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
22, t-garnet, s-garnet
Ca(3)(Fe,Al,Ti)(2)Si(3)O(12)
Cubic I a3d Z = 8
Ia3d
19 .7 .18
Ref.Str.:
Armbruster T., Birrer J., Libowitzky E., Beran A. (2009)
* Eur. J. Mineral., 10, 907-921
L: $Ca2.919 Mn0.012 Na0.003 Mg0.048 Fe1.412 Al0.278 Ti0.328 Si3 O12$
R: Locality - Zermatt, Valais, Switzerland. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 12.06 alpha = 90.0
b = 12.06 beta = 90.0
c = 12.06 gamma = 90.0
Unit cell volume (cub. angs.) = 1754.05
Molar volume ( cub.cm/mol.) = 132.07
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.25 0.125 0.0 Ca = 0.97, Mg = 0.02, Fe = 0.01
2 0.0 0.0 0.0 0.0 Fe = 0.7 , Al = 0.14, Ti = 0.16
3 0.375 0.0 0.25 0.0 Si = 1.00
4 0.0382 0.4521 0.1537 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.25 0.125
2 2 0.0 0.0 0.0
3 3 0.375 0.0 0.25
4 4 0.0382 0.4521 0.1537
5 1 0.0 0.75 0.875
6 3 0.625 0.0 0.75
7 4 0.9618 0.5479 0.8463
8 1 0.5 0.25 0.875
9 1 0.5 0.75 0.625
10 1 0.0 0.75 0.375
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 0.2979 0.2882 0.9037
18 4 0.4618 0.5479 0.6537
19 4 0.2021 0.7118 0.4037
20 1 0.0 0.25 0.625
21 1 0.5 0.25 0.375
22 1 0.5 0.75 0.125
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 0.2021 0.2118 0.5963
27 4 0.5382 0.4521 0.3463
28 4 0.2979 0.7882 0.0963
29 2 0.0 0.0 0.5
30 4 0.9618 0.4521 0.6537
31 4 0.0382 0.5479 0.3463
32 2 0.25 0.25 0.25
33 2 0.5 0.0 0.0
34 2 0.25 0.75 0.75
35 3 0.25 0.625 0.5
36 3 0.25 0.375 0.0
37 4 0.7021 0.2882 0.4037
38 4 0.5382 0.5479 0.1537
39 4 0.7979 0.7118 0.9037
40 3 0.25 0.875 0.0
41 3 0.25 0.125 0.5
42 4 0.7979 0.2118 0.0963
43 4 0.4618 0.4521 0.8463
44 4 0.7021 0.7882 0.5963
45 2 0.5 0.5 0.5
46 3 0.125 0.5 0.25
47 4 0.4618 0.0479 0.3463
48 3 0.875 0.5 0.75
49 4 0.5382 0.9521 0.6537
50 2 0.0 0.5 0.0
51 3 0.375 0.5 0.75
52 4 0.0382 0.9521 0.8463
53 3 0.625 0.5 0.25
54 4 0.9618 0.0479 0.1537
55 2 0.5 0.5 0.0
56 4 0.5382 0.0479 0.8463
57 4 0.4618 0.9521 0.1537
58 2 0.0 0.5 0.5
59 4 0.9618 0.9521 0.3463
60 4 0.0382 0.0479 0.6537
61 1 0.25 0.125 0.0
62 1 0.125 0.0 0.25
63 3 0.0 0.25 0.375
64 4 0.4521 0.1537 0.0382
65 4 0.1537 0.0382 0.4521
66 1 0.75 0.875 0.0
67 1 0.875 0.0 0.75
68 3 0.0 0.75 0.625
69 4 0.5479 0.8463 0.9618
70 4 0.8463 0.9618 0.5479
71 1 0.25 0.875 0.5
72 1 0.875 0.5 0.25
73 1 0.75 0.625 0.5
74 1 0.625 0.5 0.75
75 1 0.75 0.375 0.0
76 1 0.375 0.0 0.75
77 3 0.0 0.75 0.125
78 3 0.5 0.75 0.375
79 4 0.2882 0.9037 0.2979
80 4 0.9037 0.2979 0.2882
81 4 0.5479 0.6537 0.4618
82 4 0.6537 0.4618 0.5479
83 4 0.7118 0.4037 0.2021
84 4 0.4037 0.2021 0.7118
85 1 0.25 0.625 0.0
86 1 0.625 0.0 0.25
87 1 0.25 0.375 0.5
88 1 0.375 0.5 0.25
89 1 0.75 0.125 0.5
90 1 0.125 0.5 0.75
91 3 0.5 0.75 0.875
92 3 0.0 0.25 0.875
