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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ANDRADITE
3, t-garnet, syn, at 100'K, s-garnet
Ca(3)Fe(2)Si(3)O(12)
Cubic I a3d Z = 8
R =0.021 NR =343
23 .1 .1995
Ref.Str.:
Armbruster T., Geiger C.A. (1993)
* Eur. J. Mineral., 5, 59-71
Reserv:
T.V.Ush.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 12.049 alpha = 90.0
b = 12.049 beta = 90.0
c = 12.049 gamma = 90.0
Unit cell volume (cub. angs.) = 1749.25
Molar volume ( cub.cm/mol.) = 131.71
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0391 0.049 0.6553 0.25 O = 1.00
2 0.0 0.25 0.125 0.21 Ca = 1.00
3 0.0 0.0 0.0 0.11 Fe = 1.00
4 0.375 0.0 0.25 0.15 Si = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0391 0.049 0.6553
2 2 0.0 0.25 0.125
3 3 0.0 0.0 0.0
4 4 0.375 0.0 0.25
5 1 0.9609 0.951 0.3447
6 2 0.0 0.75 0.875
7 4 0.625 0.0 0.75
8 1 0.701 0.2891 0.4053
9 1 0.4609 0.951 0.1553
10 1 0.799 0.7109 0.9053
11 2 0.5 0.25 0.875
12 2 0.5 0.75 0.625
13 2 0.0 0.75 0.375
14 3 0.75 0.25 0.75
15 3 0.5 0.0 0.5
16 3 0.75 0.75 0.25
17 4 0.75 0.625 0.0
18 4 0.125 0.0 0.75
19 4 0.75 0.375 0.5
20 1 0.799 0.2109 0.0947
21 1 0.5391 0.049 0.8447
22 1 0.701 0.7891 0.5947
23 2 0.0 0.25 0.625
24 2 0.5 0.25 0.375
25 2 0.5 0.75 0.125
26 4 0.75 0.875 0.5
27 4 0.875 0.0 0.25
28 4 0.75 0.125 0.0
29 1 0.9609 0.049 0.1553
30 3 0.0 0.0 0.5
31 1 0.0391 0.951 0.8447
32 1 0.299 0.2891 0.9053
33 1 0.5391 0.951 0.6553
34 1 0.201 0.7109 0.4053
35 3 0.25 0.25 0.25
36 3 0.5 0.0 0.0
37 3 0.25 0.75 0.75
38 4 0.25 0.625 0.5
39 4 0.25 0.375 0.0
40 1 0.201 0.2109 0.5947
41 1 0.4609 0.049 0.3447
42 1 0.299 0.7891 0.0947
43 4 0.25 0.875 0.0
44 4 0.25 0.125 0.5
45 1 0.4609 0.451 0.8447
46 3 0.5 0.5 0.5
47 4 0.125 0.5 0.25
48 1 0.5391 0.549 0.1553
49 4 0.875 0.5 0.75
50 1 0.0391 0.549 0.3447
51 3 0.0 0.5 0.0
52 4 0.375 0.5 0.75
53 1 0.9609 0.451 0.6553
54 4 0.625 0.5 0.25
55 1 0.5391 0.451 0.3447
56 3 0.5 0.5 0.0
57 1 0.4609 0.549 0.6553
58 1 0.9609 0.549 0.8447
59 3 0.0 0.5 0.5
60 1 0.0391 0.451 0.1553
61 1 0.049 0.6553 0.0391
62 1 0.6553 0.0391 0.049
63 2 0.25 0.125 0.0
64 2 0.125 0.0 0.25
65 4 0.0 0.25 0.375
66 1 0.951 0.3447 0.9609
67 1 0.3447 0.9609 0.951
68 2 0.75 0.875 0.0
69 2 0.875 0.0 0.75
70 4 0.0 0.75 0.625
71 1 0.2891 0.4053 0.701
72 1 0.4053 0.701 0.2891
73 1 0.951 0.1553 0.4609
74 1 0.1553 0.4609 0.951
