Institute of Experimental Mineralogy
Russian Academy of Sciences
-------------------------------------------------
142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
***
*** W W W - X R A Y P O L ***
***********************
ANDRADITE
8, t-garnet, OH, f-hydrogarnet
[Ca(2.78)(Mg,Mn,Fe)(0.22)][Fe(1.24)(Al,Ti)(0.76)][Si(2.85)Fe(0.08)](O,OH)(12)
Cubic I a3d Z = 8
Ia3d
11 .7 .1903
Ref.Str.:
F. Scordari et al. (1999)
* Eur. J. Mineral., 11, 855-869
Reserv:
From Mt. Vulture, Italy. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 12.014 alpha = 90.0
b = 12.014 beta = 90.0
c = 12.014 gamma = 90.0
Unit cell volume (cub. angs.) = 1734.06
Molar volume ( cub.cm/mol.) = 130.56
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 0.0 Si = 0.95, Fe = 0.02, Ti = 0.02
2 0.0 0.0 0.0 0.0 Fe = 0.62, Al = 0.28, Ti = 0.1
3 0.125 0.0 0.25 0.0 Ca = 0.93, Mg = 0.04, Fe = 0.03
4 0.0388 0.0477 0.6541 0.0 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 0.0388 0.0477 0.6541
5 1 0.625 0.0 0.75
6 3 0.875 0.0 0.75
7 4 0.9612 0.9523 0.3459
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 0.7023 0.2888 0.4041
18 4 0.4612 0.9523 0.1541
19 4 0.7977 0.7112 0.9041
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 0.7977 0.2112 0.0959
27 4 0.5388 0.0477 0.8459
28 4 0.7023 0.7888 0.5959
29 2 0.0 0.0 0.5
30 4 0.9612 0.0477 0.1541
31 4 0.0388 0.9523 0.8459
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 0.2977 0.2888 0.9041
40 4 0.5388 0.9523 0.6541
41 4 0.2023 0.7112 0.4041
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 0.2023 0.2112 0.5959
47 4 0.4612 0.0477 0.3459
48 4 0.2977 0.7888 0.0959
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 0.4612 0.4523 0.8459
53 1 0.875 0.5 0.75
54 3 0.625 0.5 0.75
55 4 0.5388 0.5477 0.1541
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 0.0388 0.5477 0.3459
60 1 0.625 0.5 0.25
61 3 0.875 0.5 0.25
62 4 0.9612 0.4523 0.6541
63 2 0.5 0.5 0.0
64 4 0.5388 0.4523 0.3459
65 4 0.4612 0.5477 0.6541
66 2 0.0 0.5 0.5
67 4 0.9612 0.5477 0.8459
68 4 0.0388 0.4523 0.1541
69 1 0.0 0.25 0.375
70 3 0.0 0.25 0.125
71 4 0.0477 0.6541 0.0388
72 4 0.6541 0.0388 0.0477
73 1 0.0 0.75 0.625
74 3 0.0 0.75 0.875
75 4 0.9523 0.3459 0.9612
76 4 0.3459 0.9612 0.9523
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 0.2888 0.4041 0.7023
82 4 0.4041 0.7023 0.2888
83 4 0.9523 0.1541 0.4612
84 4 0.1541 0.4612 0.9523
85 4 0.7112 0.9041 0.7977
86 4 0.9041 0.7977 0.7112
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 0.2112 0.0959 0.7977
92 4 0.0959 0.7977 0.2112
93 4 0.0477 0.8459 0.5388
94 4 0.8459 0.5388 0.0477
95 4 0.7888 0.5959 0.7023
96 4 0.5959 0.7023 0.7888
