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
4, t-garnet, s-garnet
(Fe,Mg,Ca,Mn)(3)Al(2)Si(3)O(12)
Cubic I a3d Z = 8
Ia3d
23 .11 .1907
Ref.Str.:
Quartieri S., Chaboy J., Merli M., Oberti R., Ungaretti L. (1995)
* Phys. Chem Minerals, 22, 159-169
Reserv:
From the Ivrea-Verbano Zone, Italy. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 11.533 alpha = 90.0
b = 11.533 beta = 90.0
c = 11.533 gamma = 90.0
Unit cell volume (cub. angs.) = 1534.01
Molar volume ( cub.cm/mol.) = 115.5
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 = 0.54, Mg = 0.37, Ca = 0.09
2 0.0 0.0 0.0 0.0 Al = 1.0 , Cr = 0.05
3 0.375 0.0 0.25 0.0 Si = 1.00
4 0.0339 0.0489 0.6529 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 0.0339 0.0489 0.6529
5 1 0.875 0.0 0.75
6 3 0.625 0.0 0.75
7 4 0.9661 0.9511 0.3471
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 0.7011 0.2839 0.4029
18 4 0.4661 0.9511 0.1529
19 4 0.7989 0.7161 0.9029
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 0.7989 0.2161 0.0971
27 4 0.5339 0.0489 0.8471
28 4 0.7011 0.7839 0.5971
29 2 0.0 0.0 0.5
30 4 0.9661 0.0489 0.1529
31 4 0.0339 0.9511 0.8471
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 0.2989 0.2839 0.9029
40 4 0.5339 0.9511 0.6529
41 4 0.2011 0.7161 0.4029
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 0.2011 0.2161 0.5971
47 4 0.4661 0.0489 0.3471
48 4 0.2989 0.7839 0.0971
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 0.4661 0.4511 0.8471
53 1 0.625 0.5 0.75
54 3 0.875 0.5 0.75
55 4 0.5339 0.5489 0.1529
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 0.0339 0.5489 0.3471
60 1 0.875 0.5 0.25
61 3 0.625 0.5 0.25
62 4 0.9661 0.4511 0.6529
63 2 0.5 0.5 0.0
64 4 0.5339 0.4511 0.3471
65 4 0.4661 0.5489 0.6529
66 2 0.0 0.5 0.5
67 4 0.9661 0.5489 0.8471
68 4 0.0339 0.4511 0.1529
69 1 0.0 0.25 0.125
70 3 0.0 0.25 0.375
71 4 0.0489 0.6529 0.0339
72 4 0.6529 0.0339 0.0489
73 1 0.0 0.75 0.875
74 3 0.0 0.75 0.625
75 4 0.9511 0.3471 0.9661
76 4 0.3471 0.9661 0.9511
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 0.2839 0.4029 0.7011
82 4 0.4029 0.7011 0.2839
83 4 0.9511 0.1529 0.4661
84 4 0.1529 0.4661 0.9511
85 4 0.7161 0.9029 0.7989
86 4 0.9029 0.7989 0.7161
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 0.2161 0.0971 0.7989
92 4 0.0971 0.7989 0.2161
93 4 0.0489 0.8471 0.5339
94 4 0.8471 0.5339 0.0489
95 4 0.7839 0.5971 0.7011
96 4 0.5971 0.7011 0.7839
97 4 0.0489 0.1529 0.9661
98 4 0.1529 0.9661 0.0489
99 4 0.9511 0.8471 0.0339
100 4 0.8471 0.0339 0.9511
101 1 0.5 0.25 0.375
102 3 0.5 0.25 0.625
103 4 0.2839 0.9029 0.2989
104 4 0.9029 0.2989 0.2839
105 4 0.9511 0.6529 0.5339
106 4 0.6529 0.5339 0.9511
107 4 0.7161 0.4029 0.2011
108 4 0.4029 0.2011 0.7161
109 1 0.5 0.25 0.875
110 3 0.5 0.25 0.125
111 4 0.2161 0.5971 0.2011
112 4 0.5971 0.2011 0.2161
113 4 0.0489 0.3471 0.4661
114 4 0.3471 0.4661 0.0489
115 4 0.7839 0.0971 0.2989
116 4 0.0971 0.2989 0.7839
117 4 0.4511 0.8471 0.4661
118 4 0.8471 0.4661 0.4511
119 4 0.5489 0.1529 0.5339
120 4 0.1529 0.5339 0.5489
121 4 0.5489 0.3471 0.0339
122 4 0.3471 0.0339 0.5489
123 4 0.4511 0.6529 0.9661
124 4 0.6529 0.9661 0.4511
125 4 0.4511 0.3471 0.5339
126 4 0.3471 0.5339 0.4511
127 4 0.5489 0.6529 0.4661
128 4 0.6529 0.4661 0.5489
129 4 0.5489 0.8471 0.9661
130 4 0.8471 0.9661 0.5489
131 4 0.4511 0.1529 0.0339
132 4 0.1529 0.0339 0.4511
133 2 0.25 0.25 0.75
134 2 0.25 0.75 0.25
135 4 0.2989 0.2161 0.4029
136 4 0.2011 0.7839 0.9029
137 4 0.2011 0.2839 0.0971
138 4 0.2989 0.7161 0.5971
139 2 0.75 0.25 0.25
140 2 0.75 0.75 0.75
141 4 0.7011 0.2161 0.9029