75 1 0.7109 0.9053 0.799
76 1 0.9053 0.799 0.7109
77 2 0.25 0.875 0.5
78 2 0.875 0.5 0.25
79 2 0.75 0.625 0.5
80 2 0.625 0.5 0.75
81 2 0.75 0.375 0.0
82 2 0.375 0.0 0.75
83 4 0.0 0.75 0.125
84 4 0.5 0.75 0.375
85 1 0.2109 0.0947 0.799
86 1 0.0947 0.799 0.2109
87 1 0.049 0.8447 0.5391
88 1 0.8447 0.5391 0.049
89 1 0.7891 0.5947 0.701
90 1 0.5947 0.701 0.7891
91 2 0.25 0.625 0.0
92 2 0.625 0.0 0.25
93 2 0.25 0.375 0.5
94 2 0.375 0.5 0.25
95 2 0.75 0.125 0.5
96 2 0.125 0.5 0.75
97 4 0.5 0.75 0.875
98 4 0.0 0.25 0.875
99 1 0.049 0.1553 0.9609
100 1 0.1553 0.9609 0.049
101 1 0.951 0.8447 0.0391
102 1 0.8447 0.0391 0.951
103 1 0.2891 0.9053 0.299
104 1 0.9053 0.299 0.2891
105 1 0.951 0.6553 0.5391
106 1 0.6553 0.5391 0.951
107 1 0.7109 0.4053 0.201
108 1 0.4053 0.201 0.7109
109 4 0.5 0.25 0.625
110 1 0.2109 0.5947 0.201
111 1 0.5947 0.201 0.2109
112 1 0.049 0.3447 0.4609
113 1 0.3447 0.4609 0.049
114 1 0.7891 0.0947 0.299
115 1 0.0947 0.299 0.7891
116 4 0.5 0.25 0.125
117 1 0.451 0.8447 0.4609
118 1 0.8447 0.4609 0.451
119 1 0.549 0.1553 0.5391
120 1 0.1553 0.5391 0.549
121 1 0.549 0.3447 0.0391
122 1 0.3447 0.0391 0.549
123 1 0.451 0.6553 0.9609
124 1 0.6553 0.9609 0.451
125 1 0.451 0.3447 0.5391
126 1 0.3447 0.5391 0.451
127 1 0.549 0.6553 0.4609
128 1 0.6553 0.4609 0.549
129 1 0.549 0.8447 0.9609
130 1 0.8447 0.9609 0.549
131 1 0.451 0.1553 0.0391
132 1 0.1553 0.0391 0.451
133 1 0.299 0.2109 0.4053
134 1 0.201 0.7891 0.9053
135 3 0.25 0.25 0.75
136 3 0.25 0.75 0.25
137 1 0.201 0.2891 0.0947
138 1 0.299 0.7109 0.5947
139 1 0.701 0.2109 0.9053
140 1 0.799 0.7891 0.4053
141 3 0.75 0.25 0.25
142 3 0.75 0.75 0.75
143 1 0.799 0.2891 0.5947
144 1 0.701 0.7109 0.0947
145 1 0.7109 0.0947 0.701
146 1 0.5947 0.799 0.2891
147 1 0.2891 0.5947 0.799
148 1 0.0947 0.701 0.7109
149 1 0.7891 0.4053 0.799
150 1 0.9053 0.701 0.2109
151 1 0.2109 0.9053 0.701
152 1 0.4053 0.799 0.7891
153 1 0.7109 0.5947 0.299
154 1 0.0947 0.201 0.2891
155 1 0.2891 0.0947 0.201
156 1 0.5947 0.299 0.7109
157 1 0.7891 0.9053 0.201
158 1 0.4053 0.299 0.2109
159 1 0.2109 0.4053 0.299
160 1 0.9053 0.201 0.7891
X-ray density (g/cm cub.) = 3.86
MU (1/cm) = 464.577 Mass attenuation coefficient (cm**2/g) = 120.419
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 O 3.264 9
2.5681 1
2.8542 1
2.8742 1
2.7529 1
2.8343 1
2.8742 1
2.8343 1
