The crystal structure described by Zn3In2O6 is Aluminum carbonitride-like structured and crystallizes in the trigonal R3m space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(5) and three equivalent O(1) atoms to form ZnO4 tetrahedra that share corners with three equivalent In(1)O6 octahedra, corners with six equivalent Zn(1)O4 tetrahedra, and corners with three equivalent In(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. In the second Zn site, Zn(2) is bonded to one O(6) and three equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with three equivalent In(1)O6 octahedra, corners with three equivalent Zn(3)O4 tetrahedra, and corners with six equivalent Zn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. In the third Zn site, Zn(3) is bonded to one O(2) and three equivalent O(4) atoms to form ZnO4 tetrahedra that share corners with three equivalent Zn(2)O4 tetrahedra, corners with six equivalent Zn(3)O4 tetrahedra, and corners with three equivalent In(2)O5 trigonal bipyramids. There are two inequivalent In sites. In the first In site, In(1) is bonded to three equivalent O(5) and three equivalent O(6) atoms to form InO6 octahedra that share corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Zn(2)O4 tetrahedra, and edges with six equivalent In(1)O6 octahedra. In the second In site, In(2) is bonded to one O(1), one O(4), and three equivalent O(3) atoms to form InO5 trigonal bipyramids that share corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Zn(3)O4 tetrahedra, and corners with six equivalent In(2)O5 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Zn(1) and one In(2) atom to form OZn3In tetrahedra that share  a cornercorner with one O(4)Zn3In tetrahedra, corners with three equivalent O(5)ZnIn3 tetrahedra, and corners with six equivalent O(1)Zn3In tetrahedra. In the second O site, O(2) is bonded to one Zn(3) and three equivalent Zn(2) atoms to form OZn4 tetrahedra that share corners with three equivalent O(4)Zn3In tetrahedra, corners with three equivalent O(6)ZnIn3 tetrahedra, and corners with six equivalent O(2)Zn4 tetrahedra. In the third O site, O(3) is bonded in a trigonal planar geometry to three equivalent In(2) atoms. In the fourth O site, O(4) is bonded to three equivalent Zn(3) and one In(2) atom to form OZn3In tetrahedra that share  a cornercorner with one O(1)Zn3In tetrahedra, corners with three equivalent O(2)Zn4 tetrahedra, and corners with six equivalent O(4)Zn3In tetrahedra. In the fifth O site, O(5) is bonded to one Zn(1) and three equivalent In(1) atoms to form distorted OZnIn3 tetrahedra that share corners with three equivalent O(1)Zn3In tetrahedra, corners with three equivalent O(6)ZnIn3 tetrahedra, corners with six equivalent O(5)ZnIn3 tetrahedra, and edges with three equivalent O(6)ZnIn3 tetrahedra. In the sixth O site, O(6) is bonded to one Zn(2) and three equivalent In(1) atoms to form OZnIn3 tetrahedra that share corners with three equivalent O(2)Zn4 tetrahedra, corners with three equivalent O(5)ZnIn3 tetrahedra, corners with six equivalent O(6)ZnIn3 tetrahedra, and edges with three equivalent O(5)ZnIn3 tetrahedra. is represented by the CIF card [CIF]
data_Zn3In2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.303
_cell_length_b   14.303
_cell_length_c   14.303
_cell_angle_alpha   13.881
_cell_angle_beta   13.881
_cell_angle_gamma   13.881
_symmetry_Int_Tables_number   1
_cell_volume   146.553
_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  0.263  0.263  0.263  1.0
  Zn  Zn1  1  0.738  0.738  0.738  1.0
  Zn  Zn2  1  0.131  0.131  0.131  1.0
  In  In3  1  0.001  0.001  0.001  1.0
  In  In4  1  0.863  0.863  0.863  1.0
  O  O5  1  0.915  0.915  0.915  1.0
  O  O6  1  0.084  0.084  0.084  1.0
  O  O7  1  0.194  0.194  0.194  1.0
  O  O8  1  0.810  0.810  0.810  1.0
  O  O9  1  0.309  0.309  0.309  1.0
  O  O10  1  0.691  0.691  0.691  1.0
[/CIF]
