The material structure described by Ba2TiO4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Ti(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Ti(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Ti(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Ti(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Ti(1) atom. is represented by the CIF file [CIF]
data_Ba2TiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.728
_cell_length_b   6.174
_cell_length_c   11.919
_cell_angle_alpha   62.529
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   504.553
_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  0.999  0.975  0.301  1.0
  Ba  Ba1  1  0.499  0.025  0.199  1.0
  Ba  Ba2  1  0.001  0.025  0.699  1.0
  Ba  Ba3  1  0.501  0.975  0.801  1.0
  Ba  Ba4  1  0.658  0.307  0.425  1.0
  Ba  Ba5  1  0.158  0.693  0.075  1.0
  Ba  Ba6  1  0.342  0.693  0.575  1.0
  Ba  Ba7  1  0.842  0.307  0.925  1.0
  Ti  Ti8  1  0.220  0.344  0.417  1.0
  Ti  Ti9  1  0.720  0.656  0.083  1.0
  Ti  Ti10  1  0.780  0.656  0.583  1.0
  Ti  Ti11  1  0.280  0.344  0.917  1.0
  O  O12  1  0.320  0.259  0.571  1.0
  O  O13  1  0.820  0.741  0.929  1.0
  O  O14  1  0.680  0.741  0.429  1.0
  O  O15  1  0.180  0.259  0.071  1.0
  O  O16  1  0.325  0.145  0.361  1.0
  O  O17  1  0.825  0.855  0.139  1.0
  O  O18  1  0.675  0.855  0.639  1.0
  O  O19  1  0.175  0.145  0.861  1.0
  O  O20  1  0.260  0.667  0.311  1.0
  O  O21  1  0.760  0.333  0.189  1.0
  O  O22  1  0.740  0.333  0.689  1.0
  O  O23  1  0.240  0.667  0.811  1.0
  O  O24  1  0.008  0.721  0.566  1.0
  O  O25  1  0.508  0.279  0.934  1.0
  O  O26  1  0.992  0.279  0.434  1.0
  O  O27  1  0.492  0.721  0.066  1.0
[/CIF]
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The material structure described by Ba2TiO4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Ti(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Ti(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Ti(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Ti(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Ti(1) atom. is represented by the CIF file [CIF]
data_Ba2TiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.728
_cell_length_b   6.174
_cell_length_c   11.919
_cell_angle_alpha   62.529
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   504.553
_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  0.999  0.975  0.301  1.0
  Ba  Ba1  1  0.499  0.025  0.199  1.0
  Ba  Ba2  1  0.001  0.025  0.699  1.0
  Ba  Ba3  1  0.501  0.975  0.801  1.0
  Ba  Ba4  1  0.658  0.307  0.425  1.0
  Ba  Ba5  1  0.158  0.693  0.075  1.0
  Ba  Ba6  1  0.342  0.693  0.575  1.0
  Ba  Ba7  1  0.842  0.307  0.925  1.0
  Ti  Ti8  1  0.220  0.344  0.417  1.0
  Ti  Ti9  1  0.720  0.656  0.083  1.0
  Ti  Ti10  1  0.780  0.656  0.583  1.0
  Ti  Ti11  1  0.280  0.344  0.917  1.0
  O  O12  1  0.320  0.259  0.571  1.0
  O  O13  1  0.820  0.741  0.929  1.0
  O  O14  1  0.680  0.741  0.429  1.0
  O  O15  1  0.180  0.259  0.071  1.0
  O  O16  1  0.325  0.145  0.361  1.0
  O  O17  1  0.825  0.855  0.139  1.0
  O  O18  1  0.675  0.855  0.639  1.0
  O  O19  1  0.175  0.145  0.861  1.0
  O  O20  1  0.260  0.667  0.311  1.0
  O  O21  1  0.760  0.333  0.189  1.0
  O  O22  1  0.740  0.333  0.689  1.0
  O  O23  1  0.240  0.667  0.811  1.0
  O  O24  1  0.008  0.721  0.566  1.0
  O  O25  1  0.508  0.279  0.934  1.0
  O  O26  1  0.992  0.279  0.434  1.0
  O  O27  1  0.492  0.721  0.066  1.0
[/CIF]
.