.4659 0.049 0.347
48 4 0.299 0.7841 0.097
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 0.4659 0.451 0.847
53 1 0.875 0.5 0.75
54 3 0.625 0.5 0.75
55 4 0.5341 0.549 0.153
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 0.0341 0.549 0.347
60 1 0.625 0.5 0.25
61 3 0.875 0.5 0.25
62 4 0.9659 0.451 0.653
63 2 0.5 0.5 0.0
64 4 0.5341 0.451 0.347
65 4 0.4659 0.549 0.653
66 2 0.0 0.5 0.5
67 4 0.9659 0.549 0.847
68 4 0.0341 0.451 0.153
69 1 0.0 0.25 0.375
70 3 0.0 0.25 0.125
71 4 0.049 0.653 0.0341
72 4 0.653 0.0341 0.049
73 1 0.0 0.75 0.625
74 3 0.0 0.75 0.875
75 4 0.951 0.347 0.9659
76 4 0.347 0.9659 0.951
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 0.2841 0.403 0.701
82 4 0.403 0.701 0.2841
83 4 0.951 0.153 0.4659
84 4 0.153 0.4659 0.951
85 4 0.7159 0.903 0.799
86 4 0.903 0.799 0.7159
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 0.2159 0.097 0.799
92 4 0.097 0.799 0.2159
93 4 0.049 0.847 0.5341
94 4 0.847 0.5341 0.049
95 4 0.7841 0.597 0.701
96 4 0.597 0.701 0.7841
97 4 0.049 0.153 0.9659
98 4 0.153 0.9659 0.049
99 4 0.951 0.847 0.0341
100 4 0.847 0.0341 0.951
101 1 0.5 0.25 0.625
102 3 0.5 0.25 0.375
103 4 0.2841 0.903 0.299
104 4 0.903 0.299 0.2841
105 4 0.951 0.653 0.5341
106 4 0.653 0.5341 0.951
107 4 0.7159 0.403 0.201
108 4 0.403 0.201 0.7159
109 1 0.5 0.25 0.125
110 3 0.5 0.25 0.875
111 4 0.2159 0.597 0.201
112 4 0.597 0.201 0.2159
113 4 0.049 0.347 0.4659
114 4 0.347 0.4659 0.049
115 4 0.7841 0.097 0.299
116 4 0.097 0.299 0.7841
117 4 0.451 0.847 0.4659
118 4 0.847 0.4659 0.451
119 4 0.549 0.153 0.5341
120 4 0.153 0.5341 0.549
121 4 0.549 0.347 0.0341
122 4 0.347 0.0341 0.549
123 4 0.451 0.653 0.9659
124 4 0.653 0.9659 0.451
125 4 0.451 0.347 0.5341
126 4 0.347 0.5341 0.451
127 4 0.549 0.653 0.4659
128 4 0.653 0.4659 0.549
129 4 0.549 0.847 0.9659
130 4 0.847 0.9659 0.549
131 4 0.451 0.153 0.0341
132 4 0.153 0.0341 0.451
133 2 0.25 0.25 0.75
134 2 0.25 0.75 0.25
135 4 0.299 0.2159 0.403
136 4 0.201 0.7841 0.903
137 4 0.201 0.2841 0.097
138 4 0.299 0.7159 0.597
139 2 0.75 0.25 0.25
140 2 0.75 0.75 0.75
141 4 0.701 0.2159 0.903
142 4 0.799 0.7841 0.403
143 4 0.799 0.2841 0.597
144 4 0.701 0.7159 0.097
145 4 0.7159 0.097 0.701
146 4 0.597 0.799 0.2841
147 4 0.2841 0.597 0.799
148 4 0.097 0.701 0.7159
149 4 0.7841 0.403 0.799
150 4 0.903 0.701 0.2159
151 4 0.2159 0.903 0.701
152 4 0.403 0.799 0.7841
153 4 0.7159 0.597 0.299
154 4 0.097 0.201 0.2841
155 4 0.2841 0.097 0.201
156 4 0.597 0.299 0.7159
157 4 0.7841 0.903 0.201
158 4 0.403 0.299 0.2159
159 4 0.2159 0.403 0.299
160 4 0.903 0.201 0.7841
X-ray density (g/cm cub.) = 4.31
MU (1/cm) = 209.274 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
1.6337 4
1.6337 4
1.6337 4
1.6337 4
2 Al 2.316 6
1.8938 4
1.8938 4
1.8938 4
1.8938 4
1.8938 4
1.8938 4
3 Fe 2.592 8
2.2217 4
2.2217 4