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The crystal structure described by Zn3In2O6 is Aluminum carbonitride-like structured and crystallizes in the trigonal R3m space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(5) and three equivalent O(1) atoms to form ZnO4 tetrahedra that share corners with three equivalent In(1)O6 octahedra, corners with six equivalent Zn(1)O4 tetrahedra, and corners with three equivalent In(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. In the second Zn site, Zn(2) is bonded to one O(6) and three equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with three equivalent In(1)O6 octahedra, corners with three equivalent Zn(3)O4 tetrahedra, and corners with six equivalent Zn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. In the third Zn site, Zn(3) is bonded to one O(2) and three equivalent O(4) atoms to form ZnO4 tetrahedra that share corners with three equivalent Zn(2)O4 tetrahedra, corners with six equivalent Zn(3)O4 tetrahedra, and corners with three equivalent In(2)O5 trigonal bipyramids. There are two inequivalent In sites. In the first In site, In(1) is bonded to three equivalent O(5) and three equivalent O(6) atoms to form InO6 octahedra that share corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Zn(2)O4 tetrahedra, and edges with six equivalent In(1)O6 octahedra. In the second In site, In(2) is bonded to one O(1), one O(4), and three equivalent O(3) atoms to form InO5 trigonal bipyramids that share corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Zn(3)O4 tetrahedra, and corners with six equivalent In(2)O5 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Zn(1) and one In(2) atom to form OZn3In tetrahedra that share  a cornercorner with one O(4)Zn3In tetrahedra, corners with three equivalent O(5)ZnIn3 tetrahedra, and corners with six equivalent O(1)Zn3In tetrahedra. In the second O site, O(2) is bonded to one Zn(3) and three equivalent Zn(2) atoms to form OZn4 tetrahedra that share corners with three equivalent O(4)Zn3In tetrahedra, corners with three equivalent O(6)ZnIn3 tetrahedra, and corners with six equivalent O(2)Zn4 tetrahedra. In the third O site, O(3) is bonded in a trigonal planar geometry to three equivalent In(2) atoms. In the fourth O site, O(4) is bonded to three equivalent Zn(3) and one In(2) atom to form OZn3In tetrahedra that share  a cornercorner with one O(1)Zn3In tetrahedra, corners with three equivalent O(2)Zn4 tetrahedra, and corners with six equivalent O(4)Zn3In tetrahedra. In the fifth O site, O(5) is bonded to one Zn(1) and three equivalent In(1) atoms to form distorted OZnIn3 tetrahedra that share corners with three equivalent O(1)Zn3In tetrahedra, corners with three equivalent O(6)ZnIn3 tetrahedra, corners with six equivalent O(5)ZnIn3 tetrahedra, and edges with three equivalent O(6)ZnIn3 tetrahedra. In the sixth O site, O(6) is bonded to one Zn(2) and three equivalent In(1) atoms to form OZnIn3 tetrahedra that share corners with three equivalent O(2)Zn4 tetrahedra, corners with three equivalent O(5)ZnIn3 tetrahedra, corners with six equivalent O(6)ZnIn3 tetrahedra, and edges with three equivalent O(5)ZnIn3 tetrahedra. is represented by the CIF card [CIF]
data_Zn3In2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.303
_cell_length_b   14.303
_cell_length_c   14.303
_cell_angle_alpha   13.881
_cell_angle_beta   13.881
_cell_angle_gamma   13.881
_symmetry_Int_Tables_number   1
_cell_volume   146.553
_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  0.263  0.263  0.263  1.0
  Zn  Zn1  1  0.738  0.738  0.738  1.0
  Zn  Zn2  1  0.131  0.131  0.131  1.0
  In  In3  1  0.001  0.001  0.001  1.0
  In  In4  1  0.863  0.863  0.863  1.0
  O  O5  1  0.915  0.915  0.915  1.0
  O  O6  1  0.084  0.084  0.084  1.0
  O  O7  1  0.194  0.194  0.194  1.0
  O  O8  1  0.810  0.810  0.810  1.0
  O  O9  1  0.309  0.309  0.309  1.0
  O  O10  1  0.691  0.691  0.691  1.0
[/CIF]
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