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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ELTYUBYUITE
1, t-mayenite
Ca(12)Fe'''(10)Si(4)O(32)Cl(6)
Cubic I 4(-)3d Z = 2
R =0.019 NR =300
27 .7 .17
Ref.Str.:
Gfeller F., Srodek D., Kusz J., Dulski M., Gazeev V.,
Galuskina I., Galuskin E., Armruster T. (2015)
* Eur. J. Mineral., 27, 137-143
L: $Ca12 Fe3+10.33 Si3.67 O32 Cl5.45$
R: Locality - the Shadil-Khokh volcano, Kel’ Plateau, Southern
Ossetia, Russia. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 12.215 alpha = 90.0
b = 12.215 beta = 90.0
c = 12.215 gamma = 90.0
Unit cell volume (cub. angs.) = 1822.55
Molar volume ( cub.cm/mol.) = 548.9
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.1438 0.0 0.25 0.0 Ca = 1.00
2 0.0146 0.0146 0.0146 0.0 Fe = 0.85, Si = 0.15
3 0.875 0.0 0.25 0.0 Fe = 0.59, Si =408.0
4 0.0331 0.4431 0.154 0.0 O = 1.00
5 0.1806 0.1806 0.1806 0.0 O = 1.00
6 0.375 0.0 0.25 0.0 Cl = 0.91, Cl = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.1438 0.0 0.25
2 2 0.0146 0.0146 0.0146
3 3 0.875 0.0 0.25
4 4 0.0331 0.4431 0.154
5 5 0.1806 0.1806 0.1806
6 6 0.375 0.0 0.25
7 1 0.3562 0.0 0.75
8 2 0.4854 0.9854 0.5146
9 3 0.625 0.0 0.75
10 4 0.4669 0.5569 0.654
11 5 0.3194 0.8194 0.6806
12 6 0.125 0.0 0.75
13 1 0.8562 0.5 0.25
14 2 0.9854 0.5146 0.4854
15 3 0.125 0.5 0.25
16 4 0.9669 0.9431 0.346
17 5 0.8194 0.6806 0.3194
18 6 0.625 0.5 0.25
19 1 0.6438 0.5 0.75
20 2 0.5146 0.4854 0.9854
21 3 0.375 0.5 0.75
22 4 0.5331 0.0569 0.846
23 5 0.6806 0.3194 0.8194
24 6 0.875 0.5 0.75
25 2 0.9854 0.4854 0.0146
26 4 0.9669 0.0569 0.154
27 5 0.8194 0.3194 0.1806
28 2 0.5146 0.5146 0.5146
29 4 0.5331 0.9431 0.654
30 5 0.6806 0.6806 0.6806
31 2 0.0146 0.9854 0.4854
32 4 0.0331 0.5569 0.346
33 5 0.1806 0.8194 0.3194
34 2 0.4854 0.0146 0.9854
35 4 0.4669 0.4431 0.846
36 5 0.3194 0.1806 0.8194
37 1 0.25 0.3938 0.5
38 2 0.2646 0.2646 0.2646
39 3 0.25 0.125 0.5
40 4 0.6931 0.2831 0.404
41 5 0.4306 0.4306 0.4306
42 6 0.25 0.625 0.5
43 1 0.25 0.6062 0.0
44 2 0.2354 0.7354 0.7646
45 3 0.25 0.875 0.0
46 4 0.8069 0.7169 0.904
47 5 0.0694 0.5694 0.9306
48 6 0.25 0.375 0.0
49 1 0.75 0.1062 0.5
50 2 0.7646 0.2354 0.7354
51 3 0.75 0.375 0.5
52 4 0.1931 0.2169 0.596
53 5 0.9306 0.0694 0.5694
54 6 0.75 0.875 0.5
55 1 0.75 0.8938 0.0
56 2 0.7354 0.7646 0.2354
57 3 0.75 0.625 0.0
