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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SILICATE_CHLORIDE_CA_AL
1, td-garnet
Ca(12)Al(10.6)Si(3.4)O(32)Cl(5.4)
Cubic I 4(-)3d Z = 2
R =0.056 NR =225
2 .4 .1993
Ref.Str.:
Feng Q.L., Glasser F.P., Alan-Homie R., Lachowski E.E. (1988)
* Acta Cryst., C44, 589-592
Reserv:
D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 11.981 alpha = 90.0
b = 11.981 beta = 90.0
c = 11.981 gamma = 90.0
Unit cell volume (cub. angs.) = 1719.8
Molar volume ( cub.cm/mol.) = 517.95
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.2 0.2818 0.1022 0.62 O = 1.00
2 0.1059 0.0 0.25 0.58 Ca = 1.00
3 0.3151 0.3151 0.3151 1.25 O = 1.00
4 0.239 0.239 0.239 0.29 Al = 0.76, Si = 0.24
5 0.375 0.0 0.25 0.37 Al = 0.76, Si = 0.24
6 0.875 0.0 0.25 1.8 Cl = 0.9 , Cl = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.2 0.2818 0.1022
2 2 0.1059 0.0 0.25
3 3 0.3151 0.3151 0.3151
4 4 0.239 0.239 0.239
5 5 0.375 0.0 0.25
6 6 0.875 0.0 0.25
7 1 0.3 0.7182 0.6022
8 2 0.3941 0.0 0.75
9 3 0.1849 0.6849 0.8151
10 4 0.261 0.761 0.739
11 5 0.125 0.0 0.75
12 6 0.625 0.0 0.75
13 1 0.8 0.7818 0.3978
14 2 0.8941 0.5 0.25
15 3 0.6849 0.8151 0.1849
16 4 0.761 0.739 0.261
17 5 0.625 0.5 0.25
18 6 0.125 0.5 0.25
19 1 0.7 0.2182 0.8978
20 2 0.6059 0.5 0.75
21 3 0.8151 0.1849 0.6849
22 4 0.739 0.261 0.761
23 5 0.875 0.5 0.75
24 6 0.375 0.5 0.75
25 1 0.8 0.2182 0.1022
26 3 0.6849 0.1849 0.3151
27 4 0.761 0.261 0.239
28 1 0.7 0.7818 0.6022
29 3 0.8151 0.8151 0.8151
30 4 0.739 0.739 0.739
31 1 0.2 0.7182 0.3978
32 3 0.3151 0.6849 0.1849
33 4 0.239 0.761 0.261
34 1 0.3 0.2818 0.8978
35 3 0.1849 0.3151 0.6849
36 4 0.261 0.239 0.761
37 1 0.5318 0.45 0.3522
38 2 0.25 0.3559 0.5
39 3 0.5651 0.5651 0.5651
40 4 0.489 0.489 0.489
41 5 0.25 0.625 0.5
42 6 0.25 0.125 0.5
43 1 0.9682 0.55 0.8522
44 2 0.25 0.6441 0.0
45 3 0.9349 0.4349 0.0651
46 4 0.011 0.511 0.989
47 5 0.25 0.375 0.0
48 6 0.25 0.875 0.0
49 1 0.0318 0.05 0.6478
50 2 0.75 0.1441 0.5
51 3 0.0651 0.9349 0.4349
52 4 0.989 0.011 0.511
53 5 0.75 0.875 0.5
54 6 0.75 0.375 0.5
55 1 0.4682 0.95 0.1478
56 2 0.75 0.8559 0.0
57 3 0.4349 0.0651 0.9349
58 4 0.511 0.989 0.011
59 5 0.75 0.125 0.0
60 6 0.75 0.625 0.0
61 1 0.4682 0.05 0.3522
62 3 0.4349 0.9349 0.5651
63 4 0.511 0.011 0.489
64 1 0.0318 0.95 0.8522
65 3 0.0651 0.0651 0.0651
66 4 0.989 0.989 0.989
67 1 0.9682 0.45 0.6478
68 3 0.9349 0.5651 0.4349
69 4 0.011 0.489 0.511
70 1 0.5318 0.55 0.1478
71 3 0.5651 0.4349 0.9349
