The material described by Ba2CoO4 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 9-coordinate geometry to one O(4), two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. Co(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), three equivalent Ba(2), and one Co(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 Co(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), and one Co(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 Co(1) atom. is represented by the CIF card [CIF]
data_Ba2CoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.666
_cell_length_b   5.993
_cell_length_c   11.815
_cell_angle_alpha   61.970
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   479.145
_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  0.005  0.957  0.310  1.0
  Ba  Ba1  1  0.505  0.043  0.190  1.0
  Ba  Ba2  1  0.995  0.043  0.690  1.0
  Ba  Ba3  1  0.495  0.957  0.810  1.0
  Ba  Ba4  1  0.650  0.322  0.419  1.0
  Ba  Ba5  1  0.150  0.678  0.081  1.0
  Ba  Ba6  1  0.350  0.678  0.581  1.0
  Ba  Ba7  1  0.850  0.322  0.919  1.0
  Co  Co8  1  0.224  0.336  0.418  1.0
  Co  Co9  1  0.724  0.664  0.082  1.0
  Co  Co10  1  0.776  0.664  0.582  1.0
  Co  Co11  1  0.276  0.336  0.918  1.0
  O  O12  1  0.318  0.230  0.576  1.0
  O  O13  1  0.818  0.770  0.924  1.0
  O  O14  1  0.682  0.770  0.424  1.0
  O  O15  1  0.182  0.230  0.076  1.0
  O  O16  1  0.326  0.138  0.361  1.0
  O  O17  1  0.826  0.862  0.139  1.0
  O  O18  1  0.674  0.862  0.639  1.0
  O  O19  1  0.174  0.138  0.861  1.0
  O  O20  1  0.285  0.659  0.322  1.0
  O  O21  1  0.785  0.341  0.178  1.0
  O  O22  1  0.715  0.341  0.678  1.0
  O  O23  1  0.215  0.659  0.822  1.0
  O  O24  1  0.506  0.302  0.922  1.0
  O  O25  1  0.006  0.698  0.578  1.0
  O  O26  1  0.494  0.698  0.078  1.0
  O  O27  1  0.994  0.302  0.422  1.0
[/CIF]
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The material described by Ba2CoO4 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 9-coordinate geometry to one O(4), two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. Co(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), three equivalent Ba(2), and one Co(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 Co(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), and one Co(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 Co(1) atom. is represented by the CIF card [CIF]
data_Ba2CoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.666
_cell_length_b   5.993
_cell_length_c   11.815
_cell_angle_alpha   61.970
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   479.145
_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  0.005  0.957  0.310  1.0
  Ba  Ba1  1  0.505  0.043  0.190  1.0
  Ba  Ba2  1  0.995  0.043  0.690  1.0
  Ba  Ba3  1  0.495  0.957  0.810  1.0
  Ba  Ba4  1  0.650  0.322  0.419  1.0
  Ba  Ba5  1  0.150  0.678  0.081  1.0
  Ba  Ba6  1  0.350  0.678  0.581  1.0
  Ba  Ba7  1  0.850  0.322  0.919  1.0
  Co  Co8  1  0.224  0.336  0.418  1.0
  Co  Co9  1  0.724  0.664  0.082  1.0
  Co  Co10  1  0.776  0.664  0.582  1.0
  Co  Co11  1  0.276  0.336  0.918  1.0
  O  O12  1  0.318  0.230  0.576  1.0
  O  O13  1  0.818  0.770  0.924  1.0
  O  O14  1  0.682  0.770  0.424  1.0
  O  O15  1  0.182  0.230  0.076  1.0
  O  O16  1  0.326  0.138  0.361  1.0
  O  O17  1  0.826  0.862  0.139  1.0
  O  O18  1  0.674  0.862  0.639  1.0
  O  O19  1  0.174  0.138  0.861  1.0
  O  O20  1  0.285  0.659  0.322  1.0
  O  O21  1  0.785  0.341  0.178  1.0
  O  O22  1  0.715  0.341  0.678  1.0
  O  O23  1  0.215  0.659  0.822  1.0
  O  O24  1  0.506  0.302  0.922  1.0
  O  O25  1  0.006  0.698  0.578  1.0
  O  O26  1  0.494  0.698  0.078  1.0
  O  O27  1  0.994  0.302  0.422  1.0
[/CIF]
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