The material described by BaCu3O4 crystallizes in the orthorhombic Cmmm space group. Ba(1) is bonded in a distorted body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to two equivalent Ba(1), one Cu(1), and two equivalent Cu(2) atoms to form a mixture of distorted corner, face, and edge-sharing OBa2Cu3 trigonal bipyramids. is represented by the CIF card [CIF]
data_BaCu3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.148
_cell_length_b   6.148
_cell_length_c   3.987
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   126.685
_symmetry_Int_Tables_number   1
_cell_volume   120.855
_cell_formula_units_Z   1
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  0.000  0.000  0.500  1.0
  Cu  Cu1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.753  0.247  0.000  1.0
  Cu  Cu3  1  0.247  0.753  0.000  1.0
  O  O4  1  0.130  0.386  0.000  1.0
  O  O5  1  0.870  0.614  0.000  1.0
  O  O6  1  0.386  0.130  0.000  1.0
  O  O7  1  0.614  0.870  0.000  1.0
[/CIF]
.
The material described by BaCu3O4 crystallizes in the orthorhombic Cmmm space group. Ba(1) is bonded in a distorted body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to two equivalent Ba(1), one Cu(1), and two equivalent Cu(2) atoms to form a mixture of distorted corner, face, and edge-sharing OBa2Cu3 trigonal bipyramids. is represented by the CIF card [CIF]
data_BaCu3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.148
_cell_length_b   6.148
_cell_length_c   3.987
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   126.685
_symmetry_Int_Tables_number   1
_cell_volume   120.855
_cell_formula_units_Z   1
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  0.000  0.000  0.500  1.0
  Cu  Cu1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.753  0.247  0.000  1.0
  Cu  Cu3  1  0.247  0.753  0.000  1.0
  O  O4  1  0.130  0.386  0.000  1.0
  O  O5  1  0.870  0.614  0.000  1.0
  O  O6  1  0.386  0.130  0.000  1.0
  O  O7  1  0.614  0.870  0.000  1.0
[/CIF]
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