The material described by ZnCu3(BiO3)4 crystallizes in the cubic Im-3 space group. The structure consists of two 7440-66-6 atoms inside a Cu3(BiO3)4 framework. In the Cu3(BiO3)4 framework, Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Bi(1) is bonded to six equivalent O(1) atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. O(1) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent Bi(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnCu3(BiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.099
_cell_length_b   7.099
_cell_length_c   7.099
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   275.426
_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
  Zn  Zn0  1  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.500  0.000  0.500  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  Bi  Bi4  1  0.000  0.500  0.000  1.0
  Bi  Bi5  1  0.500  0.000  0.000  1.0
  Bi  Bi6  1  0.500  0.500  0.500  1.0
  Bi  Bi7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.322  0.168  0.846  1.0
  O  O9  1  0.678  0.832  0.154  1.0
  O  O10  1  0.678  0.523  0.846  1.0
  O  O11  1  0.477  0.154  0.322  1.0
  O  O12  1  0.154  0.322  0.477  1.0
  O  O13  1  0.846  0.322  0.168  1.0
  O  O14  1  0.832  0.154  0.678  1.0
  O  O15  1  0.846  0.678  0.523  1.0
  O  O16  1  0.322  0.477  0.154  1.0
  O  O17  1  0.523  0.846  0.678  1.0
  O  O18  1  0.154  0.678  0.832  1.0
  O  O19  1  0.168  0.846  0.322  1.0
[/CIF]
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The material described by ZnCu3(BiO3)4 crystallizes in the cubic Im-3 space group. The structure consists of two 7440-66-6 atoms inside a Cu3(BiO3)4 framework. In the Cu3(BiO3)4 framework, Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Bi(1) is bonded to six equivalent O(1) atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. O(1) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent Bi(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnCu3(BiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.099
_cell_length_b   7.099
_cell_length_c   7.099
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   275.426
_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
  Zn  Zn0  1  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.500  0.000  0.500  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  Bi  Bi4  1  0.000  0.500  0.000  1.0
  Bi  Bi5  1  0.500  0.000  0.000  1.0
  Bi  Bi6  1  0.500  0.500  0.500  1.0
  Bi  Bi7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.322  0.168  0.846  1.0
  O  O9  1  0.678  0.832  0.154  1.0
  O  O10  1  0.678  0.523  0.846  1.0
  O  O11  1  0.477  0.154  0.322  1.0
  O  O12  1  0.154  0.322  0.477  1.0
  O  O13  1  0.846  0.322  0.168  1.0
  O  O14  1  0.832  0.154  0.678  1.0
  O  O15  1  0.846  0.678  0.523  1.0
  O  O16  1  0.322  0.477  0.154  1.0
  O  O17  1  0.523  0.846  0.678  1.0
  O  O18  1  0.154  0.678  0.832  1.0
  O  O19  1  0.168  0.846  0.322  1.0
[/CIF]
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