72 4 0.489 0.511 0.011
73 1 0.2818 0.1022 0.2
74 1 0.1022 0.2 0.2818
75 2 0.0 0.25 0.1059
76 2 0.25 0.1059 0.0
77 5 0.0 0.25 0.375
78 6 0.0 0.25 0.875
79 1 0.7182 0.6022 0.3
80 1 0.6022 0.3 0.7182
81 2 0.0 0.75 0.3941
82 2 0.75 0.3941 0.0
83 5 0.0 0.75 0.125
84 6 0.0 0.75 0.625
85 1 0.7818 0.3978 0.8
86 1 0.3978 0.8 0.7818
87 2 0.5 0.25 0.8941
88 2 0.25 0.8941 0.5
89 5 0.5 0.25 0.625
90 6 0.5 0.25 0.125
91 1 0.2182 0.8978 0.7
92 1 0.8978 0.7 0.2182
93 2 0.5 0.75 0.6059
94 2 0.75 0.6059 0.5
95 5 0.5 0.75 0.875
96 6 0.5 0.75 0.375
97 1 0.2182 0.1022 0.8
98 1 0.1022 0.8 0.2182
99 1 0.7818 0.6022 0.7
100 1 0.6022 0.7 0.7818
101 1 0.7182 0.3978 0.2
102 1 0.3978 0.2 0.7182
103 1 0.2818 0.8978 0.3
104 1 0.8978 0.3 0.2818
105 1 0.45 0.3522 0.5318
106 1 0.3522 0.5318 0.45
107 2 0.3559 0.5 0.25
108 2 0.5 0.25 0.3559
109 1 0.55 0.8522 0.9682
110 1 0.8522 0.9682 0.55
111 2 0.6441 0.0 0.25
112 2 0.0 0.25 0.6441
113 1 0.05 0.6478 0.0318
114 1 0.6478 0.0318 0.05
115 2 0.1441 0.5 0.75
116 2 0.5 0.75 0.1441
117 1 0.95 0.1478 0.4682
118 1 0.1478 0.4682 0.95
119 2 0.8559 0.0 0.75
120 2 0.0 0.75 0.8559
121 1 0.05 0.3522 0.4682
122 1 0.3522 0.4682 0.05
123 1 0.95 0.8522 0.0318
124 1 0.8522 0.0318 0.95
125 1 0.45 0.6478 0.9682
126 1 0.6478 0.9682 0.45
127 1 0.55 0.1478 0.5318
128 1 0.1478 0.5318 0.55
X-ray density (g/cm cub.) = 3.02
MU (1/cm) = 238.927 Mass attenuation coefficient (cm**2/g) = 79.043
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 O 3.804 11
2.927 3
3.2829 6
2.7263 1
3.6946 3
3.0904 3
2.6389 1
2.6389 1
3.6465 6
3.6247 6
2.9502 1
2.9502 1
2 Ca 3.42 7
2.7664 6
2.3989 3
2.3989 3
2.5099 1
2.4267 1
2.4267 1
2.5099 1
3 O 3.804 12
2.927 1
3.2716 6
3.0904 1
3.2716 6
3.6946 1
2.927 1
2.927 1
3.2716 6
3.0904 1
3.0904 1
3.6946 1
3.6946 1
4 Al ,Si 2.856 4
1.7798 1
1.5792 3
1.7798 1
1.7798 1
5 Al ,Si 2.856 4
1.7621 1
1.7621 1
1.7621 1
1.7621 1
6 Cl ,Cl 4.344 16
3.2829 1
3.2716 3
3.2829 1
3.2716 3
3.2716 3
3.2716 3
3.6465 1
3.6247 1
3.6465 1
3.6247 1
3.6247 1
3.6465 1
3.2829 1
3.2829 1
3.6247 1
3.6465 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 0 5.217 10.433 0.059 238.95 12 0.0 0.0
2 2 0 0 7.388 14.776 0.083 118.01 6 0.0 0.0
3 1 1 2 9.061 18.122 0.102 77.71 24 75.3 357.4
4 2 2 0 10.477 20.954 0.118 57.57 12 22.4 11.7
5 3 1 0 11.73 23.461 0.132 45.5 24 11.1 4.6
6 3 2 1 13.919 27.839 0.156 31.72 48 57.8 171.7
7 4 0 0 14.902 29.804 0.167 27.43 6 386.9 832.9
8 3 3 0 15.829 31.658 0.177 24.09 12 0.0 0.0
