The material structure described by Zn3In2O6 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/m space group. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(2), one O(5), one O(9), and two equivalent O(6) atoms to form distorted ZnO5 trigonal bipyramids that share  a cornercorner with one Zn(2)O4 tetrahedra,  a cornercorner with one Zn(3)O4 tetrahedra,  a cornercorner with one In(3)O4 tetrahedra, corners with two equivalent Zn(1)O5 trigonal bipyramids, corners with two equivalent Zn(4)O5 trigonal bipyramids, corners with two equivalent In(2)O5 trigonal bipyramids,  an edgeedge with one Zn(1)O5 trigonal bipyramid,  an edgeedge with one Zn(4)O5 trigonal bipyramid, and  an edgeedge with one In(2)O5 trigonal bipyramid. In the second Zn site, Zn(2) is bonded to one O(1), one O(4), one O(5), and one O(8) atom to form ZnO4 tetrahedra that share  a cornercorner with one In(1)O6 octahedra, corners with two equivalent In(4)O6 octahedra, corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(3)O4 tetrahedra, corners with two equivalent In(3)O4 tetrahedra,  a cornercorner with one Zn(1)O5 trigonal bipyramid,  a cornercorner with one Zn(4)O5 trigonal bipyramid, and  a cornercorner with one In(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 60-64°. In the third Zn site, Zn(3) is bonded to one O(1), one O(7), and two equivalent O(5) atoms to form ZnO4 tetrahedra that share  a cornercorner with one In(4)O6 octahedra, corners with two equivalent In(1)O6 octahedra, corners with two equivalent In(3)O4 tetrahedra, corners with four equivalent Zn(2)O4 tetrahedra,  a cornercorner with one In(2)O5 trigonal bipyramid, and corners with two equivalent Zn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 61-63°. In the fourth Zn site, Zn(4) is bonded to one O(2), one O(8), one O(9), and two equivalent O(6) atoms to form distorted ZnO5 trigonal bipyramids that share  a cornercorner with one In(3)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent In(2)O5 trigonal bipyramids, corners with four equivalent Zn(1)O5 trigonal bipyramids,  an edgeedge with one In(2)O5 trigonal bipyramid, and edges with two equivalent Zn(1)O5 trigonal bipyramids. There are four inequivalent In sites. In the first In site, In(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms to form InO6 octahedra that share corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(3)O4 tetrahedra, corners with two equivalent In(3)O4 tetrahedra, edges with two equivalent In(1)O6 octahedra, and edges with four equivalent In(4)O6 octahedra. In the second In site, In(2) is bonded to one O(1), one O(2), one O(9), and two equivalent O(6) atoms to form InO5 trigonal bipyramids that share  a cornercorner with one Zn(3)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(4)O5 trigonal bipyramids, corners with four equivalent Zn(1)O5 trigonal bipyramids,  an edgeedge with one Zn(4)O5 trigonal bipyramid, and edges with two equivalent Zn(1)O5 trigonal bipyramids. In the third In site, In(3) is bonded to one O(3), one O(8), and two equivalent O(5) atoms to form distorted InO4 tetrahedra that share  a cornercorner with one In(4)O6 octahedra, corners with two equivalent In(1)O6 octahedra, corners with two equivalent Zn(3)O4 tetrahedra, corners with four equivalent Zn(2)O4 tetrahedra,  a cornercorner with one Zn(4)O5 trigonal bipyramid, and corners with two equivalent Zn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 61-62°. In the fourth In site, In(4) is bonded to one O(3), one O(7), and four equivalent O(4) atoms to form InO6 octahedra that share  a cornercorner with one Zn(3)O4 tetrahedra,  a cornercorner with one In(3)O4 tetrahedra, corners with four equivalent Zn(2)O4 tetrahedra, edges with two equivalent In(4)O6 octahedra, and edges with four equivalent In(1)O6 octahedra. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Zn(3), two equivalent Zn(2), and one In(2) atom to form OZn3In tetrahedra that share  a cornercorner with one O(7)ZnIn3 tetrahedra, corners with two equivalent O(8)Zn3In tetrahedra, corners with two equivalent O(4)ZnIn3 tetrahedra, corners with four equivalent O(5)Zn3In tetrahedra,  a cornercorner with one O(9)Zn3In trigonal pyramid, and corners with two equivalent O(6)Zn3In trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Zn(4), two equivalent Zn(1), and one In(2) atom. In the third O site, O(3) is bonded to one In(3), one In(4), and two equivalent In(1) atoms to form distorted OIn4 tetrahedra that share  a cornercorner with one O(8)Zn3In tetrahedra, corners with two equivalent O(3)In4 tetrahedra, corners with two equivalent O(5)Zn3In tetrahedra, corners with three equivalent O(7)ZnIn3 tetrahedra, corners with four equivalent O(4)ZnIn3 tetrahedra,  an edgeedge with one O(7)ZnIn3 tetrahedra, and edges with two equivalent O(4)ZnIn3 tetrahedra. In the fourth O site, O(4) is bonded to one Zn(2), one In(1), and two equivalent In(4) atoms to form distorted OZnIn3 tetrahedra that share  a cornercorner with one O(1)Zn3In tetrahedra,  a cornercorner with one O(5)Zn3In tetrahedra,  a cornercorner with one O(8)Zn3In tetrahedra, corners with two equivalent O(3)In4 tetrahedra, corners with two equivalent O(7)ZnIn3 tetrahedra, corners with five equivalent O(4)ZnIn3 tetrahedra,  an edgeedge with one O(3)In4 tetrahedra,  an edgeedge with one O(4)ZnIn3 tetrahedra, and  an edgeedge with one O(7)ZnIn3 tetrahedra. In the fifth O site, O(5) is bonded to one Zn(1), one Zn(2), one Zn(3), and one In(3) atom to form OZn3In tetrahedra that share  a cornercorner with one O(3)In4 tetrahedra,  a cornercorner with one O(4)ZnIn3 tetrahedra,  a cornercorner with one O(7)ZnIn3 tetrahedra, corners with two equivalent O(1)Zn3In tetrahedra, corners with two equivalent O(5)Zn3In tetrahedra, corners with two equivalent O(8)Zn3In tetrahedra,  a cornercorner with one O(9)Zn3In trigonal pyramid, and corners with two equivalent O(6)Zn3In trigonal pyramids. In the sixth O site, O(6) is bonded to one Zn(4), two equivalent Zn(1), and one In(2) atom to form a mixture of distorted edge and corner-sharing OZn3In trigonal pyramids. In the seventh O site, O(7) is bonded to one Zn(3), one In(4), and two equivalent In(1) atoms to form OZnIn3 tetrahedra that share  a cornercorner with one O(1)Zn3In tetrahedra, corners with two equivalent O(5)Zn3In tetrahedra, corners with two equivalent O(7)ZnIn3 tetrahedra, corners with three equivalent O(3)In4 tetrahedra, corners with four equivalent O(4)ZnIn3 tetrahedra,  an edgeedge with one O(3)In4 tetrahedra, and edges with two equivalent O(4)ZnIn3 tetrahedra. In the eighth O site, O(8) is bonded to one Zn(4), two equivalent Zn(2), and one In(3) atom to form OZn3In tetrahedra that share  a cornercorner with one O(3)In4 tetrahedra, corners with two equivalent O(1)Zn3In tetrahedra, corners with two equivalent O(4)ZnIn3 tetrahedra, corners with four equivalent O(5)Zn3In tetrahedra,  a cornercorner with one O(9)Zn3In trigonal pyramid, and corners with two equivalent O(6)Zn3In trigonal pyramids. In the ninth O site, O(9) is bonded to one Zn(4), two equivalent Zn(1), and one In(2) atom to form a mixture of distorted edge and corner-sharing OZn3In trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn3In2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.843
_cell_length_b   5.920
_cell_length_c   14.462
_cell_angle_alpha   82.188
