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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CALDERITE
2, t-garnet, theoretical, s-garnet
Mn(3)Fe(2)[SiO(4)](3)
Cubic I a3d Z = 8
Ia3d
5 .12 .17
Ref.Str.:
Ottonello G., Borketa M., Sciuto P.F. (1996)
* Amer. Mineral., 81, 429-447
R: Calculated structure. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 11.8288 alpha = 90.0
b = 11.8288 beta = 90.0
c = 11.8288 gamma = 90.0
Unit cell volume (cub. angs.) = 1655.09
Molar volume ( cub.cm/mol.) = 124.62
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 Mn = 1.00
2 0.0 0.0 0.0 0.0 Fe = 1.00
3 0.375 0.0 0.25 0.0 Si = 1.00
4 0.0367 0.0514 0.6571 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 0.0367 0.0514 0.6571
5 1 0.875 0.0 0.75
6 3 0.625 0.0 0.75
7 4 0.9633 0.9486 0.3429
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 0.6986 0.2867 0.4072
18 4 0.4633 0.9486 0.1572
19 4 0.8014 0.7133 0.9072
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 0.8014 0.2133 0.0928
27 4 0.5367 0.0514 0.8428
28 4 0.6986 0.7867 0.5928
29 2 0.0 0.0 0.5
30 4 0.9633 0.0514 0.1572
31 4 0.0367 0.9486 0.8429
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 0.3014 0.2867 0.9072
40 4 0.5367 0.9486 0.6572
41 4 0.1986 0.7133 0.4072
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 0.1986 0.2133 0.5928
47 4 0.4633 0.0514 0.3428
48 4 0.3014 0.7867 0.0928
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 0.4633 0.4486 0.8429
53 1 0.625 0.5 0.75
54 3 0.875 0.5 0.75
55 4 0.5367 0.5514 0.1571
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 0.0367 0.5514 0.3428
60 1 0.875 0.5 0.25
61 3 0.625 0.5 0.25
62 4 0.9633 0.4486 0.6572
63 2 0.5 0.5 0.0
64 4 0.5367 0.4486 0.3428
65 4 0.4633 0.5514 0.6571
66 2 0.0 0.5 0.5
67 4 0.9633 0.5514 0.8428
68 4 0.0367 0.4486 0.1572
69 1 0.0 0.25 0.125
70 3 0.0 0.25 0.375
71 4 0.0514 0.6571 0.0367
72 4 0.6571 0.0367 0.0514
73 1 0.0 0.75 0.875
74 3 0.0 0.75 0.625
75 4 0.9486 0.3429 0.9633
76 4 0.3429 0.9633 0.9486
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 0.2867 0.4072 0.6986
82 4 0.4072 0.6986 0.2867
83 4 0.9486 0.1572 0.4633
84 4 0.1572 0.4633 0.9486
85 4 0.7133 0.9072 0.8014
86 4 0.9072 0.8014 0.7133
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 0.2133 0.0928 0.8014
92 4 0.0928 0.8014 0.2133
93 4 0.0514 0.8428 0.5367
94 4 0.8428 0.5367 0.0514
95 4 0.7867 0.5928 0.6986
96 4 0.5928 0.6986 0.7867
97 4 0.0514 0.1572 0.9633
98 4 0.1572 0.9633 0.0514
99 4 0.9486 0.8429 0.0367
100 4 0.8429 0.0367 0.9486
101 1 0.5 0.25 0.375