97 4 0.0477 0.1541 0.9612
98 4 0.1541 0.9612 0.0477
99 4 0.9523 0.8459 0.0388
100 4 0.8459 0.0388 0.9523
101 1 0.5 0.25 0.625
102 3 0.5 0.25 0.375
103 4 0.2888 0.9041 0.2977
104 4 0.9041 0.2977 0.2888
105 4 0.9523 0.6541 0.5388
106 4 0.6541 0.5388 0.9523
107 4 0.7112 0.4041 0.2023
108 4 0.4041 0.2023 0.7112
109 1 0.5 0.25 0.125
110 3 0.5 0.25 0.875
111 4 0.2112 0.5959 0.2023
112 4 0.5959 0.2023 0.2112
113 4 0.0477 0.3459 0.4612
114 4 0.3459 0.4612 0.0477
115 4 0.7888 0.0959 0.2977
116 4 0.0959 0.2977 0.7888
117 4 0.4523 0.8459 0.4612
118 4 0.8459 0.4612 0.4523
119 4 0.5477 0.1541 0.5388
120 4 0.1541 0.5388 0.5477
121 4 0.5477 0.3459 0.0388
122 4 0.3459 0.0388 0.5477
123 4 0.4523 0.6541 0.9612
124 4 0.6541 0.9612 0.4523
125 4 0.4523 0.3459 0.5388
126 4 0.3459 0.5388 0.4523
127 4 0.5477 0.6541 0.4612
128 4 0.6541 0.4612 0.5477
129 4 0.5477 0.8459 0.9612
130 4 0.8459 0.9612 0.5477
131 4 0.4523 0.1541 0.0388
132 4 0.1541 0.0388 0.4523
133 2 0.25 0.25 0.75
134 2 0.25 0.75 0.25
135 4 0.2977 0.2112 0.4041
136 4 0.2023 0.7888 0.9041
137 4 0.2023 0.2888 0.0959
138 4 0.2977 0.7112 0.5959
139 2 0.75 0.25 0.25
140 2 0.75 0.75 0.75
141 4 0.7023 0.2112 0.9041
142 4 0.7977 0.7888 0.4041
143 4 0.7977 0.2888 0.5959
144 4 0.7023 0.7112 0.0959
145 4 0.7112 0.0959 0.7023
146 4 0.5959 0.7977 0.2888
147 4 0.2888 0.5959 0.7977
148 4 0.0959 0.7023 0.7112
149 4 0.7888 0.4041 0.7977
150 4 0.9041 0.7023 0.2112
151 4 0.2112 0.9041 0.7023
152 4 0.4041 0.7977 0.7888
153 4 0.7112 0.5959 0.2977
154 4 0.0959 0.2023 0.2888
155 4 0.2888 0.0959 0.2023
156 4 0.5959 0.2977 0.7112
157 4 0.7888 0.9041 0.2023
158 4 0.4041 0.2977 0.2112
159 4 0.2112 0.4041 0.2977
160 4 0.9041 0.2023 0.7888
X-ray density (g/cm cub.) = 3.77
MU (1/cm) = 362.216 Mass attenuation coefficient (cm**2/g) = 96.139
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Si ,Fe ,Ti 2.592 4
1.6524 4
1.6524 4
1.6524 4
1.6524 4
2 Fe ,Al ,Ti 2.592 6
1.993 4
1.993 4
1.993 4
1.993 4
1.993 4
1.993 4
3 Ca ,Mg ,Fe 2.88 8
2.3513 4
2.3513 4
2.4986 4
2.4986 4
2.3513 4
2.4986 4
2.4986 4
2.3513 4
4 O 3.264 9
2.5748 4
2.8641 4
2.8424 4
2.7582 4
2.7945 4
2.8424 4
2.7945 4
2.7582 4
2.9467 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 10.508 21.015 0.102 57.23 24 2.3 0.2
2 2 2 0 12.156 24.313 0.118 42.23 12 105.0 185.7
3 3 2 1 16.175 32.35 0.156 22.99 48 7.0 1.8
4 4 0 0 17.326 34.652 0.166 19.8 6 523.4 1082.5
5 4 2 0 19.448 38.897 0.186 15.36 24 381.1 1780.5
6 3 3 2 20.439 40.878 0.195 13.75 24 118.8 154.9
7 2 2 4 21.391 42.783 0.204 12.42 24 309.3 948.6
8 4 3 1 22.311 44.621 0.212 11.3 48 121.2 264.8
9 5 2 1 24.066 48.132 0.228 9.52 48 123.3 231.1