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   580.440
_cell_formula_units_Z   4
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  1.000  0.134  0.594  1.0
  Zn  Zn1  1  0.500  0.134  0.594  1.0
  Zn  Zn2  1  0.505  0.262  0.214  1.0
  Zn  Zn3  1  0.250  0.238  0.785  1.0
  Zn  Zn4  1  0.750  0.641  0.594  1.0
  Zn  Zn5  1  0.250  0.359  0.406  1.0
  Zn  Zn6  1  0.750  0.762  0.215  1.0
  Zn  Zn7  1  0.495  0.738  0.786  1.0
  Zn  Zn8  1  0.500  0.866  0.406  1.0
  Zn  Zn9  1  0.995  0.262  0.214  1.0
  Zn  Zn10  1  0.005  0.738  0.786  1.0
  Zn  Zn11  1  0.000  0.866  0.406  1.0
  In  In12  1  0.000  0.000  0.000  1.0
  In  In13  1  0.250  0.635  0.591  1.0
  In  In14  1  0.250  0.757  0.224  1.0
  In  In15  1  0.250  0.498  0.998  1.0
  In  In16  1  0.500  0.000  0.000  1.0
  In  In17  1  0.750  0.502  0.002  1.0
  In  In18  1  0.750  0.243  0.776  1.0
  In  In19  1  0.750  0.365  0.409  1.0
  O  O20  1  0.250  0.581  0.748  1.0
  O  O21  1  0.250  0.691  0.419  1.0
  O  O22  1  0.250  0.806  0.075  1.0
  O  O23  1  0.000  0.692  0.926  1.0
  O  O24  1  0.491  0.079  0.747  1.0
  O  O25  1  0.992  0.812  0.578  1.0
  O  O26  1  0.492  0.188  0.422  1.0
  O  O27  1  0.991  0.921  0.253  1.0
  O  O28  1  0.500  0.308  0.074  1.0
  O  O29  1  0.250  0.188  0.926  1.0
  O  O30  1  0.750  0.599  0.747  1.0
  O  O31  1  0.250  0.294  0.579  1.0
  O  O32  1  0.750  0.706  0.421  1.0
  O  O33  1  0.250  0.401  0.253  1.0
  O  O34  1  0.750  0.812  0.074  1.0
  O  O35  1  0.500  0.692  0.926  1.0
  O  O36  1  0.009  0.079  0.747  1.0
  O  O37  1  0.508  0.812  0.578  1.0
  O  O38  1  0.008  0.188  0.422  1.0
  O  O39  1  0.509  0.921  0.253  1.0
  O  O40  1  1.000  0.308  0.074  1.0
  O  O41  1  0.750  0.194  0.925  1.0
  O  O42  1  0.750  0.309  0.581  1.0
  O  O43  1  0.750  0.419  0.252  1.0
[/CIF]
.
The material structure described by Zn3In2O6 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/m space group. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(2), one O(5), one O(9), and two equivalent O(6) atoms to form distorted ZnO5 trigonal bipyramids that share  a cornercorner with one Zn(2)O4 tetrahedra,  a cornercorner with one Zn(3)O4 tetrahedra,  a cornercorner with one In(3)O4 tetrahedra, corners with two equivalent Zn(1)O5 trigonal bipyramids, corners with two equivalent Zn(4)O5 trigonal bipyramids, corners with two equivalent In(2)O5 trigonal bipyramids,  an edgeedge with one Zn(1)O5 trigonal bipyramid,  an edgeedge with one Zn(4)O5 trigonal bipyramid, and  an edgeedge with one In(2)O5 trigonal bipyramid. In the second Zn site, Zn(2) is bonded to one O(1), one O(4), one O(5), and one O(8) atom to form ZnO4 tetrahedra that share  a cornercorner with one In(1)O6 octahedra, corners with two equivalent In(4)O6 octahedra, corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(3)O4 tetrahedra, corners with two equivalent In(3)O4 tetrahedra,  a cornercorner with one Zn(1)O5 trigonal bipyramid,  a cornercorner with one Zn(4)O5 trigonal bipyramid, and  a cornercorner with one In(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 60-64°. In the third Zn site, Zn(3) is bonded to one O(1), one O(7), and two equivalent O(5) atoms to form ZnO4 tetrahedra that share  a cornercorner with one In(4)O6 octahedra, corners with two equivalent In(1)O6 octahedra, corners with two equivalent In(3)O4 tetrahedra, corners with four equivalent Zn(2)O4 tetrahedra,  a cornercorner with one In(2)O5 trigonal bipyramid, and corners with two equivalent Zn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 61-63°. In the fourth Zn site, Zn(4) is bonded to one O(2), one O(8), one O(9), and two equivalent O(6) atoms