The material described by Cr3TlO8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1,2) is bonded to two equivalent O(2) and four equivalent O(6) atoms to form corner-sharing CrO6 octahedra. In the second Cr site, Cr(3,4) is bonded to one O(1), one O(3), and two equivalent O(5) atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-44°. Tl(1) is bonded in a 4-coordinate geometry to two equivalent O(5) and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(1,2) and one Cr(3,4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(1,2) and one Cr(3,4) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Cr(3,4) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Cr(3,4) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Cr(1,2); one Cr(3,4); and one Tl(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Cr(1,2); one Cr(3,4); and one Tl(1) atom. is represented by the CIF file [CIF]
data_TlCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.086
_cell_length_b   5.086
_cell_length_c   7.758
_cell_angle_alpha   85.261
_cell_angle_beta   85.257
_cell_angle_gamma   64.870
_symmetry_Int_Tables_number   1
_cell_volume   180.836
_cell_formula_units_Z   1
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
  Cr  Cr0  1  0.000  1.000  0.500  1.0
  Cr  Cr1  1  0.376  0.375  0.299  1.0
  Cr  Cr2  1  0.625  0.625  0.701  1.0
  O  O3  1  0.224  0.224  0.446  1.0
  O  O4  1  0.776  0.776  0.554  1.0
  O  O5  1  0.324  0.323  0.105  1.0
  O  O6  1  0.677  0.677  0.895  1.0
  O  O7  1  0.231  0.735  0.322  1.0
  O  O8  1  0.265  0.769  0.678  1.0
  O  O9  1  0.769  0.265  0.678  1.0
  O  O10  1  0.735  0.231  0.322  1.0
  Tl  Tl11  1  1.000  0.000  1.000  1.0
[/CIF]
.
The material described by Cr3TlO8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1,2) is bonded to two equivalent O(2) and four equivalent O(6) atoms to form corner-sharing CrO6 octahedra. In the second Cr site, Cr(3,4) is bonded to one O(1), one O(3), and two equivalent O(5) atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-44°. Tl(1) is bonded in a 4-coordinate geometry to two equivalent O(5) and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(1,2) and one Cr(3,4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(1,2) and one Cr(3,4) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Cr(3,4) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Cr(3,4) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Cr(1,2); one Cr(3,4); and one Tl(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Cr(1,2); one Cr(3,4); and one Tl(1) atom. is represented by the CIF file [CIF]
data_TlCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.086
_cell_length_b   5.086
_cell_length_c   7.758
_cell_angle_alpha   85.261
_cell_angle_beta   85.257
_cell_angle_gamma   64.870
_symmetry_Int_Tables_number   1
_cell_volume   180.836
_cell_formula_units_Z   1
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
  Cr  Cr0  1  0.000  1.000  0.500  1.0
  Cr  Cr1  1  0.376  0.375  0.299  1.0
  Cr  Cr2  1  0.625  0.625  0.701  1.0
  O  O3  1  0.224  0.224  0.446  1.0
  O  O4  1  0.776  0.776  0.554  1.0
  O  O5  1  0.324  0.323  0.105  1.0
  O  O6  1  0.677  0.677  0.895  1.0
  O  O7  1  0.231  0.735  0.322  1.0
  O  O8  1  0.265  0.769  0.678  1.0
  O  O9  1  0.769  0.265  0.678  1.0
  O  O10  1  0.735  0.231  0.322  1.0
  Tl  Tl11  1  1.000  0.000  1.000  1.0
[/CIF]
.