9 4 2 0 16.71 33.419 0.187 21.43 24 372.4 2411.8
10 3 3 2 17.551 35.102 0.196 19.25 24 76.0 90.3
11 2 2 4 18.359 36.717 0.204 17.45 24 261.4 967.4
12 4 3 1 19.137 38.274 0.213 15.92 48 51.0 67.1
13 5 1 0 19.137 38.274 0.213 15.92 24 147.2 279.8
14 5 2 1 20.618 41.237 0.229 13.49 48 116.7 298.0
15 4 4 0 21.327 42.654 0.236 12.51 12 72.7 26.8
16 5 3 0 22.017 44.034 0.243 11.64 24 107.5 109.3
17 6 0 0 22.69 45.381 0.25 10.88 6 0.0 0.0
18 1 1 6 23.348 46.697 0.257 10.2 24 63.3 33.2
19 5 3 2 23.348 46.697 0.257 10.2 48 99.1 162.7
20 6 2 0 23.993 47.985 0.264 9.59 24 34.5 9.2
21 5 4 1 24.624 49.248 0.27 9.04 48 29.6 12.9
22 6 3 1 25.852 51.704 0.283 8.09 48 60.1 47.4
23 4 4 4 26.451 52.901 0.289 7.68 8 361.9 272.0
24 5 4 3 27.04 54.08 0.295 7.3 48 48.4 27.7
25 5 5 0 27.04 54.08 0.295 7.3 12 0.0 0.0
26 7 1 0 27.04 54.08 0.295 7.3 24 104.5 64.7
27 6 4 0 27.621 55.241 0.301 6.96 24 334.1 630.3
28 3 3 6 28.193 56.386 0.307 6.64 24 51.4 14.2
29 5 5 2 28.193 56.386 0.307 6.64 24 107.3 62.1
30 7 2 1 28.193 56.386 0.307 6.64 48 13.6 2.0
31 6 4 2 28.758 57.517 0.312 6.35 48 273.5 770.6
32 7 3 0 29.316 58.633 0.318 6.08 24 8.5 0.4
33 6 5 1 30.413 60.827 0.329 5.6 48 56.3 28.8
34 7 3 2 30.413 60.827 0.329 5.6 48 38.1 13.2
35 8 0 0 30.953 61.906 0.334 5.39 6 419.6 192.3
36 7 4 1 31.487 62.975 0.339 5.19 48 120.2 121.6
37 8 2 0 32.017 64.033 0.344 5.0 24 8.9 0.3
38 6 5 3 32.541 65.082 0.349 4.83 48 40.2 12.7
39 2 2 8 33.061 66.122 0.354 4.67 24 46.8 8.3
40 6 6 0 33.061 66.122 0.354 4.67 12 13.3 0.3
41 7 4 3 33.577 67.154 0.359 4.52 48 91.0 60.7
42 7 5 0 33.577 67.154 0.359 4.52 24 114.8 48.3
43 8 3 1 33.577 67.154 0.359 4.52 48 10.8 0.8
44 7 5 2 34.598 69.195 0.369 4.24 48 91.7 57.9
45 8 4 0 35.103 70.205 0.373 4.12 24 215.2 154.8
46 9 1 0 35.605 71.209 0.378 4.01 24 80.0 20.8
47 8 4 2 36.103 72.207 0.382 3.9 48 202.3 258.9
48 5 5 6 36.599 73.199 0.387 3.8 24 82.5 21.0
49 7 6 1 36.599 73.199 0.387 3.8 48 27.5 4.6
50 9 2 1 36.599 73.199 0.387 3.8 48 20.5 2.6
51 6 6 4 37.093 74.186 0.391 3.7 24 212.5 135.7
52 7 5 4 37.584 75.168 0.396 3.61 48 70.4 29.1
53 8 5 1 37.584 75.168 0.396 3.61 48 41.4 10.1
54 9 3 0 37.584 75.168 0.396 3.61 24 81.2 19.4
55 7 6 3 38.56 77.12 0.405 3.45 48 9.3 0.5
56 9 3 2 38.56 77.12 0.405 3.45 48 51.3 14.8
57 4 4 8 39.045 78.09 0.409 3.38 24 30.4 2.5
58 7 7 0 39.528 79.056 0.413 3.32 12 0.0 0.0
59 8 5 3 39.528 79.056 0.413 3.32 48 64.6 22.5
60 9 4 1 39.528 79.056 0.413 3.32 48 103.6 57.7
61 8 6 0 40.01 80.02 0.417 3.25 24 30.4 2.4
