The material structure described by Ba3TiO5 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(2) and eight equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Ti(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), and one Ti(1) atom. In the second O site, O(2) 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°. is represented by the CIF file [CIF]
data_Ba3TiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.918
_cell_length_b   7.918
_cell_length_c   7.918
_cell_angle_alpha   124.669
_cell_angle_beta   124.668
_cell_angle_gamma   82.087
_symmetry_Int_Tables_number   1
_cell_volume   322.915
_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  0.250  0.250  0.000  1.0
  Ba  Ba1  1  0.750  0.750  0.000  1.0
  Ba  Ba2  1  0.179  0.679  0.857  1.0
  Ba  Ba3  1  0.821  0.321  0.143  1.0
  Ba  Ba4  1  0.679  0.821  0.500  1.0
  Ba  Ba5  1  0.321  0.179  0.500  1.0
  Ti  Ti6  1  0.750  0.250  0.500  1.0
  Ti  Ti7  1  0.250  0.750  0.500  1.0
  O  O8  1  0.796  0.296  0.778  1.0
  O  O9  1  0.204  0.704  0.222  1.0
  O  O10  1  0.518  0.018  0.222  1.0
  O  O11  1  0.296  0.518  0.500  1.0
  O  O12  1  0.982  0.204  0.500  1.0
  O  O13  1  0.482  0.982  0.778  1.0
  O  O14  1  0.704  0.482  0.500  1.0
  O  O15  1  0.018  0.796  0.500  1.0
  O  O16  1  1.000  1.000  0.000  1.0
  O  O17  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by Ba3TiO5 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(2) and eight equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Ti(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), and one Ti(1) atom. In the second O site, O(2) 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°. is represented by the CIF file [CIF]
data_Ba3TiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.918
_cell_length_b   7.918
_cell_length_c   7.918
_cell_angle_alpha   124.669
_cell_angle_beta   124.668
_cell_angle_gamma   82.087
_symmetry_Int_Tables_number   1
_cell_volume   322.915
_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  0.250  0.250  0.000  1.0
  Ba  Ba1  1  0.750  0.750  0.000  1.0
  Ba  Ba2  1  0.179  0.679  0.857  1.0
  Ba  Ba3  1  0.821  0.321  0.143  1.0
  Ba  Ba4  1  0.679  0.821  0.500  1.0
  Ba  Ba5  1  0.321  0.179  0.500  1.0
  Ti  Ti6  1  0.750  0.250  0.500  1.0
  Ti  Ti7  1  0.250  0.750  0.500  1.0
  O  O8  1  0.796  0.296  0.778  1.0
  O  O9  1  0.204  0.704  0.222  1.0
  O  O10  1  0.518  0.018  0.222  1.0
  O  O11  1  0.296  0.518  0.500  1.0
  O  O12  1  0.982  0.204  0.500  1.0
  O  O13  1  0.482  0.982  0.778  1.0
  O  O14  1  0.704  0.482  0.500  1.0
  O  O15  1  0.018  0.796  0.500  1.0
  O  O16  1  1.000  1.000  0.000  1.0
  O  O17  1  0.500  0.500  0.000  1.0
[/CIF]
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