Ba3Sb7Se3[CO3]0.75O9.75
(176) P63/m – i3h4fe
hP68
Ba6[Sb12O18](SbSe3)2(CO3)1.5O1.5 [1], cetineite family
Structural features: :SbO3 ψ-tetrahedra share vertices to form infinite tubes with Sb6O6 rings parallel to
[001]; single :SbSe3 ψ-tetrahedra (orientational disorder up-down) between the tubes, Ba atoms and CO3
trigonal units (partial disorder) in the tubes.
Wang X., Liebau F. (1999) [1]
Ba3C0.78O11.94Sb7Se3
a = 1.4405, c = 0.5616 nm, c/a = 0.390, V = 1.0092 nm3, Z = 2
site
Wyck. sym.
x
y
z
occ.
atomic environment
__________________________________________________________________________________________________________________________________________________________________________
O1
Se2
O3
Ba4
O5
Sb6
Sb7
Sb8
C9
12i
12i
12i
6h
6h
6h
6h
4f
4e
1
1
1
m..
m..
m..
m..
3..
3..
0.104
0.1655
0.3461
0.0917
0.347
0.4015
0.4413
1
/3
0
0.065
0.5197
0.0584
0.2498
0.22
0.3776
0.1586
2
/3
0
0.107
0.207
0.001
1
/4
1
/4
1
/4
1
/4
0.0991
0.078
0.49
0.5
0.5
0.39
single atom C
non-colinear Sb2
10-vertex polyhedron O10
non-colinear Sb2
non-coplanar triangle O3
non-coplanar triangle O3
single atom Sb
__________________________________________________________________________________________________________________________________________________________________________
Transformation from published data: y,x,-z; origin shift 0 0 1/2
Experimental: single crystal, diffractometer, X-rays, R = 0.063
Remarks: Short interatomic distances for partly occupied site(s).
References: [1] Wang X., Liebau F. (1999), Z. Kristallogr. 214, 820-834.
Landolt-Börnstein
New Series III/43A4