The material described by BaVTlO4 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), and four equivalent O(3) atoms. V(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. Tl(1) is bonded in a single-bond geometry to one O(2) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1), one V(1), and one Tl(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(1) atom. is represented by the CIF file [CIF]
data_BaTlVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.014
_cell_length_b   8.022
_cell_length_c   10.631
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   512.902
_cell_formula_units_Z   4
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
  Ba  Ba0  1  0.750  0.496  0.702  1.0
  Ba  Ba1  1  0.250  0.504  0.298  1.0
  Ba  Ba2  1  0.750  0.996  0.798  1.0
  Ba  Ba3  1  0.250  0.004  0.202  1.0
  Tl  Tl4  1  0.750  0.671  0.073  1.0
  Tl  Tl5  1  0.250  0.329  0.927  1.0
  Tl  Tl6  1  0.750  0.171  0.427  1.0
  Tl  Tl7  1  0.250  0.829  0.573  1.0
  V  V8  1  0.750  0.222  0.080  1.0
  V  V9  1  0.250  0.778  0.920  1.0
  V  V10  1  0.750  0.722  0.420  1.0
  V  V11  1  0.250  0.278  0.580  1.0
  O  O12  1  0.750  0.795  0.575  1.0
  O  O13  1  0.250  0.205  0.425  1.0
  O  O14  1  0.750  0.295  0.925  1.0
  O  O15  1  0.250  0.705  0.075  1.0
  O  O16  1  0.750  0.506  0.427  1.0
  O  O17  1  0.250  0.494  0.573  1.0
  O  O18  1  0.750  0.006  0.073  1.0
  O  O19  1  0.250  0.994  0.927  1.0
  O  O20  1  0.507  0.788  0.344  1.0
  O  O21  1  0.007  0.212  0.656  1.0
  O  O22  1  0.993  0.288  0.156  1.0
  O  O23  1  0.493  0.712  0.844  1.0
  O  O24  1  0.493  0.212  0.656  1.0
  O  O25  1  0.993  0.788  0.344  1.0
  O  O26  1  0.007  0.712  0.844  1.0
  O  O27  1  0.507  0.288  0.156  1.0
[/CIF]
.
The material described by BaVTlO4 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), and four equivalent O(3) atoms. V(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. Tl(1) is bonded in a single-bond geometry to one O(2) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1), one V(1), and one Tl(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(1) atom. is represented by the CIF file [CIF]
data_BaTlVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.014
_cell_length_b   8.022
_cell_length_c   10.631
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   512.902
_cell_formula_units_Z   4
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
  Ba  Ba0  1  0.750  0.496  0.702  1.0
  Ba  Ba1  1  0.250  0.504  0.298  1.0
  Ba  Ba2  1  0.750  0.996  0.798  1.0
  Ba  Ba3  1  0.250  0.004  0.202  1.0
  Tl  Tl4  1  0.750  0.671  0.073  1.0
  Tl  Tl5  1  0.250  0.329  0.927  1.0
  Tl  Tl6  1  0.750  0.171  0.427  1.0
  Tl  Tl7  1  0.250  0.829  0.573  1.0
  V  V8  1  0.750  0.222  0.080  1.0
  V  V9  1  0.250  0.778  0.920  1.0
  V  V10  1  0.750  0.722  0.420  1.0
  V  V11  1  0.250  0.278  0.580  1.0
  O  O12  1  0.750  0.795  0.575  1.0
  O  O13  1  0.250  0.205  0.425  1.0
  O  O14  1  0.750  0.295  0.925  1.0
  O  O15  1  0.250  0.705  0.075  1.0
  O  O16  1  0.750  0.506  0.427  1.0
  O  O17  1  0.250  0.494  0.573  1.0
  O  O18  1  0.750  0.006  0.073  1.0
  O  O19  1  0.250  0.994  0.927  1.0
  O  O20  1  0.507  0.788  0.344  1.0
  O  O21  1  0.007  0.212  0.656  1.0
  O  O22  1  0.993  0.288  0.156  1.0
  O  O23  1  0.493  0.712  0.844  1.0
  O  O24  1  0.493  0.212  0.656  1.0
  O  O25  1  0.993  0.788  0.344  1.0
  O  O26  1  0.007  0.712  0.844  1.0
  O  O27  1  0.507  0.288  0.156  1.0
[/CIF]
.