The material described by Zn2Bi3O8 is beta indium sulfide-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZnO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra, corners with three equivalent Zn(2)O4 trigonal pyramids, and edges with three equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second Zn site, Zn(2) is bonded to one O(4) and three equivalent O(2) atoms to form ZnO4 trigonal pyramids that share corners with three equivalent Zn(1)O6 octahedra and corners with nine equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-66°. Bi(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form BiO6 octahedra that share corners with two equivalent Zn(1)O6 octahedra, corners with three equivalent Zn(2)O4 trigonal pyramids,  an edgeedge with one Zn(1)O6 octahedra, and edges with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Zn(1) and two equivalent Bi(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Zn(1), one Zn(2), and two equivalent Bi(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal pyramidal geometry to one Zn(2) and three equivalent Bi(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn2Bi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.779
_cell_length_b   6.779
_cell_length_c   9.614
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   382.604
_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  0.667  0.333  0.040  1.0
  Zn  Zn1  1  0.333  0.667  0.540  1.0
  Zn  Zn2  1  0.667  0.333  0.402  1.0
  Zn  Zn3  1  0.333  0.667  0.902  1.0
  Bi  Bi4  1  0.668  0.834  0.242  1.0
  Bi  Bi5  1  0.834  0.166  0.742  1.0
  Bi  Bi6  1  0.166  0.332  0.242  1.0
  Bi  Bi7  1  0.834  0.668  0.742  1.0
  Bi  Bi8  1  0.332  0.166  0.742  1.0
  Bi  Bi9  1  0.166  0.834  0.242  1.0
  O  O10  1  0.826  0.174  0.138  1.0
  O  O11  1  0.652  0.826  0.638  1.0
  O  O12  1  0.174  0.348  0.638  1.0
  O  O13  1  0.826  0.652  0.138  1.0
  O  O14  1  0.348  0.174  0.138  1.0
  O  O15  1  0.174  0.826  0.638  1.0
  O  O16  1  0.513  0.487  0.881  1.0
  O  O17  1  0.027  0.513  0.381  1.0
  O  O18  1  0.487  0.973  0.381  1.0
  O  O19  1  0.513  0.027  0.881  1.0
  O  O20  1  0.000  0.000  0.354  1.0
  O  O21  1  0.000  0.000  0.854  1.0
  O  O22  1  0.333  0.667  0.112  1.0
  O  O23  1  0.973  0.487  0.881  1.0
  O  O24  1  0.487  0.513  0.381  1.0
  O  O25  1  0.667  0.333  0.612  1.0
[/CIF]
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The material described by Zn2Bi3O8 is beta indium sulfide-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZnO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra, corners with three equivalent Zn(2)O4 trigonal pyramids, and edges with three equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second Zn site, Zn(2) is bonded to one O(4) and three equivalent O(2) atoms to form ZnO4 trigonal pyramids that share corners with three equivalent Zn(1)O6 octahedra and corners with nine equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-66°. Bi(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form BiO6 octahedra that share corners with two equivalent Zn(1)O6 octahedra, corners with three equivalent Zn(2)O4 trigonal pyramids,  an edgeedge with one Zn(1)O6 octahedra, and edges with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Zn(1) and two equivalent Bi(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Zn(1), one Zn(2), and two equivalent Bi(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal pyramidal geometry to one Zn(2) and three equivalent Bi(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn2Bi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.779
_cell_length_b   6.779
_cell_length_c   9.614
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   382.604
_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  0.667  0.333  0.040  1.0
  Zn  Zn1  1  0.333  0.667  0.540  1.0
  Zn  Zn2  1  0.667  0.333  0.402  1.0
  Zn  Zn3  1  0.333  0.667  0.902  1.0
  Bi  Bi4  1  0.668  0.834  0.242  1.0
  Bi  Bi5  1  0.834  0.166  0.742  1.0
  Bi  Bi6  1  0.166  0.332  0.242  1.0
  Bi  Bi7  1  0.834  0.668  0.742  1.0
  Bi  Bi8  1  0.332  0.166  0.742  1.0
  Bi  Bi9  1  0.166  0.834  0.242  1.0
  O  O10  1  0.826  0.174  0.138  1.0
  O  O11  1  0.652  0.826  0.638  1.0
  O  O12  1  0.174  0.348  0.638  1.0
  O  O13  1  0.826  0.652  0.138  1.0
  O  O14  1  0.348  0.174  0.138  1.0
  O  O15  1  0.174  0.826  0.638  1.0
  O  O16  1  0.513  0.487  0.881  1.0
  O  O17  1  0.027  0.513  0.381  1.0
  O  O18  1  0.487  0.973  0.381  1.0
  O  O19  1  0.513  0.027  0.881  1.0
  O  O20  1  0.000  0.000  0.354  1.0
  O  O21  1  0.000  0.000  0.854  1.0
  O  O22  1  0.333  0.667  0.112  1.0
  O  O23  1  0.973  0.487  0.881  1.0
  O  O24  1  0.487  0.513  0.381  1.0
  O  O25  1  0.667  0.333  0.612  1.0
[/CIF]
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