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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ERINGAITE
2, t-garnet, syn, s-garnet
Ca(3)(Sc,Fe)(2)Si(3)O(12)
Cubic I a3d Z = 8
Ia3d
14 .8 .18
Ref.Str.:
S. Quartieri , R. Oberti, M.C.Dalconi, M. Boiocchi, O. Safonova,
A.B. Woodland (2006) * Amer. Mineral., 91, 1240-1248
L: $Ca3 Sc1.74 Fe0.26 Si3 O12$
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 12.2273 alpha = 90.0
b = 12.2273 beta = 90.0
c = 12.2273 gamma = 90.0
Unit cell volume (cub. angs.) = 1828.07
Molar volume ( cub.cm/mol.) = 137.64
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 Ca = 1.00
2 0.0 0.0 0.0 0.0 Sc = 0.87, Fe = 0.13
3 0.375 0.0 0.25 0.0 Si = 1.00
4 0.04 0.0501 0.6581 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 0.04 0.0501 0.6581
5 1 0.875 0.0 0.75
6 3 0.625 0.0 0.75
7 4 0.96 0.9499 0.3419
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 0.6999 0.29 0.4081
18 4 0.46 0.9499 0.1581
19 4 0.8001 0.71 0.9081
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 0.8001 0.21 0.0919
27 4 0.54 0.0501 0.8419
28 4 0.6999 0.79 0.5919
29 2 0.0 0.0 0.5
30 4 0.96 0.0501 0.1581
31 4 0.04 0.9499 0.8419
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 0.3001 0.29 0.9081
40 4 0.54 0.9499 0.6581
41 4 0.1999 0.71 0.4081
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 0.1999 0.21 0.5919
47 4 0.46 0.0501 0.3419
48 4 0.3001 0.79 0.0919
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 0.46 0.4499 0.8419
53 1 0.625 0.5 0.75
54 3 0.875 0.5 0.75
55 4 0.54 0.5501 0.1581
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 0.04 0.5501 0.3419
60 1 0.875 0.5 0.25
61 3 0.625 0.5 0.25
62 4 0.96 0.4499 0.6581
63 2 0.5 0.5 0.0
64 4 0.54 0.4499 0.3419
65 4 0.46 0.5501 0.6581
66 2 0.0 0.5 0.5
67 4 0.96 0.5501 0.8419
68 4 0.04 0.4499 0.1581
69 1 0.0 0.25 0.125
70 3 0.0 0.25 0.375
71 4 0.0501 0.6581 0.04
72 4 0.6581 0.04 0.0501
73 1 0.0 0.75 0.875
74 3 0.0 0.75 0.625
75 4 0.9499 0.3419 0.96
76 4 0.3419 0.96 0.9499
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 0.29 0.4081 0.6999
82 4 0.4081 0.6999 0.29
83 4 0.9499 0.1581 0.46
84 4 0.1581 0.46 0.9499
85 4 0.71 0.9081 0.8001
86 4 0.9081 0.8001 0.71
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 0.21 0.0919 0.8001
92 4 0.0919 0.8001 0.21
93 4 0.0501 0.8419 0.54
94 4 0.8419 0.54 0.0501
95 4 0.79 0.5919 0.6999
96 4 0.5919 0.6999 0.79
97 4 0.0501 0.1581 0.96
98 4 0.1581 0.96 0.0501
99 4 0.9499 0.8419 0.04
100 4 0.8419 0.04 0.9499
101 1 0.5 0.25 0.375
102 3 0.5 0.25 0.625