102 3 0.5 0.25 0.625
103 4 0.2867 0.9072 0.3014
104 4 0.9072 0.3014 0.2867
105 4 0.9486 0.6572 0.5367
106 4 0.6572 0.5367 0.9486
107 4 0.7133 0.4072 0.1986
108 4 0.4072 0.1986 0.7133
109 1 0.5 0.25 0.875
110 3 0.5 0.25 0.125
111 4 0.2133 0.5928 0.1986
112 4 0.5928 0.1986 0.2133
113 4 0.0514 0.3428 0.4633
114 4 0.3428 0.4633 0.0514
115 4 0.7867 0.0928 0.3014
116 4 0.0928 0.3014 0.7867
117 4 0.4486 0.8429 0.4633
118 4 0.8429 0.4633 0.4486
119 4 0.5514 0.1571 0.5367
120 4 0.1571 0.5367 0.5514
121 4 0.5514 0.3428 0.0367
122 4 0.3428 0.0367 0.5514
123 4 0.4486 0.6572 0.9633
124 4 0.6572 0.9633 0.4486
125 4 0.4486 0.3428 0.5367
126 4 0.3428 0.5367 0.4486
127 4 0.5514 0.6571 0.4633
128 4 0.6571 0.4633 0.5514
129 4 0.5514 0.8428 0.9633
130 4 0.8428 0.9633 0.5514
131 4 0.4486 0.1572 0.0367
132 4 0.1572 0.0367 0.4486
133 2 0.25 0.25 0.75
134 2 0.25 0.75 0.25
135 4 0.3014 0.2133 0.4072
136 4 0.1986 0.7867 0.9072
137 4 0.1986 0.2867 0.0928
138 4 0.3014 0.7133 0.5928
139 2 0.75 0.25 0.25
140 2 0.75 0.75 0.75
141 4 0.6986 0.2133 0.9072
142 4 0.8014 0.7867 0.4072
143 4 0.8014 0.2867 0.5928
144 4 0.6986 0.7133 0.0928
145 4 0.7133 0.0928 0.6986
146 4 0.5928 0.8014 0.2867
147 4 0.2867 0.5928 0.8014
148 4 0.0928 0.6986 0.7133
149 4 0.7867 0.4072 0.8014
150 4 0.9072 0.6986 0.2133
151 4 0.2133 0.9072 0.6986
152 4 0.4072 0.8014 0.7867
153 4 0.7133 0.5928 0.3014
154 4 0.0928 0.1986 0.2867
155 4 0.2867 0.0928 0.1986
156 4 0.5928 0.3014 0.7133
157 4 0.7867 0.9072 0.1986
158 4 0.4072 0.3014 0.2133
159 4 0.2133 0.4072 0.3014
160 4 0.9072 0.1986 0.7867
X-ray density (g/cm cub.) = 4.44
MU (1/cm) = 137.816 Mass attenuation coefficient (cm**2/g) = 31.074
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Mn 2.724 8
2.288 4
2.288 4
2.4194 4
2.4194 4
2.288 4
2.4194 4
2.4194 4
2.288 4
2 Fe 2.592 6
2.0033 4
2.0033 4
2.0033 4
2.0033 4
2.0033 4
2.0033 4
3 Si 2.1 4
1.6328 4
1.6328 4
1.6328 4
1.6328 4
4 O 3.264 9
2.5104 4
2.8133 4
2.8125 4
2.741 4
2.8536 4
2.8125 4
2.8536 4
2.741 4
2.7807 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 10.674 21.348 0.104 55.39 24 50.4 123.1
2 2 2 0 12.35 24.699 0.12 40.85 12 110.6 218.7
3 3 2 1 16.435 32.871 0.158 22.21 48 48.6 92.0
4 4 0 0 17.606 35.212 0.169 19.12 6 618.3 1601.2
5 4 2 0 19.765 39.531 0.189 14.82 24 440.8 2522.7
6 3 3 2 20.774 41.547 0.198 13.26 24 90.8 95.7
7 2 2 4 21.743 43.486 0.207 11.97 24 405.9 1728.6
8 4 3 1 22.679 45.359 0.216 10.89 48 119.3 271.4
9 5 2 1 24.467 48.934 0.232 9.17 48 161.0 416.3
10 4 4 0 25.325 50.65 0.239 8.48 12 15.4 0.9