to form distorted ZnO5 trigonal bipyramids that share  a cornercorner with one In(3)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent In(2)O5 trigonal bipyramids, corners with four equivalent Zn(1)O5 trigonal bipyramids,  an edgeedge with one In(2)O5 trigonal bipyramid, and edges with two equivalent Zn(1)O5 trigonal bipyramids. There are four inequivalent In sites. In the first In site, In(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms to form InO6 octahedra that share corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(3)O4 tetrahedra, corners with two equivalent In(3)O4 tetrahedra, edges with two equivalent In(1)O6 octahedra, and edges with four equivalent In(4)O6 octahedra. In the second In site, In(2) is bonded to one O(1), one O(2), one O(9), and two equivalent O(6) atoms to form InO5 trigonal bipyramids that share  a cornercorner with one Zn(3)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(4)O5 trigonal bipyramids, corners with four equivalent Zn(1)O5 trigonal bipyramids,  an edgeedge with one Zn(4)O5 trigonal bipyramid, and edges with two equivalent Zn(1)O5 trigonal bipyramids. In the third In site, In(3) is bonded to one O(3), one O(8), and two equivalent O(5) atoms to form distorted InO4 tetrahedra that share  a cornercorner with one In(4)O6 octahedra, corners with two equivalent In(1)O6 octahedra, corners with two equivalent Zn(3)O4 tetrahedra, corners with four equivalent Zn(2)O4 tetrahedra,  a cornercorner with one Zn(4)O5 trigonal bipyramid, and corners with two equivalent Zn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 61-62°. In the fourth In site, In(4) is bonded to one O(3), one O(7), and four equivalent O(4) atoms to form InO6 octahedra that share  a cornercorner with one Zn(3)O4 tetrahedra,  a cornercorner with one In(3)O4 tetrahedra, corners with four equivalent Zn(2)O4 tetrahedra, edges with two equivalent In(4)O6 octahedra, and edges with four equivalent In(1)O6 octahedra. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Zn(3), two equivalent Zn(2), and one In(2) atom to form OZn3In tetrahedra that share  a cornercorner with one O(7)ZnIn3 tetrahedra, corners with two equivalent O(8)Zn3In tetrahedra, corners with two equivalent O(4)ZnIn3 tetrahedra, corners with four equivalent O(5)Zn3In tetrahedra,  a cornercorner with one O(9)Zn3In trigonal pyramid, and corners with two equivalent O(6)Zn3In trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Zn(4), two equivalent Zn(1), and one In(2) atom. In the third O site, O(3) is bonded to one In(3), one In(4), and two equivalent In(1) atoms to form distorted OIn4 tetrahedra that share  a cornercorner with one O(8)Zn3In tetrahedra, corners with two equivalent O(3)In4 tetrahedra, corners with two equivalent O(5)Zn3In tetrahedra, corners with three equivalent O(7)ZnIn3 tetrahedra, corners with four equivalent O(4)ZnIn3 tetrahedra,  an edgeedge with one O(7)ZnIn3 tetrahedra, and edges with two equivalent O(4)ZnIn3 tetrahedra. In the fourth O site, O(4) is bonded to one Zn(2), one In(1), and two equivalent In(4) atoms to form distorted OZnIn3 tetrahedra that share  a cornercorner with one O(1)Zn3In tetrahedra,  a cornercorner with one O(5)Zn3In tetrahedra,  a cornercorner with one O(8)Zn3In tetrahedra, corners with two equivalent O(3)In4 tetrahedra, corners with two equivalent O(7)ZnIn3 tetrahedra, corners with five equivalent O(4)ZnIn3 tetrahedra,  an edgeedge with one O(3)In4 tetrahedra,  an edgeedge with one O(4)ZnIn3 tetrahedra, and  an edgeedge with one O(7)ZnIn3 tetrahedra. In the fifth O site, O(5) is bonded to one Zn(1), one Zn(2), one Zn(3), and one In(3) atom to form OZn3In tetrahedra that share  