The material structure described by BaCu4O7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded to six equivalent O(1) and six equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, edges with three equivalent Cu(2)O4 tetrahedra, and edges with nine equivalent Cu(1)O4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form CuO4 tetrahedra that share corners with two equivalent Cu(2)O4 tetrahedra, corners with four equivalent Cu(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. In the second Cu site, Cu(2) is bonded to one O(2) and three equivalent O(1) atoms to form CuO4 tetrahedra that share corners with six equivalent Cu(1)O4 tetrahedra and edges with three equivalent Ba(1)O12 cuboctahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Ba(1), one Cu(1), and one Cu(2) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Cu(2) and three equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1) and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_BaCu4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.396
_cell_length_b   6.396
_cell_length_c   10.321
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   365.654
_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  0.667  0.333  0.493  1.0
  Ba  Ba1  1  0.333  0.667  0.993  1.0
  Cu  Cu2  1  0.830  0.170  0.190  1.0
  Cu  Cu3  1  0.661  0.830  0.690  1.0
  Cu  Cu4  1  0.170  0.339  0.690  1.0
  Cu  Cu5  1  0.830  0.661  0.190  1.0
  Cu  Cu6  1  0.339  0.170  0.190  1.0
  Cu  Cu7  1  0.170  0.830  0.690  1.0
  Cu  Cu8  1  0.000  0.000  0.437  1.0
  Cu  Cu9  1  0.000  0.000  0.937  1.0
  O  O10  1  0.848  0.152  0.013  1.0
  O  O11  1  0.697  0.848  0.513  1.0
  O  O12  1  0.152  0.303  0.513  1.0
  O  O13  1  0.848  0.697  0.013  1.0
  O  O14  1  0.303  0.152  0.013  1.0
  O  O15  1  0.152  0.848  0.513  1.0
  O  O16  1  0.000  0.000  0.753  1.0
  O  O17  1  0.000  0.000  0.253  1.0
  O  O18  1  0.519  0.481  0.254  1.0
  O  O19  1  0.037  0.519  0.754  1.0
  O  O20  1  0.481  0.963  0.754  1.0
  O  O21  1  0.519  0.037  0.254  1.0
  O  O22  1  0.481  0.519  0.754  1.0
  O  O23  1  0.963  0.481  0.254  1.0
[/CIF]
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The material structure described by BaCu4O7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded to six equivalent O(1) and six equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, edges with three equivalent Cu(2)O4 tetrahedra, and edges with nine equivalent Cu(1)O4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form CuO4 tetrahedra that share corners with two equivalent Cu(2)O4 tetrahedra, corners with four equivalent Cu(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. In the second Cu site, Cu(2) is bonded to one O(2) and three equivalent O(1) atoms to form CuO4 tetrahedra that share corners with six equivalent Cu(1)O4 tetrahedra and edges with three equivalent Ba(1)O12 cuboctahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Ba(1), one Cu(1), and one Cu(2) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Cu(2) and three equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1) and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_BaCu4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.396
_cell_length_b   6.396
_cell_length_c   10.321
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   365.654
_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  0.667  0.333  0.493  1.0
  Ba  Ba1  1  0.333  0.667  0.993  1.0
  Cu  Cu2  1  0.830  0.170  0.190  1.0
  Cu  Cu3  1  0.661  0.830  0.690  1.0
  Cu  Cu4  1  0.170  0.339  0.690  1.0
  Cu  Cu5  1  0.830  0.661  0.190  1.0
  Cu  Cu6  1  0.339  0.170  0.190  1.0
  Cu  Cu7  1  0.170  0.830  0.690  1.0
  Cu  Cu8  1  0.000  0.000  0.437  1.0
  Cu  Cu9  1  0.000  0.000  0.937  1.0
  O  O10  1  0.848  0.152  0.013  1.0
  O  O11  1  0.697  0.848  0.513  1.0
  O  O12  1  0.152  0.303  0.513  1.0
  O  O13  1  0.848  0.697  0.013  1.0
  O  O14  1  0.303  0.152  0.013  1.0
  O  O15  1  0.152  0.848  0.513  1.0
  O  O16  1  0.000  0.000  0.753  1.0
  O  O17  1  0.000  0.000  0.253  1.0
  O  O18  1  0.519  0.481  0.254  1.0
  O  O19  1  0.037  0.519  0.754  1.0
  O  O20  1  0.481  0.963  0.754  1.0
  O  O21  1  0.519  0.037  0.254  1.0
  O  O22  1  0.481  0.519  0.754  1.0
  O  O23  1  0.963  0.481  0.254  1.0
[/CIF]
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