11 1 1 6 27.784 55.567 0.261 6.87 24 215.8 280.1
12 5 3 2 27.784 55.567 0.261 6.87 48 160.9 311.5
13 6 2 0 28.571 57.142 0.267 6.44 24 188.9 201.5
14 5 4 1 29.344 58.688 0.274 6.07 48 24.0 6.1
15 6 3 1 30.855 61.709 0.287 5.42 48 32.9 10.3
16 4 4 4 31.594 63.187 0.293 5.15 8 358.7 193.5
17 5 4 3 32.323 64.646 0.299 4.9 48 24.8 5.3
18 6 4 0 33.044 66.088 0.305 4.67 24 442.5 801.4
19 3 3 6 33.757 67.514 0.311 4.47 24 92.4 33.4
20 5 5 2 33.757 67.514 0.311 4.47 24 88.2 30.4
21 7 2 1 33.757 67.514 0.311 4.47 48 59.0 27.2
22 6 4 2 34.463 68.925 0.316 4.28 48 500.5 1877.9
23 6 5 1 36.542 73.084 0.333 3.81 48 53.4 19.0
24 7 3 2 36.542 73.084 0.333 3.81 48 14.7 1.4
25 8 0 0 37.224 74.449 0.338 3.68 6 654.3 344.9
26 7 4 1 37.902 75.805 0.343 3.56 48 71.9 32.3
27 8 2 0 38.576 77.152 0.349 3.45 24 42.8 5.6
28 6 5 3 39.247 78.493 0.354 3.35 48 22.1 2.9
29 2 2 8 39.914 79.827 0.359 3.27 24 104.1 31.0
30 6 6 0 39.914 79.827 0.359 3.27 12 41.2 2.4
31 7 4 3 40.578 81.156 0.364 3.19 48 33.7 6.3
32 8 3 1 40.578 81.156 0.364 3.19 48 19.3 2.1
33 7 5 2 41.9 83.8 0.373 3.05 48 1.8 0.0
34 8 4 0 42.558 85.117 0.378 2.99 24 406.4 432.7
35 8 4 2 43.871 87.743 0.387 2.89 48 321.1 522.7
36 5 5 6 44.527 89.054 0.392 2.85 24 84.4 17.8
37 7 6 1 44.527 89.054 0.392 2.85 48 35.1 6.1
38 9 2 1 44.527 89.054 0.392 2.85 48 49.6 12.3
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 10.674 21.348 4.82909 123.1 4.9 5.0 5.6
2 2 2 0 12.35 24.699 4.18211 218.7 8.7 8.8 5.6
3 3 2 1 16.435 32.871 3.16138 92.0 3.6 3.7 5.6
4 4 0 0 17.606 35.212 2.9572 1601.2 63.5 63.7 5.7
5 4 2 0 19.765 39.531 2.645 2522.7 100.0 100.0 5.7
6 3 3 2 20.774 41.547 2.52191 95.7 3.8 3.8 5.7
7 2 2 4 21.743 43.486 2.41454 1728.6 68.5 68.2 5.7
8 4 3 1 22.679 45.359 2.31982 271.4 10.8 10.7 5.7
9 5 2 1 24.467 48.934 2.15963 416.3 16.5 16.3 5.7
10 5 3 2 27.784 55.567 1.91888 591.7 23.5 23.0 5.8
11 6 2 0 28.571 57.142 1.8703 201.5 8.0 7.8 5.8
12 4 4 4 31.594 63.187 1.70734 193.5 7.7 7.4 5.9
13 6 4 0 33.044 66.088 1.64036 801.4 31.8 30.7 5.9
14 3 3 6 33.757 67.514 1.6097 91.1 3.6 3.5 5.9
15 6 4 2 34.463 68.925 1.58069 1877.9 74.4 71.6 5.9
16 8 0 0 37.224 74.449 1.4786 344.9 13.7 13.0 6.0
17 7 4 1 37.902 75.805 1.45602 32.3 1.3 1.2 6.0
18 2 2 8 39.914 79.827 1.39404 33.4 1.3 1.2 6.0
19 8 4 0 42.558 85.117 1.3225 432.7 17.2 15.9 6.1
20 8 4 2 43.871 87.743 1.29063 522.7 20.7 19.1 6.2
21 5 5 6 44.527 89.054 1.27553 36.3 1.4 1.3 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)
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