10 4 4 0 24.908 49.816 0.235 8.8 12 9.2 0.3
11 1 1 6 27.319 54.639 0.257 7.13 24 187.9 201.0
12 5 3 2 27.319 54.639 0.257 7.13 48 128.2 187.1
13 6 2 0 28.091 56.182 0.263 6.7 24 172.9 159.8
14 5 4 1 28.849 57.698 0.27 6.3 48 15.4 2.4
15 6 3 1 30.328 60.657 0.282 5.63 48 10.8 1.1
16 4 4 4 31.052 62.104 0.288 5.35 8 327.2 152.3
17 5 4 3 31.766 63.532 0.294 5.09 48 39.4 12.6
18 6 4 0 32.471 64.943 0.3 4.85 24 360.5 503.2
19 3 3 6 33.169 66.337 0.306 4.63 24 53.8 10.7
20 5 5 2 33.169 66.337 0.306 4.63 24 62.5 14.4
21 7 2 1 33.169 66.337 0.306 4.63 48 11.8 1.0
22 6 4 2 33.859 67.717 0.311 4.44 48 426.7 1289.6
23 6 5 1 35.89 71.78 0.328 3.94 48 32.8 6.8
24 7 3 2 35.89 71.78 0.328 3.94 48 14.2 1.3
25 8 0 0 36.556 73.113 0.333 3.81 6 547.5 227.6
26 7 4 1 37.218 74.436 0.338 3.68 48 74.4 32.5
27 8 2 0 37.875 75.75 0.343 3.56 24 27.7 2.2
28 6 5 3 38.529 77.057 0.348 3.46 48 55.8 17.2
29 2 2 8 39.179 78.357 0.353 3.36 24 101.7 27.8
30 6 6 0 39.179 78.357 0.353 3.36 12 40.7 2.2
31 7 4 3 39.826 79.652 0.358 3.28 48 33.0 5.7
32 8 3 1 39.826 79.652 0.358 3.28 48 10.5 0.6
33 7 5 2 41.112 82.225 0.368 3.13 48 33.4 5.6
34 8 4 0 41.752 83.505 0.372 3.06 24 356.4 310.4
35 8 4 2 43.028 86.057 0.381 2.95 48 271.0 346.0
36 5 5 6 43.665 87.329 0.386 2.91 24 39.7 3.7
37 7 6 1 43.665 87.329 0.386 2.91 48 61.2 17.3
38 9 2 1 43.665 87.329 0.386 2.91 48 25.5 3.0
39 6 6 4 44.3 88.6 0.39 2.87 24 320.2 234.5
40 7 5 4 44.935 89.871 0.395 2.83 48 70.3 22.3
41 8 5 1 44.935 89.871 0.395 2.83 48 71.1 22.9
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 12.156 24.313 4.24759 185.7 10.4 10.6 5.6
2 4 0 0 17.326 34.652 3.0035 1082.5 60.8 61.0 5.7
3 4 2 0 19.448 38.897 2.68641 1780.5 100.0 100.0 5.7
4 3 3 2 20.439 40.878 2.56139 154.9 8.7 8.7 5.7
5 2 2 4 21.391 42.783 2.45235 948.6 53.3 53.1 5.7
6 4 3 1 22.311 44.621 2.35614 264.8 14.9 14.8 5.7
7 5 2 1 24.066 48.132 2.19345 231.1 13.0 12.9 5.7
8 1 1 6 27.319 54.639 1.94893 388.1 21.8 21.4 5.8
9 6 2 0 28.091 56.182 1.89958 159.8 9.0 8.8 5.8
10 4 4 4 31.052 62.104 1.73407 152.3 8.6 8.3 5.8
11 6 4 0 32.471 64.943 1.66604 503.2 28.3 27.3 5.9
12 5 5 2 33.169 66.337 1.6349 26.2 1.5 1.4 5.9
13 6 4 2 33.859 67.717 1.60544 1289.6 72.4 69.7 5.9
14 8 0 0 36.556 73.113 1.50175 227.6 12.8 12.2 6.0
15 7 4 1 37.218 74.436 1.47882 32.5 1.8 1.7 6.0
16 2 2 8 39.179 78.357 1.41586 30.0 1.7 1.6 6.0
17 8 4 0 41.752 83.505 1.34321 310.4 17.4 16.3 6.1
18 8 4 2 43.028 86.057 1.31083 346.0 19.4 18.0 6.1
19 7 6 1 43.665 87.329 1.2955 24.0 1.3 1.2 6.2
20 6 6 4 44.3 88.6 1.2807 234.5 13.2 12.1 6.2
21 8 5 1 44.935 89.871 1.26639 45.2 2.5 2.3 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)
|