a cornercorner with one O(3)In4 tetrahedra,  a cornercorner with one O(4)ZnIn3 tetrahedra,  a cornercorner with one O(7)ZnIn3 tetrahedra, corners with two equivalent O(1)Zn3In tetrahedra, corners with two equivalent O(5)Zn3In tetrahedra, corners with two equivalent O(8)Zn3In tetrahedra,  a cornercorner with one O(9)Zn3In trigonal pyramid, and corners with two equivalent O(6)Zn3In trigonal pyramids. In the sixth O site, O(6) is bonded to one Zn(4), two equivalent Zn(1), and one In(2) atom to form a mixture of distorted edge and corner-sharing OZn3In trigonal pyramids. In the seventh O site, O(7) is bonded to one Zn(3), one In(4), and two equivalent In(1) atoms to form OZnIn3 tetrahedra that share  a cornercorner with one O(1)Zn3In tetrahedra, corners with two equivalent O(5)Zn3In tetrahedra, corners with two equivalent O(7)ZnIn3 tetrahedra, corners with three equivalent O(3)In4 tetrahedra, corners with four equivalent O(4)ZnIn3 tetrahedra,  an edgeedge with one O(3)In4 tetrahedra, and edges with two equivalent O(4)ZnIn3 tetrahedra. In the eighth O site, O(8) is bonded to one Zn(4), two equivalent Zn(2), and one In(3) atom to form OZn3In tetrahedra that share  a cornercorner with one O(3)In4 tetrahedra, corners with two equivalent O(1)Zn3In tetrahedra, corners with two equivalent O(4)ZnIn3 tetrahedra, corners with four equivalent O(5)Zn3In tetrahedra,  a cornercorner with one O(9)Zn3In trigonal pyramid, and corners with two equivalent O(6)Zn3In trigonal pyramids. In the ninth O site, O(9) is bonded to one Zn(4), two equivalent Zn(1), and one In(2) atom to form a mixture of distorted edge and corner-sharing OZn3In trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn3In2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.843
_cell_length_b   5.920
_cell_length_c   14.462
_cell_angle_alpha   82.188
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   580.440
_cell_formula_units_Z   4
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  1.000  0.134  0.594  1.0
  Zn  Zn1  1  0.500  0.134  0.594  1.0
  Zn  Zn2  1  0.505  0.262  0.214  1.0
  Zn  Zn3  1  0.250  0.238  0.785  1.0
  Zn  Zn4  1  0.750  0.641  0.594  1.0
  Zn  Zn5  1  0.250  0.359  0.406  1.0
  Zn  Zn6  1  0.750  0.762  0.215  1.0
  Zn  Zn7  1  0.495  0.738  0.786  1.0
  Zn  Zn8  1  0.500  0.866  0.406  1.0
  Zn  Zn9  1  0.995  0.262  0.214  1.0
  Zn  Zn10  1  0.005  0.738  0.786  1.0
  Zn  Zn11  1  0.000  0.866  0.406  1.0
  In  In12  1  0.000  0.000  0.000  1.0
  In  In13  1  0.250  0.635  0.591  1.0
  In  In14  1  0.250  0.757  0.224  1.0
  In  In15  1  0.250  0.498  0.998  1.0
  In  In16  1  0.500  0.000  0.000  1.0
  In  In17  1  0.750  0.502  0.002  1.0
  In  In18  1  0.750  0.243  0.776  1.0
  In  In19  1  0.750  0.365  0.409  1.0
  O  O20  1  0.250  0.581  0.748  1.0
  O  O21  1  0.250  0.691  0.419  1.0
  O  O22  1  0.250  0.806  0.075  1.0
  O  O23  1  0.000  0.692  0.926  1.0
  O  O24  1  0.491  0.079  0.747  1.0
  O  O25  1  0.992  0.812  0.578  1.0
  O  O26  1  0.492  0.188  0.422  1.0
  O  O27  1  0.991  0.921  0.253  1.0
  O  O28  1  0.500  0.308  0.074  1.0
  O  O29  1  0.250  0.188  0.926  1.0
  O  O30  1  0.750  0.599  0.747  1.0
  O  O31  1  0.250  0.294  0.579  1.0
  O  O32  1  0.750  0.706  0.421  1.0
  O  O33  1  0.250  0.401  0.253  1.0
  O  O34  1  0.750  0.812  0.074  1.0
  O  O35  1  0.500  0.692  0.926  1.0
  O  O36  1  0.009  0.079  0.747  1.0
  O  O37  1  0.508  0.812  0.578  1.0
  O  O38  1  0.008  0.188  0.422  1.0
  O  O39  1  0.509  0.921  0.253  1.0
  O  O40  1  1.000  0.308  0.074  1.0
  O  O41  1  0.750  0.194  0.925  1.0
  O  O42  1  0.750  0.309  0.581  1.0
  O  O43  1  0.750  0.419  0.252  1.0
[/CIF]
.