2.3729 4
2.3729 4
2.2217 4
2.3729 4
2.3729 4
2.2217 4
4 O 3.264 9
2.5062 4
2.7972 4
2.6478 4
2.745 4
2.7083 4
2.6478 4
2.7083 4
2.745 4
2.7645 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 10.953 21.906 0.106 52.5 24 64.2 221.0
2 2 2 0 12.674 25.348 0.123 38.68 12 69.9 96.5
3 3 2 1 16.872 33.745 0.162 20.98 48 56.0 134.5
4 4 0 0 18.076 36.152 0.173 18.05 6 436.2 876.5
5 4 2 0 20.298 40.596 0.194 13.97 24 441.2 2776.4
6 3 3 2 21.336 42.672 0.203 12.49 24 70.4 63.3
7 2 2 4 22.335 44.669 0.212 11.27 24 221.2 562.9
8 4 3 1 23.299 46.598 0.221 10.25 48 108.5 246.4
9 5 2 1 25.142 50.285 0.238 8.62 48 159.0 444.8
10 4 4 0 26.027 52.055 0.245 7.97 12 156.1 99.1
11 1 1 6 28.566 57.132 0.267 6.45 24 205.1 276.9
12 5 3 2 28.566 57.132 0.267 6.45 48 146.8 283.7
13 6 2 0 29.38 58.76 0.274 6.05 24 26.8 4.4
14 5 4 1 30.18 60.359 0.281 5.7 48 16.5 3.2
15 6 3 1 31.743 63.485 0.294 5.1 48 28.5 8.5
16 4 4 4 32.508 65.016 0.3 4.84 8 495.0 403.4
17 5 4 3 33.264 66.529 0.307 4.61 48 25.2 6.0
18 6 4 0 34.012 68.024 0.313 4.4 24 415.0 772.8
19 3 3 6 34.752 69.503 0.319 4.21 24 68.4 20.1
20 5 5 2 34.752 69.503 0.319 4.21 24 104.1 46.6
21 7 2 1 34.752 69.503 0.319 4.21 48 48.4 20.1
22 6 4 2 35.484 70.969 0.324 4.03 48 330.4 898.8
23 6 5 1 37.646 75.293 0.341 3.6 48 62.2 28.5
24 7 3 2 37.646 75.293 0.341 3.6 48 8.6 0.5
25 8 0 0 38.357 76.714 0.347 3.49 6 530.4 250.4
26 7 4 1 39.064 78.127 0.352 3.38 48 60.6 25.3
27 8 2 0 39.766 79.533 0.358 3.28 24 39.9 5.3
28 6 5 3 40.466 80.932 0.363 3.2 48 9.4 0.6
29 2 2 8 41.163 82.326 0.368 3.12 24 16.4 0.9
30 6 6 0 41.163 82.326 0.368 3.12 12 60.5 5.8
31 7 4 3 41.858 83.715 0.373 3.05 48 32.9 6.7
32 8 3 1 41.858 83.715 0.373 3.05 48 8.8 0.5
33 7 5 2 43.242 86.484 0.383 2.94 48 5.3 0.2
34 8 4 0 43.932 87.865 0.388 2.89 24 263.9 205.4
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 10.953 21.906 4.70751 221.0 8.0 8.1 5.6
2 2 2 0 12.674 25.348 4.07682 96.5 3.5 3.5 5.6
3 3 2 1 16.872 33.745 3.08179 134.5 4.8 4.9 5.7
4 4 0 0 18.076 36.152 2.88275 876.5 31.6 31.7 5.7
5 4 2 0 20.298 40.596 2.57841 2776.4 100.0 100.0 5.7
6 3 3 2 21.336 42.672 2.45842 63.3 2.3 2.3 5.7
7 2 2 4 22.335 44.669 2.35376 562.9 20.3 20.2 5.7
8 4 3 1 23.299 46.598 2.26142 246.4 8.9 8.8 5.7
9 5 2 1 25.142 50.285 2.10526 444.8 16.0 15.9 5.8
10 4 4 0 26.027 52.055 2.03841 99.1 3.6 3.5 5.8
11 5 3 2 28.566 57.132 1.87058 560.6 20.2 19.8 5.8
12 4 4 4 32.508 65.016 1.66436 403.4 14.5 14.1 5.9
13 6 4 0 34.012 68.024 1.59906 772.8 27.8 26.8 5.9
14 5 5 2 34.752 69.503 1.56917 86.8 3.1 3.0 5.9
15 6 4 2 35.484 70.969 1.54089 898.8 32.4 31.0 5.9
16 6 5 1 37.646 75.293 1.46444 29.1 1.0 1.0 6.0
17 8 0 0 38.357 76.714 1.44138 250.4 9.0 8.6 6.0
18 8 4 0 43.932 87.865 1.28921 205.4 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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