The material described by LaTlO3 crystallizes in the hexagonal P6_3mc space group. La(1) is bonded in a 7-coordinate geometry to one O(1), three equivalent O(2), and three equivalent O(3) atoms. Tl(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted edge-sharing TlO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one La(1) and three equivalent Tl(1) atoms to form OLaTl3 tetrahedra that share corners with six equivalent O(2)La3Tl3 octahedra, corners with six equivalent O(1)LaTl3 tetrahedra, and edges with three equivalent O(2)La3Tl3 octahedra. The corner-sharing octahedral tilt angles range from 14-54°. In the second O site, O(2) is bonded to three equivalent La(1) and three equivalent Tl(1) atoms to form OLa3Tl3 octahedra that share corners with six equivalent O(1)LaTl3 tetrahedra, edges with six equivalent O(2)La3Tl3 octahedra, and edges with three equivalent O(1)LaTl3 tetrahedra. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to three equivalent La(1) atoms. is represented by the CIF file [CIF]
data_LaTlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.752
_cell_length_b   3.752
_cell_length_c   13.028
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   158.822
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  La  La0  1  0.000  0.000  0.993  1.0
  La  La1  1  0.000  0.000  0.493  1.0
  Tl  Tl2  1  0.667  0.333  0.262  1.0
  Tl  Tl3  1  0.333  0.667  0.762  1.0
  O  O4  1  0.000  0.000  0.703  1.0
  O  O5  1  0.000  0.000  0.203  1.0
  O  O6  1  0.667  0.333  0.872  1.0
  O  O7  1  0.333  0.667  0.372  1.0
  O  O8  1  0.333  0.667  0.045  1.0
  O  O9  1  0.667  0.333  0.545  1.0
[/CIF]
.
The material described by LaTlO3 crystallizes in the hexagonal P6_3mc space group. La(1) is bonded in a 7-coordinate geometry to one O(1), three equivalent O(2), and three equivalent O(3) atoms. Tl(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted edge-sharing TlO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one La(1) and three equivalent Tl(1) atoms to form OLaTl3 tetrahedra that share corners with six equivalent O(2)La3Tl3 octahedra, corners with six equivalent O(1)LaTl3 tetrahedra, and edges with three equivalent O(2)La3Tl3 octahedra. The corner-sharing octahedral tilt angles range from 14-54°. In the second O site, O(2) is bonded to three equivalent La(1) and three equivalent Tl(1) atoms to form OLa3Tl3 octahedra that share corners with six equivalent O(1)LaTl3 tetrahedra, edges with six equivalent O(2)La3Tl3 octahedra, and edges with three equivalent O(1)LaTl3 tetrahedra. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to three equivalent La(1) atoms. is represented by the CIF file [CIF]
data_LaTlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.752
_cell_length_b   3.752
_cell_length_c   13.028
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   158.822
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  La  La0  1  0.000  0.000  0.993  1.0
  La  La1  1  0.000  0.000  0.493  1.0
  Tl  Tl2  1  0.667  0.333  0.262  1.0
  Tl  Tl3  1  0.333  0.667  0.762  1.0
  O  O4  1  0.000  0.000  0.703  1.0
  O  O5  1  0.000  0.000  0.203  1.0
  O  O6  1  0.667  0.333  0.872  1.0
  O  O7  1  0.333  0.667  0.372  1.0
  O  O8  1  0.333  0.667  0.045  1.0
  O  O9  1  0.667  0.333  0.545  1.0
[/CIF]
.