2.7529 1
2.9252 1
2 Ca 2.88 8
2.4949 1
2.4949 1
2.4949 1
2.358 1
2.358 1
2.358 1
2.4949 1
2.358 1
3 Fe 2.592 6
2.0183 1
2.0183 1
2.0183 1
2.0183 1
2.0183 1
2.0183 1
4 Si 2.1 4
1.6489 1
1.6489 1
1.6489 1
1.6489 1
X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 1 2 9.009 18.018 0.102 78.63 24 0.8 0.0
2 2 2 0 10.417 20.835 0.117 58.26 12 138.6 438.7
3 3 2 1 13.839 27.679 0.155 32.12 48 9.8 4.9
4 4 0 0 14.816 29.632 0.166 27.77 6 563.2 1727.2
5 4 2 0 16.613 33.225 0.186 21.7 24 384.2 2512.0
6 3 3 2 17.449 34.898 0.195 19.5 24 120.4 221.7
7 2 2 4 18.251 36.503 0.203 17.67 24 352.3 1720.3
8 4 3 1 19.025 38.049 0.212 16.13 48 121.7 374.7
9 5 2 1 20.497 40.993 0.227 13.67 48 125.7 338.6
10 4 4 0 21.201 42.402 0.235 12.67 12 26.3 3.4
11 1 1 6 23.209 46.418 0.256 10.34 24 188.5 288.0
12 5 3 2 23.209 46.418 0.256 10.34 48 131.6 280.8
13 6 2 0 23.849 47.697 0.262 9.72 24 200.7 307.0
14 5 4 1 24.476 48.951 0.269 9.16 48 18.2 4.8
15 6 3 1 25.695 51.391 0.281 8.2 48 6.1 0.5
16 4 4 4 26.29 52.58 0.288 7.79 8 296.8 179.3
17 5 4 3 26.875 53.75 0.293 7.4 48 36.9 15.8
18 6 4 0 27.452 54.903 0.299 7.06 24 366.5 743.5
19 3 3 6 28.02 56.04 0.305 6.73 24 60.7 19.5
20 5 5 2 28.02 56.04 0.305 6.73 24 57.4 17.4
21 7 2 1 28.02 56.04 0.305 6.73 48 18.3 3.5
22 6 4 2 28.581 57.162 0.311 6.44 48 454.5 2086.0
23 6 5 1 30.224 60.447 0.327 5.68 48 30.2 8.1
24 7 3 2 30.224 60.447 0.327 5.68 48 10.0 0.9
25 8 0 0 30.759 61.518 0.332 5.46 6 561.0 337.0
26 7 4 1 31.289 62.579 0.337 5.26 48 73.4 44.4
27 8 2 0 31.815 63.629 0.342 5.07 24 29.2 3.4
28 6 5 3 32.335 64.67 0.347 4.89 48 54.1 22.5
29 2 2 8 32.851 65.702 0.352 4.73 24 119.1 52.6
30 6 6 0 32.851 65.702 0.352 4.73 12 54.6 5.5
31 7 4 3 33.363 66.725 0.357 4.58 48 31.3 7.0
32 8 3 1 33.363 66.725 0.357 4.58 48 14.0 1.4
33 7 5 2 34.375 68.75 0.366 4.3 48 31.1 6.5
34 8 4 0 34.876 69.751 0.371 4.17 24 373.2 455.9
35 8 4 2 35.868 71.736 0.38 3.95 48 273.2 462.2
36 5 5 6 36.36 72.719 0.385 3.84 24 45.8 6.3
37 7 6 1 36.36 72.719 0.385 3.84 48 60.1 21.8
38 9 2 1 36.36 72.719 0.385 3.84 48 25.8 4.0
39 6 6 4 36.849 73.698 0.389 3.75 24 335.5 330.9
40 7 5 4 37.336 74.671 0.394 3.66 48 70.4 28.4
41 8 5 1 37.336 74.671 0.394 3.66 48 69.6 27.8
42 7 6 3 38.303 76.605 0.402 3.5 48 18.1 1.8
43 9 3 2 38.303 76.605 0.402 3.5 48 45.9 11.6
44 4 4 8 38.783 77.566 0.407 3.42 24 101.7 27.7