58 4 0.3069 0.7831 0.096
59 5 0.5694 0.9306 0.0694
60 6 0.75 0.125 0.0
61 2 0.7354 0.2354 0.2646
62 4 0.3069 0.2169 0.404
63 5 0.5694 0.0694 0.4306
64 2 0.7646 0.7646 0.7646
65 4 0.1931 0.7831 0.904
66 5 0.9306 0.9306 0.9306
67 2 0.2354 0.2646 0.7354
68 4 0.8069 0.2831 0.596
69 5 0.0694 0.4306 0.5694
70 2 0.2646 0.7354 0.2354
71 4 0.6931 0.7169 0.096
72 5 0.4306 0.5694 0.0694
73 1 0.0 0.25 0.1438
74 1 0.25 0.1438 0.0
75 3 0.0 0.25 0.875
76 4 0.4431 0.154 0.0331
77 4 0.154 0.0331 0.4431
78 6 0.0 0.25 0.375
79 1 0.0 0.75 0.3562
80 1 0.75 0.3562 0.0
81 3 0.0 0.75 0.625
82 4 0.5569 0.654 0.4669
83 4 0.654 0.4669 0.5569
84 6 0.0 0.75 0.125
85 1 0.5 0.25 0.8562
86 1 0.25 0.8562 0.5
87 3 0.5 0.25 0.125
88 4 0.9431 0.346 0.9669
89 4 0.346 0.9669 0.9431
90 6 0.5 0.25 0.625
91 1 0.5 0.75 0.6438
92 1 0.75 0.6438 0.5
93 3 0.5 0.75 0.375
94 4 0.0569 0.846 0.5331
95 4 0.846 0.5331 0.0569
96 6 0.5 0.75 0.875
97 4 0.0569 0.154 0.9669
98 4 0.154 0.9669 0.0569
99 4 0.9431 0.654 0.5331
100 4 0.654 0.5331 0.9431
101 4 0.5569 0.346 0.0331
102 4 0.346 0.0331 0.5569
103 4 0.4431 0.846 0.4669
104 4 0.846 0.4669 0.4431
105 1 0.3938 0.5 0.25
106 1 0.5 0.25 0.3938
107 4 0.2831 0.404 0.6931
108 4 0.404 0.6931 0.2831
109 1 0.6062 0.0 0.25
110 1 0.0 0.25 0.6062
111 4 0.7169 0.904 0.8069
112 4 0.904 0.8069 0.7169
113 1 0.1062 0.5 0.75
114 1 0.5 0.75 0.1062
115 4 0.2169 0.596 0.1931
116 4 0.596 0.1931 0.2169
117 1 0.8938 0.0 0.75
118 1 0.0 0.75 0.8938
119 4 0.7831 0.096 0.3069
120 4 0.096 0.3069 0.7831
121 4 0.2169 0.404 0.3069
122 4 0.404 0.3069 0.2169
123 4 0.7831 0.904 0.1931
124 4 0.904 0.1931 0.7831
125 4 0.2831 0.596 0.8069
126 4 0.596 0.8069 0.2831
127 4 0.7169 0.096 0.6931
128 4 0.096 0.6931 0.7169
X-ray density (g/cm cub.) = 128.52
MU (1/cm) = 12032.79 Mass attenuation coefficient (cm**2/g) = 93.627
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 3.42 7
2.4057 5
2.8239 6
2.5545 4
2.5545 4
2.4057 5
2.3965 4
2.3965 4
2 Fe ,Si 3.132 4
1.8723 4
1.7772 5
1.8723 4
1.8723 4
3 Fe ,Si 3.132 4
1.7659 4
1.7659 4
1.7659 4
1.7659 4
4 O 3.804 11
3.6927 5
3.0334 5
2.7256 4
3.1659 5
3.3547 6
3.6075 6
3.7869 6
2.7995 4
2.7995 4
2.9596 4
2.9596 4
5 O 3.804 12
3.6927 4
3.3502 6
3.0334 4
3.3502 6
3.1659 4
3.6927 4
3.6927 4
3.3502 6
3.0334 4
3.0334 4
3.1659 4
3.1659 4
6 Cl ,Cl 4.344 16
3.3502 5
3.3502 5
3.3547 4
3.3502 5
3.3547 4
3.3502 5