93 4 0.2118 0.5963 0.2021
94 4 0.5963 0.2021 0.2118
95 4 0.4521 0.3463 0.5382
96 4 0.3463 0.5382 0.4521
97 4 0.7882 0.0963 0.2979
98 4 0.0963 0.2979 0.7882
99 4 0.4521 0.6537 0.9618
100 4 0.6537 0.9618 0.4521
101 4 0.5479 0.3463 0.0382
102 4 0.3463 0.0382 0.5479
103 3 0.5 0.25 0.625
104 4 0.2882 0.4037 0.7021
105 4 0.4037 0.7021 0.2882
106 4 0.5479 0.1537 0.5382
107 4 0.1537 0.5382 0.5479
108 4 0.7118 0.9037 0.7979
109 4 0.9037 0.7979 0.7118
110 3 0.5 0.25 0.125
111 4 0.2118 0.0963 0.7979
112 4 0.0963 0.7979 0.2118
113 4 0.4521 0.8463 0.4618
114 4 0.8463 0.4618 0.4521
115 4 0.7882 0.5963 0.7021
116 4 0.5963 0.7021 0.7882
117 4 0.0479 0.3463 0.4618
118 4 0.3463 0.4618 0.0479
119 4 0.9521 0.6537 0.5382
120 4 0.6537 0.5382 0.9521
121 4 0.9521 0.8463 0.0382
122 4 0.8463 0.0382 0.9521
123 4 0.0479 0.1537 0.9618
124 4 0.1537 0.9618 0.0479
125 4 0.0479 0.8463 0.5382
126 4 0.8463 0.5382 0.0479
127 4 0.9521 0.1537 0.4618
128 4 0.1537 0.4618 0.9521
129 4 0.9521 0.3463 0.9618
130 4 0.3463 0.9618 0.9521
131 4 0.0479 0.6537 0.0382
132 4 0.6537 0.0382 0.0479
133 2 0.25 0.25 0.75
134 2 0.25 0.75 0.25
135 4 0.7021 0.2118 0.9037
136 4 0.7979 0.7882 0.4037
137 4 0.7979 0.2882 0.5963
138 4 0.7021 0.7118 0.0963
139 2 0.75 0.25 0.25
140 2 0.75 0.75 0.75
141 4 0.2979 0.2118 0.4037
142 4 0.2021 0.7882 0.9037
143 4 0.2021 0.2882 0.0963
144 4 0.2979 0.7118 0.5963
145 4 0.7118 0.5963 0.2979
146 4 0.0963 0.2021 0.2882
147 4 0.2882 0.0963 0.2021
148 4 0.5963 0.2979 0.7118
149 4 0.7882 0.9037 0.2021
150 4 0.4037 0.2979 0.2118
151 4 0.2118 0.4037 0.2979
152 4 0.9037 0.2021 0.7882
153 4 0.7118 0.0963 0.7021
154 4 0.5963 0.7979 0.2882
155 4 0.2882 0.5963 0.7979
156 4 0.0963 0.7021 0.7118
157 4 0.7882 0.4037 0.7979
158 4 0.9037 0.7021 0.2118
159 4 0.2118 0.9037 0.7021
160 4 0.4037 0.7979 0.7882
X-ray density (g/cm cub.) = 3.77
MU (1/cm) = 373.899 Mass attenuation coefficient (cm**2/g) = 99.305
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca ,Mg ,Fe 2.88 8
2.5052 4
2.5052 4
2.5052 4
2.3571 4
2.3571 4
2.3571 4
2.5052 4
2.3571 4
2 Fe ,Al ,Ti 2.592 6
1.9957 4
1.9957 4
1.9957 4
1.9957 4
1.9957 4
1.9957 4
3 Si 2.1 4
1.6662 4
1.6662 4
1.6662 4
1.6662 4
4 O 3.264 9
2.593 4
2.9537 4
2.7827 4
2.8402 4
2.8043 4
2.8402 4
2.8043 4
2.8805 4
2.7827 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 10.467 20.934 0.102 57.69 24 1.8 0.1
2 2 2 0 12.109 24.219 0.117 42.57 12 131.8 288.3
3 3 2 1 16.112 32.223 0.155 23.19 48 9.5 3.2
4 4 0 0 17.258 34.515 0.166 19.98 6 544.7 1155.7
5 4 2 0 19.371 38.742 0.185 15.5 24 377.2 1719.5
6 3 3 2 20.357 40.715 0.194 13.88 24 117.3 149.0
7 2 2 4 21.306 42.612 0.203 12.53 24 327.3 1047.3
8 4 3 1 22.221 44.442 0.211 11.4 48 121.0 260.4
9 5 2 1 23.968 47.937 0.227 9.61 48 126.1 238.3
