The material described by ZnBi2O4 crystallizes in the orthorhombic Cmcm space group. Zn(1) is bonded in a distorted water-like geometry to two equivalent O(2) and four equivalent O(1) atoms. Bi(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-76°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Zn(1) and three equivalent Bi(1) atoms. In the second O site, O(2) is bonded to two equivalent Zn(1) and two equivalent Bi(1) atoms to form corner-sharing OZn2Bi2 tetrahedra. In the third O site, O(3) is bonded in a square co-planar geometry to four equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_Zn(BiO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.895
_cell_length_b   5.895
_cell_length_c   11.200
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.348
_symmetry_Int_Tables_number   1
_cell_volume   209.986
_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  0.604  0.396  0.750  1.0
  Zn  Zn1  1  0.396  0.604  0.250  1.0
  Bi  Bi2  1  0.133  0.867  0.077  1.0
  Bi  Bi3  1  0.867  0.133  0.923  1.0
  Bi  Bi4  1  0.133  0.867  0.423  1.0
  Bi  Bi5  1  0.867  0.133  0.577  1.0
  O  O6  1  0.779  0.221  0.383  1.0
  O  O7  1  0.221  0.779  0.617  1.0
  O  O8  1  0.221  0.779  0.883  1.0
  O  O9  1  0.779  0.221  0.117  1.0
  O  O10  1  0.998  0.002  0.250  1.0
  O  O11  1  0.002  0.998  0.750  1.0
  O  O12  1  0.500  0.500  0.000  1.0
  O  O13  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by ZnBi2O4 crystallizes in the orthorhombic Cmcm space group. Zn(1) is bonded in a distorted water-like geometry to two equivalent O(2) and four equivalent O(1) atoms. Bi(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-76°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Zn(1) and three equivalent Bi(1) atoms. In the second O site, O(2) is bonded to two equivalent Zn(1) and two equivalent Bi(1) atoms to form corner-sharing OZn2Bi2 tetrahedra. In the third O site, O(3) is bonded in a square co-planar geometry to four equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_Zn(BiO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.895
_cell_length_b   5.895
_cell_length_c   11.200
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.348
_symmetry_Int_Tables_number   1
_cell_volume   209.986
_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  0.604  0.396  0.750  1.0
  Zn  Zn1  1  0.396  0.604  0.250  1.0
  Bi  Bi2  1  0.133  0.867  0.077  1.0
  Bi  Bi3  1  0.867  0.133  0.923  1.0
  Bi  Bi4  1  0.133  0.867  0.423  1.0
  Bi  Bi5  1  0.867  0.133  0.577  1.0
  O  O6  1  0.779  0.221  0.383  1.0
  O  O7  1  0.221  0.779  0.617  1.0
  O  O8  1  0.221  0.779  0.883  1.0
  O  O9  1  0.779  0.221  0.117  1.0
  O  O10  1  0.998  0.002  0.250  1.0
  O  O11  1  0.002  0.998  0.750  1.0
  O  O12  1  0.500  0.500  0.000  1.0
  O  O13  1  0.500  0.500  0.500  1.0
[/CIF]
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