The compound described by Ba3CrO5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1) and eight equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Cr(1) is bonded in a tetrahedral geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles range from 0-32°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3CrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.333
_cell_length_b   7.835
_cell_length_c   7.333
_cell_angle_alpha   117.905
_cell_angle_beta   89.995
_cell_angle_gamma   117.905
_symmetry_Int_Tables_number   1
_cell_volume   315.884
_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
  Ba  Ba0  1  0.750  0.500  0.750  1.0
  Ba  Ba1  1  0.250  0.500  0.250  1.0
  Ba  Ba2  1  0.321  1.000  0.179  1.0
  Ba  Ba3  1  0.679  1.000  0.821  1.0
  Ba  Ba4  1  0.179  0.000  0.679  1.0
  Ba  Ba5  1  0.821  1.000  0.321  1.0
  Cr  Cr6  1  0.250  0.500  0.750  1.0
  Cr  Cr7  1  0.750  0.500  0.250  1.0
  O  O8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.500  1.000  0.500  1.0
  O  O10  1  0.523  0.316  0.023  1.0
  O  O11  1  0.207  0.684  0.707  1.0
  O  O12  1  0.477  0.684  0.977  1.0
  O  O13  1  0.977  0.684  0.207  1.0
  O  O14  1  0.707  0.684  0.477  1.0
  O  O15  1  0.023  0.316  0.793  1.0
  O  O16  1  0.293  0.316  0.523  1.0
  O  O17  1  0.793  0.316  0.293  1.0
[/CIF]
.
The compound described by Ba3CrO5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1) and eight equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Cr(1) is bonded in a tetrahedral geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles range from 0-32°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3CrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.333
_cell_length_b   7.835
_cell_length_c   7.333
_cell_angle_alpha   117.905
_cell_angle_beta   89.995
_cell_angle_gamma   117.905
_symmetry_Int_Tables_number   1
_cell_volume   315.884
_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
  Ba  Ba0  1  0.750  0.500  0.750  1.0
  Ba  Ba1  1  0.250  0.500  0.250  1.0
  Ba  Ba2  1  0.321  1.000  0.179  1.0
  Ba  Ba3  1  0.679  1.000  0.821  1.0
  Ba  Ba4  1  0.179  0.000  0.679  1.0
  Ba  Ba5  1  0.821  1.000  0.321  1.0
  Cr  Cr6  1  0.250  0.500  0.750  1.0
  Cr  Cr7  1  0.750  0.500  0.250  1.0
  O  O8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.500  1.000  0.500  1.0
  O  O10  1  0.523  0.316  0.023  1.0
  O  O11  1  0.207  0.684  0.707  1.0
  O  O12  1  0.477  0.684  0.977  1.0
  O  O13  1  0.977  0.684  0.207  1.0
  O  O14  1  0.707  0.684  0.477  1.0
  O  O15  1  0.023  0.316  0.793  1.0
  O  O16  1  0.293  0.316  0.523  1.0
  O  O17  1  0.793  0.316  0.293  1.0
[/CIF]
.