103 4 0.29 0.9081 0.3001
104 4 0.9081 0.3001 0.29
105 4 0.9499 0.6581 0.54
106 4 0.6581 0.54 0.9499
107 4 0.71 0.4081 0.1999
108 4 0.4081 0.1999 0.71
109 1 0.5 0.25 0.875
110 3 0.5 0.25 0.125
111 4 0.21 0.5919 0.1999
112 4 0.5919 0.1999 0.21
113 4 0.0501 0.3419 0.46
114 4 0.3419 0.46 0.0501
115 4 0.79 0.0919 0.3001
116 4 0.0919 0.3001 0.79
117 4 0.4499 0.8419 0.46
118 4 0.8419 0.46 0.4499
119 4 0.5501 0.1581 0.54
120 4 0.1581 0.54 0.5501
121 4 0.5501 0.3419 0.04
122 4 0.3419 0.04 0.5501
123 4 0.4499 0.6581 0.96
124 4 0.6581 0.96 0.4499
125 4 0.4499 0.3419 0.54
126 4 0.3419 0.54 0.4499
127 4 0.5501 0.6581 0.46
128 4 0.6581 0.46 0.5501
129 4 0.5501 0.8419 0.96
130 4 0.8419 0.96 0.5501
131 4 0.4499 0.1581 0.04
132 4 0.1581 0.04 0.4499
133 2 0.25 0.25 0.75
134 2 0.25 0.75 0.25
135 4 0.3001 0.21 0.4081
136 4 0.1999 0.79 0.9081
137 4 0.1999 0.29 0.0919
138 4 0.3001 0.71 0.5919
139 2 0.75 0.25 0.25
140 2 0.75 0.75 0.75
141 4 0.6999 0.21 0.9081
142 4 0.8001 0.79 0.4081
143 4 0.8001 0.29 0.5919
144 4 0.6999 0.71 0.0919
145 4 0.71 0.0919 0.6999
146 4 0.5919 0.8001 0.29
147 4 0.29 0.5919 0.8001
148 4 0.0919 0.6999 0.71
149 4 0.79 0.4081 0.8001
150 4 0.9081 0.6999 0.21
151 4 0.21 0.9081 0.6999
152 4 0.4081 0.8001 0.79
153 4 0.71 0.5919 0.3001
154 4 0.0919 0.1999 0.29
155 4 0.29 0.0919 0.1999
156 4 0.5919 0.3001 0.71
157 4 0.79 0.9081 0.1999
158 4 0.4081 0.3001 0.21
159 4 0.21 0.4081 0.3001
160 4 0.9081 0.1999 0.79
X-ray density (g/cm cub.) = 3.55
MU (1/cm) = 454.908 Mass attenuation coefficient (cm**2/g) = 127.996
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.88 8
2.3893 4
2.3893 4
2.5261 4
2.5261 4
2.3893 4
2.5261 4
2.5261 4
2.3893 4
2 Sc ,Fe 2.628 6
2.0862 4
2.0862 4
2.0862 4
2.0862 4
2.0862 4
2.0862 4
3 Si 2.1 4
1.648 4
1.648 4
1.648 4
1.648 4
4 O 3.264 9
2.5586 4
2.8813 4
2.9716 4
2.755 4
2.9289 4
2.9716 4
2.9289 4
2.755 4
2.9263 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 10.322 20.645 0.1 59.38 24 2.5 0.3
2 2 2 0 11.941 23.882 0.116 43.84 12 74.0 86.2
3 3 2 1 15.885 31.771 0.153 23.91 48 7.7 2.0
4 4 0 0 17.014 34.029 0.164 20.6 6 510.2 962.9
5 4 2 0 19.096 38.192 0.183 16.0 24 376.9 1631.4
6 3 3 2 20.067 40.134 0.192 14.33 24 126.9 165.6
7 2 2 4 21.0 42.001 0.2 12.95 24 307.2 877.3
8 4 3 1 21.901 43.802 0.209 11.78 48 123.9 259.6
9 5 2 1 23.62 47.241 0.224 9.93 48 125.0 222.9
10 4 4 0 24.445 48.889 0.231 9.19 12 8.7 0.3
11 1 1 6 26.804 53.608 0.252 7.45 24 188.4 189.9
12 5 3 2 26.804 53.608 0.252 7.45 48 137.0 200.9
13 6 2 0 27.559 55.118 0.259 6.99 24 164.1 135.2
