The material structure described by Ba4Ce(CuO3)3 crystallizes in the cubic Pm-3n space group. Ba(1) is bonded in a distorted q6 geometry to three equivalent O(1) and six equivalent O(2) atoms. Ce(1) is bonded in an octahedral geometry to six equivalent O(2) atoms. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form OBa4Cu2 octahedra that share corners with eight equivalent O(2)Ba4CeCu octahedra, corners with ten equivalent O(1)Ba4Cu2 octahedra, edges with four equivalent O(2)Ba4CeCu octahedra, and faces with four equivalent O(2)Ba4CeCu octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second O site, O(2) is bonded to four equivalent Ba(1), one Ce(1), and one Cu(1) atom to form distorted OBa4CeCu octahedra that share corners with four equivalent O(1)Ba4Cu2 octahedra, corners with fourteen equivalent O(2)Ba4CeCu octahedra, edges with two equivalent O(1)Ba4Cu2 octahedra, faces with two equivalent O(1)Ba4Cu2 octahedra, and faces with four equivalent O(2)Ba4CeCu octahedra. The corner-sharing octahedral tilt angles range from 0-65°. is represented by the CIF file [CIF]
data_Ba4Ce(CuO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.230
_cell_length_b   8.230
_cell_length_c   8.230
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   557.500
_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  0.250  0.250  0.250  1.0
  Ba  Ba1  1  0.750  0.750  0.250  1.0
  Ba  Ba2  1  0.750  0.250  0.750  1.0
  Ba  Ba3  1  0.250  0.750  0.750  1.0
  Ba  Ba4  1  0.250  0.750  0.250  1.0
  Ba  Ba5  1  0.750  0.250  0.250  1.0
  Ba  Ba6  1  0.250  0.250  0.750  1.0
  Ba  Ba7  1  0.750  0.750  0.750  1.0
  Ce  Ce8  1  0.500  0.500  0.500  1.0
  Ce  Ce9  1  0.000  0.000  0.000  1.0
  Cu  Cu10  1  0.500  0.000  0.500  1.0
  Cu  Cu11  1  0.500  0.000  0.000  1.0
  Cu  Cu12  1  0.000  0.500  0.000  1.0
  Cu  Cu13  1  0.000  0.000  0.500  1.0
  Cu  Cu14  1  0.500  0.500  0.000  1.0
  Cu  Cu15  1  0.000  0.500  0.500  1.0
  O  O16  1  0.000  0.500  0.250  1.0
  O  O17  1  0.500  0.500  0.230  1.0
  O  O18  1  0.230  0.500  0.500  1.0
  O  O19  1  0.500  0.750  0.000  1.0
  O  O20  1  0.250  0.000  0.500  1.0
  O  O21  1  0.750  0.000  0.500  1.0
  O  O22  1  0.500  0.250  0.000  1.0
  O  O23  1  0.000  0.000  0.270  1.0
  O  O24  1  0.000  0.000  0.730  1.0
  O  O25  1  0.000  0.270  0.000  1.0
  O  O26  1  0.500  0.770  0.500  1.0
  O  O27  1  0.270  0.000  0.000  1.0
  O  O28  1  0.730  0.000  0.000  1.0
  O  O29  1  0.500  0.230  0.500  1.0
  O  O30  1  0.000  0.500  0.750  1.0
  O  O31  1  0.500  0.500  0.770  1.0
  O  O32  1  0.770  0.500  0.500  1.0
  O  O33  1  0.000  0.730  0.000  1.0
[/CIF]
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The material structure described by Ba4Ce(CuO3)3 crystallizes in the cubic Pm-3n space group. Ba(1) is bonded in a distorted q6 geometry to three equivalent O(1) and six equivalent O(2) atoms. Ce(1) is bonded in an octahedral geometry to six equivalent O(2) atoms. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form OBa4Cu2 octahedra that share corners with eight equivalent O(2)Ba4CeCu octahedra, corners with ten equivalent O(1)Ba4Cu2 octahedra, edges with four equivalent O(2)Ba4CeCu octahedra, and faces with four equivalent O(2)Ba4CeCu octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second O site, O(2) is bonded to four equivalent Ba(1), one Ce(1), and one Cu(1) atom to form distorted OBa4CeCu octahedra that share corners with four equivalent O(1)Ba4Cu2 octahedra, corners with fourteen equivalent O(2)Ba4CeCu octahedra, edges with two equivalent O(1)Ba4Cu2 octahedra, faces with two equivalent O(1)Ba4Cu2 octahedra, and faces with four equivalent O(2)Ba4CeCu octahedra. The corner-sharing octahedral tilt angles range from 0-65°. is represented by the CIF file [CIF]
data_Ba4Ce(CuO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.230
_cell_length_b   8.230
_cell_length_c   8.230
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   557.500
_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  0.250  0.250  0.250  1.0
  Ba  Ba1  1  0.750  0.750  0.250  1.0
  Ba  Ba2  1  0.750  0.250  0.750  1.0
  Ba  Ba3  1  0.250  0.750  0.750  1.0
  Ba  Ba4  1  0.250  0.750  0.250  1.0
  Ba  Ba5  1  0.750  0.250  0.250  1.0
  Ba  Ba6  1  0.250  0.250  0.750  1.0
  Ba  Ba7  1  0.750  0.750  0.750  1.0
  Ce  Ce8  1  0.500  0.500  0.500  1.0
  Ce  Ce9  1  0.000  0.000  0.000  1.0
  Cu  Cu10  1  0.500  0.000  0.500  1.0
  Cu  Cu11  1  0.500  0.000  0.000  1.0
  Cu  Cu12  1  0.000  0.500  0.000  1.0
  Cu  Cu13  1  0.000  0.000  0.500  1.0
  Cu  Cu14  1  0.500  0.500  0.000  1.0
  Cu  Cu15  1  0.000  0.500  0.500  1.0
  O  O16  1  0.000  0.500  0.250  1.0
  O  O17  1  0.500  0.500  0.230  1.0
  O  O18  1  0.230  0.500  0.500  1.0
  O  O19  1  0.500  0.750  0.000  1.0
  O  O20  1  0.250  0.000  0.500  1.0
  O  O21  1  0.750  0.000  0.500  1.0
  O  O22  1  0.500  0.250  0.000  1.0
  O  O23  1  0.000  0.000  0.270  1.0
  O  O24  1  0.000  0.000  0.730  1.0
  O  O25  1  0.000  0.270  0.000  1.0
  O  O26  1  0.500  0.770  0.500  1.0
  O  O27  1  0.270  0.000  0.000  1.0
  O  O28  1  0.730  0.000  0.000  1.0
  O  O29  1  0.500  0.230  0.500  1.0
  O  O30  1  0.000  0.500  0.750  1.0
  O  O31  1  0.500  0.500  0.770  1.0
  O  O32  1  0.770  0.500  0.500  1.0
  O  O33  1  0.000  0.730  0.000  1.0
[/CIF]
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