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
8, t-garnet, s-garnet
(Fe,Mg,Ca)(3)Al(2)Si(3)O(12)
Cubic I a3d Z = 8
Ia3d
1 .6 .18
Ref.Str.:
Novak G.A., Gibbs G.V. (1971)
* Amer. Mineral., 56, 791-825
L: $Ca0.12 Fe2+2.58 Mg0.27 Al2 Si3 O12$
R: Locality - Emerald creek in Latah Co, Idaho, USA.
N.A.D.
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 0.125 0.0 0.25 0.0 Fe = 0.86, Mg = 0.09, Ca = 0.04
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 0.0343 0.0486 0.6533 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 0.0343 0.0486 0.6533
5 1 0.875 0.0 0.75
6 3 0.625 0.0 0.75
7 4 0.9657 0.9514 0.3467
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 0.7014 0.2843 0.4033
18 4 0.4657 0.9514 0.1533
19 4 0.7986 0.7157 0.9033
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 0.7986 0.2157 0.0967
27 4 0.5343 0.0486 0.8467
28 4 0.7014 0.7843 0.5967
29 2 0.0 0.0 0.5
30 4 0.9657 0.0486 0.1533
31 4 0.0343 0.9514 0.8467
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 0.2986 0.2843 0.9033
40 4 0.5343 0.9514 0.6533
41 4 0.2014 0.7157 0.4033
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 0.2014 0.2157 0.5967
47 4 0.4657 0.0486 0.3467
48 4 0.2986 0.7843 0.0967
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 0.4657 0.4514 0.8467
53 1 0.625 0.5 0.75
54 3 0.875 0.5 0.75
55 4 0.5343 0.5486 0.1533
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 0.0343 0.5486 0.3467
60 1 0.875 0.5 0.25
61 3 0.625 0.5 0.25
62 4 0.9657 0.4514 0.6533
63 2 0.5 0.5 0.0
64 4 0.5343 0.4514 0.3467
65 4 0.4657 0.5486 0.6533
66 2 0.0 0.5 0.5
67 4 0.9657 0.5486 0.8467
68 4 0.0343 0.4514 0.1533
69 1 0.0 0.25 0.125
70 3 0.0 0.25 0.375
71 4 0.0486 0.6533 0.0343
72 4 0.6533 0.0343 0.0486
73 1 0.0 0.75 0.875
74 3 0.0 0.75 0.625
75 4 0.9514 0.3467 0.9657
76 4 0.3467 0.9657 0.9514
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 0.2843 0.4033 0.7014
82 4 0.4033 0.7014 0.2843
83 4 0.9514 0.1533 0.4657
84 4 0.1533 0.4657 0.9514
85 4 0.7157 0.9033 0.7986
86 4 0.9033 0.7986 0.7157
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 0.2157 0.0967 0.7986
92 4 0.0967 0.7986 0.2157
93 4 0.0486 0.8467 0.5343
94 4 0.8467 0.5343 0.0486
95 4 0.7843 0.5967 0.7014
96 4 0.5967 0.7014 0.7843
97 4 0.0486 0.1533 0.9657
98 4 0.1533 0.9657 0.0486
99 4 0.9514 0.8467 0.0343
100 4 0.8467 0.0343 0.9514
101 1 0.5 0.25 0.375
102 3 0.5 0.25 0.625
103 4 0.2843 0.9033 0.2986
104 4 0.9033 0.2986 0.2843
105 4 0.9514 0.6533 0.5343
106 4 0.6533 0.5343 0.9514
107 4 0.7157 0.4033 0.2014
108 4 0.4033 0.2014 0.7157
109 1 0.5 0.25 0.875
110 3 0.5 0.25 0.125
111 4 0.2157 0.5967 0.2014
112 4 0.5967 0.2014 0.2157
113 4 0.0486 0.3467 0.4657
114 4 0.3467 0.4657 0.0486
115 4 0.7843 0.0967 0.2986
116 4 0.0967 0.2986 0.7843
117 4 0.4514 0.8467 0.4657
118 4 0.8467 0.4657 0.4514
119 4 0.5486 0.1533 0.5343
120 4 0.1533 0.5343 0.5486
121 4 0.5486 0.3467 0.0343
122 4 0.3467 0.0343 0.5486
123 4 0.4514 0.6533 0.9657
124 4 0.6533 0.9657 0.4514
125 4 0.4514 0.3467 0.5343
126 4 0.3467 0.5343 0.4514
127 4 0.5486 0.6533 0.4657
128 4 0.6533 0.4657 0.5486
129 4 0.5486 0.8467 0.9657
130 4 0.8467 0.9657 0.5486
131 4 0.4514 0.1533 0.0343
132 4 0.1533 0.0343 0.4514
133 2 0.25 0.25 0.75
134 2 0.25 0.75 0.25
135 4 0.2986 0.2157 0.4033
136 4 0.2014 0.7843 0.9033
137 4 0.2014 0.2843 0.0967
138 4 0.2986 0.7157 0.5967
139 2 0.75 0.25 0.25
140 2 0.75 0.75 0.75
141 4 0.7014 0.2157 0.9033
142 4 0.7986 0.7843 0.4033
143 4 0.7986 0.2843 0.5967
144 4 0.7014 0.7157 0.0967
145 4 0.7157 0.0967 0.7014
146 4 0.5967 0.7986 0.2843