62 10 0 0 40.01 80.02 0.417 3.25 6 0.0 0.0
63 1 1 10 40.49 80.98 0.421 3.2 24 59.3 9.1
64 7 7 2 40.49 80.98 0.421 3.2 24 37.9 3.7
65 8 6 2 40.969 81.938 0.426 3.14 48 30.4 4.7
66 10 2 0 40.969 81.938 0.426 3.14 24 104.4 27.8
67 9 4 3 41.447 82.894 0.43 3.09 48 52.0 13.6
68 9 5 0 41.447 82.894 0.43 3.09 24 59.2 8.8
69 7 6 5 42.4 84.799 0.438 3.0 48 74.5 27.0
70 9 5 2 42.4 84.799 0.438 3.0 48 34.0 5.6
71 10 3 1 42.4 84.799 0.438 3.0 48 47.7 11.1
72 8 7 1 43.35 86.699 0.446 2.93 48 54.7 14.2
73 8 6 4 43.824 87.648 0.449 2.9 48 175.9 145.4
74 10 4 0 43.824 87.648 0.449 2.9 24 227.1 121.1
75 3 3 10 44.298 88.596 0.453 2.87 24 76.3 13.5
76 9 6 1 44.298 88.596 0.453 2.87 48 38.8 7.0
77 10 4 2 44.772 89.543 0.457 2.84 48 183.0 154.4
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 1 1 2 9.061 18.122 4.89122 357.4 14.8 15.0 5.6
2 3 2 1 13.919 27.839 3.20206 171.7 7.1 7.2 5.6
3 4 0 0 14.902 29.804 2.99525 832.9 34.5 34.6 5.6
4 4 2 0 16.71 33.419 2.67903 2411.8 100.0 100.0 5.7
5 3 3 2 17.551 35.102 2.55436 90.3 3.7 3.7 5.7
6 2 2 4 18.359 36.717 2.44561 967.4 40.1 40.0 5.7
7 5 1 0 19.137 38.274 2.34967 347.0 14.4 14.3 5.7
8 5 2 1 20.618 41.237 2.18742 298.0 12.4 12.3 5.7
9 4 4 0 21.327 42.654 2.11796 26.8 1.1 1.1 5.7
10 5 3 0 22.017 44.034 2.05472 109.3 4.5 4.5 5.7
11 5 3 2 23.348 46.697 1.94358 195.8 8.1 8.0 5.7
12 6 3 1 25.852 51.704 1.7665 47.4 2.0 1.9 5.8
13 4 4 4 26.451 52.901 1.72931 272.0 11.3 11.0 5.8
14 7 1 0 27.04 54.08 1.69437 92.5 3.8 3.8 5.8
15 6 4 0 27.621 55.241 1.66147 630.3 26.1 25.5 5.8
16 5 5 2 28.193 56.386 1.63041 78.3 3.2 3.2 5.8
17 6 4 2 28.758 57.517 1.60103 770.6 32.0 31.1 5.8
18 6 5 1 30.413 60.827 1.52159 42.0 1.7 1.7 5.8
19 8 0 0 30.953 61.906 1.49762 192.3 8.0 7.7 5.8
20 7 4 1 31.487 62.975 1.47476 121.6 5.0 4.9 5.9
21 7 4 3 33.577 67.154 1.39276 109.9 4.6 4.4 5.9
22 7 5 2 34.598 69.195 1.35658 57.9 2.4 2.3 5.9
23 8 4 0 35.103 70.205 1.33952 154.8 6.4 6.1 5.9
24 8 4 2 36.103 72.207 1.30723 258.9 10.7 10.2 5.9
25 5 5 6 36.599 73.199 1.29194 28.2 1.2 1.1 6.0
26 6 6 4 37.093 74.186 1.27718 135.7 5.6 5.3 6.0
27 7 5 4 37.584 75.168 1.26291 58.5 2.4 2.3 6.0
28 9 4 1 39.528 79.056 1.21026 80.2 3.3 3.1 6.0
29 10 2 0 40.969 81.938 1.17483 32.5 1.3 1.3 6.1
30 7 6 5 42.4 84.799 1.14234 43.8 1.8 1.7 6.1
31 8 6 4 43.824 87.648 1.11241 266.5 11.1 10.1 6.2
32 10 4 2 44.772 89.543 1.09371 154.4 6.4 5.8 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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