45 8 5 3 39.262 78.524 0.411 3.35 48 93.7 46.1
46 9 4 1 39.262 78.524 0.411 3.35 48 95.3 47.8
47 8 6 0 39.739 79.478 0.415 3.29 24 7.2 0.1
48 1 1 10 40.214 80.429 0.419 3.23 24 35.3 3.2
49 7 7 2 40.214 80.429 0.419 3.23 24 59.9 9.1
50 8 6 2 40.689 81.378 0.423 3.17 48 19.5 1.9
51 10 2 0 40.689 81.378 0.423 3.17 24 47.6 5.6
52 9 4 3 41.162 82.324 0.427 3.12 48 54.4 14.5
53 7 6 5 42.105 84.21 0.435 3.03 48 58.3 16.2
54 9 5 2 42.105 84.21 0.435 3.03 48 4.8 0.1
55 10 3 1 42.105 84.21 0.435 3.03 48 19.0 1.7
56 8 7 1 43.045 86.09 0.443 2.95 48 10.2 0.5
57 8 6 4 43.514 87.029 0.447 2.92 48 235.9 254.5
58 10 4 0 43.514 87.029 0.447 2.92 24 262.2 157.3
59 3 3 10 43.983 87.966 0.451 2.89 24 35.8 2.9
60 9 6 1 43.983 87.966 0.451 2.89 48 21.6 2.1
61 10 4 2 44.452 88.903 0.455 2.86 48 331.5 492.5
62 8 7 3 44.92 89.84 0.458 2.83 48 52.2 12.1
63 9 5 4 44.92 89.84 0.458 2.83 48 23.5 2.4
X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (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 2 2 0 10.417 20.835 4.25996 438.7 17.5 17.6 5.6
2 4 0 0 14.816 29.632 3.01225 1727.2 68.8 69.0 5.6
3 4 2 0 16.613 33.225 2.69424 2512.0 100.0 100.0 5.6
4 3 3 2 17.449 34.898 2.56886 221.7 8.8 8.8 5.7
5 2 2 4 18.251 36.503 2.45949 1720.3 68.5 68.3 5.7
6 4 3 1 19.025 38.049 2.363 374.7 14.9 14.8 5.7
7 5 2 1 20.497 40.993 2.19984 338.6 13.5 13.4 5.7
8 1 1 6 23.209 46.418 1.95461 568.8 22.6 22.3 5.7
9 6 2 0 23.849 47.697 1.90511 307.0 12.2 12.0 5.7
10 4 4 4 26.29 52.58 1.73912 179.3 7.1 7.0 5.8
11 6 4 0 27.452 54.903 1.6709 743.5 29.6 28.9 5.8
12 3 3 6 28.02 56.04 1.63966 40.4 1.6 1.6 5.8
13 6 4 2 28.581 57.162 1.61012 2086.0 83.0 80.9 5.8
14 8 0 0 30.759 61.518 1.50613 337.0 13.4 13.0 5.8
15 7 4 1 31.289 62.579 1.48313 44.4 1.8 1.7 5.8
16 2 2 8 32.851 65.702 1.41999 58.2 2.3 2.2 5.9
17 8 4 0 34.876 69.751 1.34712 455.9 18.2 17.3 5.9
18 8 4 2 35.868 71.736 1.31465 462.2 18.4 17.5 5.9
19 7 6 1 36.36 72.719 1.29928 32.1 1.3 1.2 6.0
20 6 6 4 36.849 73.698 1.28443 330.9 13.2 12.5 6.0
21 7 5 4 37.336 74.671 1.27008 56.2 2.2 2.1 6.0
22 4 4 8 38.783 77.566 1.22975 27.7 1.1 1.0 6.0
23 9 4 1 39.262 78.524 1.21713 93.9 3.7 3.5 6.0
24 8 6 4 43.514 87.029 1.11872 411.8 16.4 15.1 6.1
25 10 4 2 44.452 88.903 1.09992 492.5 19.6 17.9 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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