3.3547 4
3.6075 4
3.7869 4
3.6075 4
3.7869 4
3.3547 4
3.7869 4
3.6075 4
3.7869 4
3.6075 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 0 5.944 11.888 0.058 183.52 12 0.0 0.0
2 2 0 0 8.421 16.843 0.082 90.31 6 0.0 0.0
3 1 1 2 10.333 20.666 0.1 59.25 24 34311.1 50401216.0
4 2 2 0 11.953 23.907 0.116 43.74 12 18923.7 5659081.0
5 3 1 0 13.389 26.778 0.129 34.45 24 26085.9 16937360.0
6 3 2 1 15.902 31.803 0.153 23.86 48 17471.4 10522505.0
7 4 0 0 17.032 34.064 0.164 20.56 6 17548.3 1143427.4
8 3 3 0 18.1 36.2 0.174 18.0 12 0.0 0.0
9 4 2 0 19.116 38.232 0.183 15.96 24 33062.6 12604106.0
10 3 3 2 20.088 40.176 0.192 14.3 24 27904.0 8042366.0
11 2 2 4 21.022 42.045 0.201 12.92 24 16159.2 2436727.0
12 4 3 1 21.924 43.849 0.209 11.75 48 21897.8 8144092.5
13 5 1 0 21.924 43.849 0.209 11.75 24 21846.6 4053031.5
14 5 2 1 23.646 47.291 0.224 9.91 48 15001.2 3222046.2
15 4 4 0 24.471 48.942 0.232 9.17 12 14872.7 732413.0
16 5 3 0 25.276 50.552 0.239 8.51 24 34.0 7.1
17 6 0 0 26.063 52.126 0.246 7.94 6 0.0 0.0
18 1 1 6 26.833 53.667 0.252 7.43 24 24924.6 3335281.5
19 5 3 2 26.833 53.667 0.252 7.43 48 24939.5 6678522.0
20 6 2 0 27.589 55.178 0.259 6.98 24 14212.9 1018148.0
21 5 4 1 28.331 56.662 0.265 6.57 48 20009.7 3800224.8
22 6 3 1 29.778 59.557 0.278 5.87 48 13862.3 1630053.9
23 4 4 4 30.486 60.972 0.284 5.57 8 41534.6 2314282.0
24 5 4 3 31.184 62.368 0.289 5.3 48 29.8 6.8
25 5 5 0 31.184 62.368 0.289 5.3 12 0.0 0.0
26 7 1 0 31.184 62.368 0.289 5.3 24 168.7 108.9
27 6 4 0 31.873 63.747 0.295 5.05 24 27423.7 2743818.2
28 3 3 6 32.555 65.109 0.301 4.82 24 23280.8 1888788.5
29 5 5 2 32.555 65.109 0.301 4.82 24 23088.8 1857757.9
30 7 2 1 32.555 65.109 0.301 4.82 48 23216.4 3756697.2
31 6 4 2 33.228 66.457 0.306 4.62 48 13696.0 1251342.2
32 7 3 0 33.895 67.79 0.312 4.43 24 18719.4 1120890.2
33 6 5 1 35.211 70.421 0.322 4.09 48 13076.5 1011840.8
34 7 3 2 35.211 70.421 0.322 4.09 48 13035.0 1005425.9
35 8 0 0 35.86 71.721 0.327 3.95 6 39323.2 1103058.8
36 7 4 1 36.505 73.01 0.333 3.82 48 156.4 134.9
37 8 2 0 37.145 74.291 0.338 3.69 24 3.0 0.0
38 6 5 3 37.782 75.564 0.342 3.58 48 21974.4 2498323.2
39 2 2 8 38.415 76.829 0.347 3.48 24 12558.1 396235.3
40 6 6 0 38.415 76.829 0.347 3.48 12 12571.7 198547.3
41 7 4 3 39.044 78.088 0.352 3.38 48 17820.8 1552589.0
42 7 5 0 39.044 78.088 0.352 3.38 24 17907.5 783864.4