142 4 0.7989 0.7839 0.4029
143 4 0.7989 0.2839 0.5971
144 4 0.7011 0.7161 0.0971
145 4 0.7161 0.0971 0.7011
146 4 0.5971 0.7989 0.2839
147 4 0.2839 0.5971 0.7989
148 4 0.0971 0.7011 0.7161
149 4 0.7839 0.4029 0.7989
150 4 0.9029 0.7011 0.2161
151 4 0.2161 0.9029 0.7011
152 4 0.4029 0.7989 0.7839
153 4 0.7161 0.5971 0.2989
154 4 0.0971 0.2011 0.2839
155 4 0.2839 0.0971 0.2011
156 4 0.5971 0.2989 0.7161
157 4 0.7839 0.9029 0.2011
158 4 0.4029 0.2989 0.2161
159 4 0.2161 0.4029 0.2989
160 4 0.9029 0.2011 0.7839
X-ray density (g/cm cub.) = 4.01
MU (1/cm) = 227.574 Mass attenuation coefficient (cm**2/g) = 56.727
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
2.2205 4
2.2205 4
2.3739 4
2.3739 4
2.2205 4
2.3739 4
2.3739 4
2.2205 4
2 Al ,Cr 2.628 6
1.8922 4
1.8922 4
1.8922 4
1.8922 4
1.8922 4
1.8922 4
3 Si 2.1 4
1.6359 4
1.6359 4
1.6359 4
1.6359 4
4 O 3.264 9
2.5077 4
2.802 4
2.6442 4
2.7495 4
2.7074 4
2.6442 4
2.7074 4
2.7495 4
2.7652 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 10.951 21.903 0.106 52.52 24 22.3 26.6
2 2 2 0 12.672 25.343 0.123 38.7 12 12.2 2.9
3 3 2 1 16.869 33.739 0.162 20.99 48 17.8 13.6
4 4 0 0 18.073 36.146 0.173 18.06 6 423.0 823.8
5 4 2 0 20.294 40.589 0.194 13.97 24 379.7 2055.2
6 3 3 2 21.332 42.664 0.203 12.5 24 109.6 153.2
7 2 2 4 22.33 44.661 0.212 11.28 24 204.3 480.0
8 4 3 1 23.295 46.59 0.221 10.25 48 113.4 269.1
9 5 2 1 25.138 50.275 0.237 8.62 48 133.7 314.2
10 4 4 0 26.023 52.045 0.245 7.97 12 119.9 58.4
11 1 1 6 28.561 57.122 0.267 6.45 24 187.3 230.8
12 5 3 2 28.561 57.122 0.267 6.45 48 124.7 204.6
13 6 2 0 29.374 58.748 0.274 6.05 24 72.2 32.2
14 5 4 1 30.174 60.348 0.281 5.7 48 17.7 3.6
15 6 3 1 31.737 63.473 0.294 5.1 48 0.8 0.0
16 4 4 4 32.502 65.004 0.3 4.84 8 434.7 310.9
17 5 4 3 33.258 66.516 0.307 4.61 48 27.2 7.0
18 6 4 0 34.005 68.01 0.313 4.4 24 392.0 689.1
19 3 3 6 34.745 69.49 0.319 4.21 24 46.2 9.1
20 5 5 2 34.745 69.49 0.319 4.21 24 87.3 32.7
21 7 2 1 34.745 69.49 0.319 4.21 48 24.5 5.2
22 6 4 2 35.477 70.955 0.324 4.03 48 340.6 954.6
23 6 5 1 37.639 75.278 0.341 3.6 48 43.0 13.6
24 7 3 2 37.639 75.278 0.341 3.6 48 17.9 2.4
25 8 0 0 38.349 76.698 0.347 3.49 6 512.2 233.3
26 7 4 1 39.055 78.111 0.352 3.38 48 68.2 32.1
27 8 2 0 39.758 79.516 0.358 3.29 24 45.5 6.9
28 6 5 3 40.458 80.915 0.363 3.2 48 36.0 8.5
29 2 2 8 41.154 82.309 0.368 3.12 24 15.8 0.8
30 6 6 0 41.154 82.309 0.368 3.12 12 33.4 1.8
31 7 4 3 41.849 83.698 0.373 3.05 48 37.6 8.8
32 8 3 1 41.849 83.698 0.373 3.05 48 9.7 0.6
33 7 5 2 43.233 86.465 0.383 2.94 48 18.0 1.9
34 8 4 0 43.923 87.845 0.388 2.89 24 280.6 232.0
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 10.951 21.903 4.70833 26.6 1.3 1.3 5.6
2 4 0 0 18.073 36.146 2.88325 823.8 40.1 40.3 5.7
3 4 2 0 20.294 40.589 2.57886 2055.2 100.0 100.0 5.7
4 3 3 2 21.332 42.664 2.45884 153.2 7.5 7.4 5.7
5 2 2 4 22.33 44.661 2.35416 480.0 23.4 23.3 5.7
6 4 3 1 23.295 46.59 2.26181 269.1 13.1 13.0 5.7
7 5 2 1 25.138 50.275 2.10563 314.2 15.3 15.1 5.8
8 4 4 0 26.023 52.045 2.03877 58.4 2.8 2.8 5.8
9 1 1 6 28.561 57.122 1.8709 435.4 21.2 20.8 5.8
10 6 2 0 29.374 58.748 1.82353 32.2 1.6 1.5 5.8
11 4 4 4 32.502 65.004 1.66465 310.9 15.1 14.7 5.9
12 6 4 0 34.005 68.01 1.59934 689.1 33.5 32.3 5.9
13 5 5 2 34.745 69.49 1.56944 47.0 2.3 2.2 5.9
14 6 4 2 35.477 70.955 1.54116 954.6 46.4 44.5 5.9
15 8 0 0 38.349 76.698 1.44163 233.3 11.4 10.8 6.0
16 7 4 1 39.055 78.111 1.41961 32.1 1.6 1.5 6.0
17 8 4 0 43.923 87.845 1.28943 232.0 11.3 10.4 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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