The structure described by Ba4Cu3SeO6 crystallizes in the cubic Im-3m space group. Ba(1) is bonded to two equivalent Se(1) and six equivalent O(1) atoms to form a mixture of distorted corner and face-sharing BaSe2O6 hexagonal bipyramids. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Se(1) is bonded in a body-centered cubic geometry to eight equivalent Ba(1) atoms. O(1) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form a mixture of corner and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4Cu3SeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.875
_cell_length_b   6.875
_cell_length_c   6.875
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   250.099
_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  0.500  0.000  1.0
  Ba  Ba1  1  0.500  0.000  0.000  1.0
  Ba  Ba2  1  0.000  0.000  0.500  1.0
  Ba  Ba3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.000  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Se  Se7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.250  0.750  0.500  1.0
  O  O9  1  0.750  0.250  0.500  1.0
  O  O10  1  0.500  0.250  0.750  1.0
  O  O11  1  0.500  0.750  0.250  1.0
  O  O12  1  0.250  0.500  0.750  1.0
  O  O13  1  0.750  0.500  0.250  1.0
[/CIF]
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The structure described by Ba4Cu3SeO6 crystallizes in the cubic Im-3m space group. Ba(1) is bonded to two equivalent Se(1) and six equivalent O(1) atoms to form a mixture of distorted corner and face-sharing BaSe2O6 hexagonal bipyramids. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Se(1) is bonded in a body-centered cubic geometry to eight equivalent Ba(1) atoms. O(1) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form a mixture of corner and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4Cu3SeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.875
_cell_length_b   6.875
_cell_length_c   6.875
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   250.099
_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  0.500  0.000  1.0
  Ba  Ba1  1  0.500  0.000  0.000  1.0
  Ba  Ba2  1  0.000  0.000  0.500  1.0
  Ba  Ba3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.000  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Se  Se7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.250  0.750  0.500  1.0
  O  O9  1  0.750  0.250  0.500  1.0
  O  O10  1  0.500  0.250  0.750  1.0
  O  O11  1  0.500  0.750  0.250  1.0
  O  O12  1  0.250  0.500  0.750  1.0
  O  O13  1  0.750  0.500  0.250  1.0
[/CIF]
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