The structure described by Zn4In2O7 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(2) and three equivalent O(1) atoms to form ZnO4 tetrahedra that share corners with three equivalent In(1)O6 octahedra, corners with three equivalent Zn(2)O4 tetrahedra, and corners with six equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. In the second Zn site, Zn(2) is bonded to one O(1) and three equivalent O(3) atoms to form ZnO4 tetrahedra that share corners with three equivalent Zn(1)O4 tetrahedra, corners with six equivalent Zn(2)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 six equivalent O(2) atoms to form InO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra and edges with six equivalent In(1)O6 octahedra. In the second In site, In(2) is bonded to two equivalent O(3) and three equivalent O(4) atoms to form InO5 trigonal bipyramids that share corners with six equivalent Zn(2)O4 tetrahedra and corners with six equivalent In(2)O5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Zn(2) and three equivalent Zn(1) atoms to form OZn4 tetrahedra that share corners with three equivalent O(3)Zn3In tetrahedra, corners with three equivalent O(2)ZnIn3 tetrahedra, and corners with six equivalent O(1)Zn4 tetrahedra. In the second O site, O(2) 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)Zn4 tetrahedra, corners with nine equivalent O(2)ZnIn3 tetrahedra, and edges with three equivalent O(2)ZnIn3 tetrahedra. In the third O site, O(3) is bonded to three equivalent Zn(2) and one In(2) atom to form OZn3In tetrahedra that share corners with three equivalent O(1)Zn4 tetrahedra and corners with seven equivalent O(3)Zn3In tetrahedra. In the fourth O site, O(4) is bonded in a trigonal planar geometry to three equivalent In(2) atoms. is represented by the CIF file [CIF]
data_Zn4In2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.437
_cell_length_b   3.437
_cell_length_c   33.597
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   343.644
_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  0.333  0.667  0.409  1.0
  Zn  Zn1  1  0.667  0.333  0.591  1.0
  Zn  Zn2  1  0.667  0.333  0.909  1.0
  Zn  Zn3  1  0.333  0.667  0.091  1.0
  Zn  Zn4  1  0.000  0.000  0.333  1.0
  Zn  Zn5  1  0.000  0.000  0.667  1.0
  Zn  Zn6  1  0.000  0.000  0.833  1.0
  Zn  Zn7  1  0.000  0.000  0.167  1.0
  In  In8  1  0.000  0.000  0.500  1.0
  In  In9  1  0.000  0.000  0.000  1.0
  In  In10  1  0.333  0.667  0.250  1.0
  In  In11  1  0.667  0.333  0.750  1.0
  O  O12  1  0.000  0.000  0.393  1.0
  O  O13  1  0.000  0.000  0.607  1.0
  O  O14  1  0.000  0.000  0.893  1.0
  O  O15  1  0.000  0.000  0.107  1.0
  O  O16  1  0.333  0.667  0.469  1.0
  O  O17  1  0.667  0.333  0.531  1.0
  O  O18  1  0.667  0.333  0.969  1.0
  O  O19  1  0.333  0.667  0.031  1.0
  O  O20  1  0.333  0.667  0.316  1.0
  O  O21  1  0.667  0.333  0.684  1.0
  O  O22  1  0.667  0.333  0.816  1.0
  O  O23  1  0.333  0.667  0.184  1.0
  O  O24  1  0.000  0.000  0.250  1.0
  O  O25  1  0.000  0.000  0.750  1.0
[/CIF]
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The structure described by Zn4In2O7 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(2) and three equivalent O(1) atoms to form ZnO4 tetrahedra that share corners with three equivalent In(1)O6 octahedra, corners with three equivalent Zn(2)O4 tetrahedra, and corners with six equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. In the second Zn site, Zn(2) is bonded to one O(1) and three equivalent O(3) atoms to form ZnO4 tetrahedra that share corners with three equivalent Zn(1)O4 tetrahedra, corners with six equivalent Zn(2)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 six equivalent O(2) atoms to form InO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra and edges with six equivalent In(1)O6 octahedra. In the second In site, In(2) is bonded to two equivalent O(3) and three equivalent O(4) atoms to form InO5 trigonal bipyramids that share corners with six equivalent Zn(2)O4 tetrahedra and corners with six equivalent In(2)O5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Zn(2) and three equivalent Zn(1) atoms to form OZn4 tetrahedra that share corners with three equivalent O(3)Zn3In tetrahedra, corners with three equivalent O(2)ZnIn3 tetrahedra, and corners with six equivalent O(1)Zn4 tetrahedra. In the second O site, O(2) 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)Zn4 tetrahedra, corners with nine equivalent O(2)ZnIn3 tetrahedra, and edges with three equivalent O(2)ZnIn3 tetrahedra. In the third O site, O(3) is bonded to three equivalent Zn(2) and one In(2) atom to form OZn3In tetrahedra that share corners with three equivalent O(1)Zn4 tetrahedra and corners with seven equivalent O(3)Zn3In tetrahedra. In the fourth O site, O(4) is bonded in a trigonal planar geometry to three equivalent In(2) atoms. is represented by the CIF file [CIF]
data_Zn4In2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.437
_cell_length_b   3.437
_cell_length_c   33.597
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   343.644
_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  0.333  0.667  0.409  1.0
  Zn  Zn1  1  0.667  0.333  0.591  1.0
  Zn  Zn2  1  0.667  0.333  0.909  1.0
  Zn  Zn3  1  0.333  0.667  0.091  1.0
  Zn  Zn4  1  0.000  0.000  0.333  1.0
  Zn  Zn5  1  0.000  0.000  0.667  1.0
  Zn  Zn6  1  0.000  0.000  0.833  1.0
  Zn  Zn7  1  0.000  0.000  0.167  1.0
  In  In8  1  0.000  0.000  0.500  1.0
  In  In9  1  0.000  0.000  0.000  1.0
  In  In10  1  0.333  0.667  0.250  1.0
  In  In11  1  0.667  0.333  0.750  1.0
  O  O12  1  0.000  0.000  0.393  1.0
  O  O13  1  0.000  0.000  0.607  1.0
  O  O14  1  0.000  0.000  0.893  1.0
  O  O15  1  0.000  0.000  0.107  1.0
  O  O16  1  0.333  0.667  0.469  1.0
  O  O17  1  0.667  0.333  0.531  1.0
  O  O18  1  0.667  0.333  0.969  1.0
  O  O19  1  0.333  0.667  0.031  1.0
  O  O20  1  0.333  0.667  0.316  1.0
  O  O21  1  0.667  0.333  0.684  1.0
  O  O22  1  0.667  0.333  0.816  1.0
  O  O23  1  0.333  0.667  0.184  1.0
  O  O24  1  0.000  0.000  0.250  1.0
  O  O25  1  0.000  0.000  0.750  1.0
[/CIF]
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