10 4 4 0 24.806 49.613 0.235 8.89 12 9.8 0.3
11 1 1 6 27.207 54.413 0.256 7.2 24 190.1 203.0
12 5 3 2 27.207 54.413 0.256 7.2 48 129.1 187.3
13 6 2 0 27.974 55.949 0.262 6.76 24 192.8 195.9
14 5 4 1 28.729 57.457 0.269 6.36 48 15.6 2.4
15 6 3 1 30.201 60.401 0.281 5.69 48 9.7 0.8
16 4 4 4 30.92 61.841 0.287 5.4 8 307.9 133.0
17 5 4 3 31.631 63.262 0.293 5.13 48 38.8 12.1
18 6 4 0 32.332 64.665 0.299 4.9 24 361.3 498.3
19 3 3 6 33.026 66.052 0.305 4.68 24 52.8 10.2
20 5 5 2 33.026 66.052 0.305 4.68 24 66.8 16.3
21 7 2 1 33.026 66.052 0.305 4.68 48 13.3 1.3
22 6 4 2 33.712 67.424 0.31 4.48 48 441.8 1363.3
23 6 5 1 35.732 71.464 0.326 3.98 48 34.9 7.5
24 7 3 2 35.732 71.464 0.326 3.98 48 14.7 1.3
25 8 0 0 36.394 72.789 0.332 3.84 6 564.4 238.4
26 7 4 1 37.052 74.104 0.337 3.71 48 74.0 31.7
27 8 2 0 37.705 75.411 0.342 3.59 24 29.9 2.5
28 6 5 3 38.355 76.71 0.347 3.49 48 53.5 15.6
29 2 2 8 39.001 78.002 0.352 3.39 24 118.1 36.9
30 6 6 0 39.001 78.002 0.352 3.39 12 57.7 4.4
31 7 4 3 39.644 79.288 0.357 3.3 48 34.3 6.1
32 8 3 1 39.644 79.288 0.357 3.3 48 10.1 0.5
33 7 5 2 40.922 81.844 0.366 3.15 48 32.2 5.1
34 8 4 0 41.558 83.115 0.371 3.08 24 370.3 329.5
35 8 4 2 42.825 85.649 0.38 2.97 48 268.4 333.4
36 5 5 6 43.456 86.913 0.384 2.92 24 41.5 3.9
37 7 6 1 43.456 86.913 0.384 2.92 48 60.2 16.5
38 9 2 1 43.456 86.913 0.384 2.92 48 26.1 3.1
39 6 6 4 44.087 88.174 0.389 2.88 24 333.8 250.3
40 7 5 4 44.718 89.435 0.393 2.84 48 71.3 22.5
41 8 5 1 44.718 89.435 0.393 2.84 48 71.6 22.8
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 2 2 0 12.109 24.219 4.26385 288.3 16.8 17.0 5.6
2 4 0 0 17.258 34.515 3.015 1155.7 67.2 67.5 5.7
3 4 2 0 19.371 38.742 2.6967 1719.5 100.0 100.0 5.7
4 3 3 2 20.357 40.715 2.5712 149.0 8.7 8.6 5.7
5 2 2 4 21.306 42.612 2.46174 1047.3 60.9 60.7 5.7
6 4 3 1 22.221 44.442 2.36516 260.4 15.1 15.1 5.7
7 5 2 1 23.968 47.937 2.20184 238.3 13.9 13.7 5.7
8 1 1 6 27.207 54.413 1.95639 390.3 22.7 22.3 5.8
9 6 2 0 27.974 55.949 1.90685 195.9 11.4 11.2 5.8
10 4 4 4 30.92 61.841 1.74071 133.0 7.7 7.5 5.8
11 6 4 0 32.332 64.665 1.67242 498.3 29.0 28.0 5.9
12 5 5 2 33.026 66.052 1.64116 27.8 1.6 1.6 5.9
13 6 4 2 33.712 67.424 1.61159 1363.3 79.3 76.4 5.9
14 8 0 0 36.394 72.789 1.5075 238.4 13.9 13.2 6.0
15 7 4 1 37.052 74.104 1.48448 31.7 1.8 1.8 6.0
16 2 2 8 39.001 78.002 1.42128 41.3 2.4 2.3 6.0
17 8 4 0 41.558 83.115 1.34835 329.5 19.2 17.9 6.1
18 8 4 2 42.825 85.649 1.31585 333.4 19.4 18.0 6.1
19 7 6 1 43.456 86.913 1.30046 23.5 1.4 1.3 6.1
20 6 6 4 44.087 88.174 1.2856 250.3 14.6 13.4 6.2
21 8 5 1 44.718 89.435 1.27124 45.3 2.6 2.4 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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