14 5 4 1 28.3 56.599 0.265 6.58 48 22.3 4.7
15 6 3 1 29.745 59.491 0.277 5.88 48 0.0 0.0
16 4 4 4 30.452 60.904 0.283 5.58 8 324.1 140.4
17 5 4 3 31.149 62.298 0.289 5.31 48 32.9 8.3
18 6 4 0 31.837 63.675 0.295 5.06 24 365.2 484.9
19 3 3 6 32.518 65.035 0.3 4.83 24 75.1 19.6
20 5 5 2 32.518 65.035 0.3 4.83 24 46.0 7.3
21 7 2 1 32.518 65.035 0.3 4.83 48 24.8 4.3
22 6 4 2 33.191 66.381 0.306 4.63 48 419.3 1168.8
23 6 5 1 35.17 70.34 0.322 4.1 48 23.9 3.4
24 7 3 2 35.17 70.34 0.322 4.1 48 6.2 0.2
25 8 0 0 35.819 71.637 0.327 3.96 6 493.4 173.0
26 7 4 1 36.462 72.925 0.332 3.82 48 77.5 33.0
27 8 2 0 37.102 74.204 0.337 3.7 24 29.8 2.4
28 6 5 3 37.737 75.474 0.342 3.59 48 60.4 18.8
29 2 2 8 38.369 76.738 0.347 3.48 24 82.9 17.2
30 6 6 0 38.369 76.738 0.347 3.48 12 13.5 0.2
31 7 4 3 38.997 77.995 0.352 3.39 48 27.5 3.7
32 8 3 1 38.997 77.995 0.352 3.39 48 19.3 1.8
33 7 5 2 40.246 80.491 0.361 3.22 48 30.0 4.2
34 8 4 0 40.866 81.733 0.366 3.15 24 335.1 254.2
35 8 4 2 42.102 84.204 0.375 3.03 48 275.2 329.4
36 5 5 6 42.718 85.436 0.379 2.98 24 54.3 6.3
37 7 6 1 42.718 85.436 0.379 2.98 48 64.6 17.9
38 9 2 1 42.718 85.436 0.379 2.98 48 28.3 3.4
39 6 6 4 43.333 86.665 0.384 2.93 24 302.0 191.9
40 7 5 4 43.947 87.893 0.388 2.89 48 73.2 22.2
41 8 5 1 43.947 87.893 0.388 2.89 48 71.4 21.1
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 11.941 23.882 4.323 86.2 5.3 5.3 5.6
2 4 0 0 17.014 34.029 3.05683 962.9 59.0 59.2 5.7
3 4 2 0 19.096 38.192 2.73411 1631.4 100.0 100.0 5.7
4 3 3 2 20.067 40.134 2.60687 165.6 10.2 10.1 5.7
5 2 2 4 21.0 42.001 2.49589 877.3 53.8 53.6 5.7
6 4 3 1 21.901 43.802 2.39797 259.6 15.9 15.8 5.7
7 5 2 1 23.62 47.241 2.23239 222.9 13.7 13.5 5.7
8 5 3 2 26.804 53.608 1.98353 390.8 24.0 23.5 5.8
9 6 2 0 27.559 55.118 1.93331 135.2 8.3 8.1 5.8
10 4 4 4 30.452 60.904 1.76486 140.4 8.6 8.4 5.8
11 6 4 0 31.837 63.675 1.69562 484.9 29.7 28.8 5.9
12 3 3 6 32.518 65.035 1.66392 31.2 1.9 1.8 5.9
13 6 4 2 33.191 66.381 1.63394 1168.8 71.6 69.1 5.9
14 8 0 0 35.819 71.637 1.52841 173.0 10.6 10.1 5.9
15 7 4 1 36.462 72.925 1.50508 33.0 2.0 1.9 6.0
16 6 5 3 37.737 75.474 1.46144 18.8 1.2 1.1 6.0
17 2 2 8 38.369 76.738 1.441 17.4 1.1 1.0 6.0
18 8 4 0 40.866 81.733 1.36705 254.2 15.6 14.6 6.1
19 8 4 2 42.102 84.204 1.33411 329.4 20.2 18.8 6.1
20 7 6 1 42.718 85.436 1.3185 27.6 1.7 1.6 6.1
21 6 6 4 43.333 86.665 1.30343 191.9 11.8 10.9 6.1
22 7 5 4 43.947 87.893 1.28887 43.3 2.7 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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