The crystal structure described by ZnBi2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(3) and three equivalent O(4) atoms to form ZnO4 tetrahedra that share corners with three equivalent Zn(2)O6 octahedra and corners with nine equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-56°. In the second Zn site, Zn(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form ZnO6 octahedra that share corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Bi(1)O4 tetrahedra, and edges with six equivalent Bi(2)O6 octahedra. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(2) and three equivalent O(1) atoms to form BiO4 tetrahedra that share corners with three equivalent Zn(2)O6 octahedra and corners with nine equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-65°. In the second Bi site, Bi(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form BiO6 octahedra that share corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Bi(1)O4 tetrahedra, edges with two equivalent Zn(2)O6 octahedra, and edges with four equivalent Bi(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Zn(2), one Bi(1), and two equivalent Bi(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to one Bi(1) and three equivalent Bi(2) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Zn(1) and three equivalent Bi(2) atoms. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Zn(1), one Zn(2), and two equivalent Bi(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn(BiO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.739
_cell_length_b   6.739
_cell_length_c   6.739
_cell_angle_alpha   62.123
_cell_angle_beta   62.123
_cell_angle_gamma   62.123
_symmetry_Int_Tables_number   1
_cell_volume   226.627
_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
  Zn  Zn0  1  0.998  0.998  0.998  1.0
  Zn  Zn1  1  0.376  0.376  0.376  1.0
  Bi  Bi2  1  0.757  0.757  0.757  1.0
  Bi  Bi3  1  0.883  0.373  0.373  1.0
  Bi  Bi4  1  0.373  0.373  0.883  1.0
  Bi  Bi5  1  0.373  0.883  0.373  1.0
  O  O6  1  0.600  0.162  0.600  1.0
  O  O7  1  0.600  0.600  0.162  1.0
  O  O8  1  0.162  0.600  0.600  1.0
  O  O9  1  0.622  0.622  0.622  1.0
  O  O10  1  0.124  0.124  0.124  1.0
  O  O11  1  0.622  0.130  0.130  1.0
  O  O12  1  0.130  0.130  0.622  1.0
  O  O13  1  0.130  0.622  0.130  1.0
[/CIF]
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The crystal structure described by ZnBi2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(3) and three equivalent O(4) atoms to form ZnO4 tetrahedra that share corners with three equivalent Zn(2)O6 octahedra and corners with nine equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-56°. In the second Zn site, Zn(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form ZnO6 octahedra that share corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Bi(1)O4 tetrahedra, and edges with six equivalent Bi(2)O6 octahedra. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(2) and three equivalent O(1) atoms to form BiO4 tetrahedra that share corners with three equivalent Zn(2)O6 octahedra and corners with nine equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-65°. In the second Bi site, Bi(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form BiO6 octahedra that share corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Bi(1)O4 tetrahedra, edges with two equivalent Zn(2)O6 octahedra, and edges with four equivalent Bi(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Zn(2), one Bi(1), and two equivalent Bi(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to one Bi(1) and three equivalent Bi(2) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Zn(1) and three equivalent Bi(2) atoms. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Zn(1), one Zn(2), and two equivalent Bi(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn(BiO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.739
_cell_length_b   6.739
_cell_length_c   6.739
_cell_angle_alpha   62.123
_cell_angle_beta   62.123
_cell_angle_gamma   62.123
_symmetry_Int_Tables_number   1
_cell_volume   226.627
_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
  Zn  Zn0  1  0.998  0.998  0.998  1.0
  Zn  Zn1  1  0.376  0.376  0.376  1.0
  Bi  Bi2  1  0.757  0.757  0.757  1.0
  Bi  Bi3  1  0.883  0.373  0.373  1.0
  Bi  Bi4  1  0.373  0.373  0.883  1.0
  Bi  Bi5  1  0.373  0.883  0.373  1.0
  O  O6  1  0.600  0.162  0.600  1.0
  O  O7  1  0.600  0.600  0.162  1.0
  O  O8  1  0.162  0.600  0.600  1.0
  O  O9  1  0.622  0.622  0.622  1.0
  O  O10  1  0.124  0.124  0.124  1.0
  O  O11  1  0.622  0.130  0.130  1.0
  O  O12  1  0.130  0.130  0.622  1.0
  O  O13  1  0.130  0.622  0.130  1.0
[/CIF]
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