147 4 0.2843 0.5967 0.7986
148 4 0.0967 0.7014 0.7157
149 4 0.7843 0.4033 0.7986
150 4 0.9033 0.7014 0.2157
151 4 0.2157 0.9033 0.7014
152 4 0.4033 0.7986 0.7843
153 4 0.7157 0.5967 0.2986
154 4 0.0967 0.2014 0.2843
155 4 0.2843 0.0967 0.2014
156 4 0.5967 0.2986 0.7157
157 4 0.7843 0.9033 0.2014
158 4 0.4033 0.2986 0.2157
159 4 0.2157 0.4033 0.2986
160 4 0.9033 0.2014 0.7843
X-ray density (g/cm cub.) = 4.21
MU (1/cm) = 212.052 Mass attenuation coefficient (cm**2/g) = 50.409
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe ,Mg ,Ca 2.88 8
2.2203 4
2.2203 4
2.3783 4
2.3783 4
2.2203 4
2.3783 4
2.3783 4
2.2203 4
2 Al 2.316 6
1.8963 4
1.8963 4
1.8963 4
1.8963 4
1.8963 4
1.8963 4
3 Si 2.1 4
1.6283 4
1.6283 4
1.6283 4
1.6283 4
4 O 3.264 9
2.4955 4
2.8026 4
2.6552 4
2.7371 4
2.7079 4
2.6552 4
2.7079 4
2.7371 4
2.7685 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 50.8 138.2
2 2 2 0 12.674 25.348 0.123 38.68 12 59.4 69.7
3 3 2 1 16.872 33.745 0.162 20.98 48 45.3 87.9
4 4 0 0 18.076 36.152 0.173 18.05 6 437.0 879.8
5 4 2 0 20.298 40.596 0.194 13.97 24 433.3 2676.9
6 3 3 2 21.336 42.672 0.203 12.49 24 83.0 87.9
7 2 2 4 22.335 44.669 0.212 11.27 24 216.2 538.0
8 4 3 1 23.299 46.598 0.221 10.25 48 113.9 271.4
9 5 2 1 25.142 50.285 0.238 8.62 48 157.4 435.9
10 4 4 0 26.027 52.055 0.245 7.97 12 155.1 97.8
11 1 1 6 28.566 57.132 0.267 6.45 24 210.4 291.3
12 5 3 2 28.566 57.132 0.267 6.45 48 148.7 291.2
13 6 2 0 29.38 58.76 0.274 6.05 24 38.6 9.2
14 5 4 1 30.18 60.359 0.281 5.7 48 17.3 3.5
15 6 3 1 31.743 63.485 0.294 5.1 48 23.5 5.7
16 4 4 4 32.508 65.016 0.3 4.84 8 510.5 429.1
17 5 4 3 33.264 66.529 0.307 4.61 48 27.3 7.0
18 6 4 0 34.012 68.024 0.313 4.4 24 431.1 834.0
19 3 3 6 34.752 69.503 0.319 4.21 24 69.7 20.8
20 5 5 2 34.752 69.503 0.319 4.21 24 106.4 48.6
21 7 2 1 34.752 69.503 0.319 4.21 48 45.0 17.4
22 6 4 2 35.484 70.969 0.324 4.03 48 350.6 1012.2
23 6 5 1 37.646 75.293 0.341 3.6 48 62.4 28.6
24 7 3 2 37.646 75.293 0.341 3.6 48 3.0 0.1
25 8 0 0 38.357 76.714 0.347 3.49 6 557.3 276.4
26 7 4 1 39.064 78.127 0.352 3.38 48 69.5 33.3
27 8 2 0 39.766 79.533 0.358 3.28 24 43.6 6.4
28 6 5 3 40.466 80.932 0.363 3.2 48 18.6 2.3
29 2 2 8 41.163 82.326 0.368 3.12 24 13.9 0.6
30 6 6 0 41.163 82.326 0.368 3.12 12 61.6 6.0
31 7 4 3 41.858 83.715 0.373 3.05 48 36.5 8.3
32 8 3 1 41.858 83.715 0.373 3.05 48 9.7 0.6
33 7 5 2 43.242 86.484 0.383 2.94 48 0.6 0.0
34 8 4 0 43.932 87.865 0.388 2.89 24 288.4 245.4
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 138.2 5.2 5.2 5.6
2 2 2 0 12.674 25.348 4.07682 69.7 2.6 2.6 5.6
3 3 2 1 16.872 33.745 3.08179 87.9 3.3 3.3 5.7
4 4 0 0 18.076 36.152 2.88275 879.8 32.9 33.0 5.7
5 4 2 0 20.298 40.596 2.57841 2676.9 100.0 100.0 5.7
6 3 3 2 21.336 42.672 2.45842 87.9 3.3 3.3 5.7
7 2 2 4 22.335 44.669 2.35376 538.0 20.1 20.0 5.7
8 4 3 1 23.299 46.598 2.26142 271.4 10.1 10.1 5.7
9 5 2 1 25.142 50.285 2.10526 435.9 16.3 16.1 5.8
10 4 4 0 26.027 52.055 2.03841 97.8 3.7 3.6 5.8
11 1 1 6 28.566 57.132 1.87058 582.5 21.8 21.3 5.8
12 4 4 4 32.508 65.016 1.66436 429.1 16.0 15.5 5.9
13 6 4 0 34.012 68.024 1.59906 834.0 31.2 30.0 5.9
14 5 5 2 34.752 69.503 1.56917 86.8 3.2 3.1 5.9
15 6 4 2 35.484 70.969 1.54089 1012.2 37.8 36.3 5.9
16 6 5 1 37.646 75.293 1.46444 28.7 1.1 1.0 6.0
17 8 0 0 38.357 76.714 1.44138 276.4 10.3 9.8 6.0
18 7 4 1 39.064 78.127 1.41937 33.3 1.2 1.2 6.0
19 8 4 0 43.932 87.865 1.28921 245.4 9.2 8.5 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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