43 8 3 1 39.044 78.088 0.352 3.38 48 17702.7 1532068.0
44 7 5 2 40.295 80.589 0.362 3.22 48 12401.9 715343.5
45 8 4 0 40.916 81.833 0.366 3.15 24 12584.4 360109.8
46 9 1 0 41.536 83.072 0.371 3.08 24 125.2 34.9
47 8 4 2 42.154 84.309 0.375 3.02 48 24536.9 2631117.8
48 5 5 6 42.771 85.543 0.38 2.97 24 20816.0 930438.5
49 7 6 1 42.771 85.543 0.38 2.97 48 20934.0 1882046.5
50 9 2 1 42.771 85.543 0.38 2.97 48 20962.9 1887233.8
51 6 6 4 43.387 86.774 0.384 2.93 24 12271.6 318298.0
52 7 5 4 44.002 88.004 0.388 2.88 48 16980.9 1201808.1
53 8 5 1 44.002 88.004 0.388 2.88 48 16931.1 1194759.8
54 9 3 0 44.002 88.004 0.388 2.88 24 16743.5 584219.4
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 10.333 20.666 4.98675 50401216.0 100.0 100.0 5.6
2 2 2 0 11.953 23.907 4.31865 5659081.0 11.2 11.2 5.6
3 3 1 0 13.389 26.778 3.86272 16937360.0 33.6 33.5 5.6
4 3 2 1 15.902 31.803 3.2646 10522505.0 20.9 20.7 5.6
5 4 0 0 17.032 34.064 3.05375 1143427.4 2.3 2.2 5.7
6 4 2 0 19.116 38.232 2.73136 12604106.0 25.0 24.6 5.7
7 3 3 2 20.088 40.176 2.60425 8042366.0 16.0 15.7 5.7
8 2 2 4 21.022 42.045 2.49338 2436727.0 4.8 4.7 5.7
9 4 3 1 21.924 43.849 2.39556 12197124.0 24.2 23.7 5.7
10 5 2 1 23.646 47.291 2.23014 3222046.2 6.4 6.2 5.7
11 4 4 0 24.471 48.942 2.15933 732413.0 1.5 1.4 5.7
12 5 3 2 26.833 53.667 1.98153 10013804.0 19.9 19.2 5.8
13 6 2 0 27.589 55.178 1.93136 1018148.0 2.0 2.0 5.8
14 5 4 1 28.331 56.662 1.88482 3800224.8 7.5 7.3 5.8
15 6 3 1 29.778 59.557 1.801 1630053.9 3.2 3.1 5.8
16 4 4 4 30.486 60.972 1.76308 2314282.0 4.6 4.4 5.8
17 6 4 0 31.873 63.747 1.69392 2743818.2 5.4 5.2 5.9
18 7 2 1 32.555 65.109 1.66225 7503244.0 14.9 14.2 5.9
19 6 4 2 33.228 66.457 1.6323 1251342.2 2.5 2.4 5.9
20 7 3 0 33.895 67.79 1.60391 1120890.2 2.2 2.1 5.9
21 6 5 1 35.211 70.421 1.55131 2017266.8 4.0 3.8 5.9
22 8 0 0 35.86 71.721 1.52687 1103058.8 2.2 2.1 5.9
23 6 5 3 37.782 75.564 1.45997 2498323.2 5.0 4.6 6.0
24 2 2 8 38.415 76.829 1.43955 594782.6 1.2 1.1 6.0
25 7 4 3 39.044 78.088 1.41996 3868521.5 7.7 7.1 6.0
26 7 5 2 40.295 80.589 1.38308 715343.5 1.4 1.3 6.1
27 8 4 2 42.154 84.309 1.33277 2631117.8 5.2 4.8 6.1
28 9 2 1 42.771 85.543 1.31718 4699719.0 9.3 8.5 6.1
29 7 5 4 44.002 88.004 1.28757 2980787.5 5.9 5.4 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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