The material described by Ba2In2O5 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form corner-sharing InO5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent In(1) atoms to form distorted OBa4In2 octahedra that share corners with two equivalent O(3)Ba4In2 octahedra, corners with four equivalent O(1)Ba4In2 octahedra, corners with four equivalent O(4)Ba4In2 octahedra, corners with four equivalent O(2)Ba2In2 tetrahedra, edges with four equivalent O(3)Ba4In2 octahedra, edges with four equivalent O(2)Ba2In2 tetrahedra, and faces with two equivalent O(4)Ba4In2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the second O site, O(2) is bonded to one Ba(1), one Ba(2), and two equivalent In(1) atoms to form distorted OBa2In2 tetrahedra that share corners with two equivalent O(1)Ba4In2 octahedra, corners with two equivalent O(3)Ba4In2 octahedra, corners with four equivalent O(4)Ba4In2 octahedra, corners with four equivalent O(2)Ba2In2 tetrahedra,  an edgeedge with one O(4)Ba4In2 octahedra, edges with two equivalent O(1)Ba4In2 octahedra, and edges with two equivalent O(3)Ba4In2 octahedra. The corner-sharing octahedral tilt angles range from 29-76°. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent In(1) atoms to form distorted OBa4In2 octahedra that share corners with two equivalent O(1)Ba4In2 octahedra, corners with four equivalent O(3)Ba4In2 octahedra, corners with four equivalent O(4)Ba4In2 octahedra, corners with four equivalent O(2)Ba2In2 tetrahedra, edges with four equivalent O(1)Ba4In2 octahedra, edges with four equivalent O(2)Ba2In2 tetrahedra, and faces with two equivalent O(4)Ba4In2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent In(1) atoms to form distorted OBa4In2 octahedra that share corners with four equivalent O(1)Ba4In2 octahedra, corners with four equivalent O(3)Ba4In2 octahedra, corners with four equivalent O(4)Ba4In2 octahedra, corners with eight equivalent O(2)Ba2In2 tetrahedra, edges with two equivalent O(2)Ba2In2 tetrahedra, faces with two equivalent O(1)Ba4In2 octahedra, and faces with two equivalent O(3)Ba4In2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2In2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.101
_cell_length_b   6.101
_cell_length_c   10.590
_cell_angle_alpha   69.564
_cell_angle_beta   69.564
_cell_angle_gamma   59.218
_symmetry_Int_Tables_number   1
_cell_volume   310.152
_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
  Ba  Ba0  1  0.766  0.234  0.250  1.0
  Ba  Ba1  1  0.234  0.766  0.750  1.0
  Ba  Ba2  1  0.500  0.000  0.000  1.0
  Ba  Ba3  1  0.000  0.500  0.500  1.0
  In  In4  1  0.909  0.369  0.861  1.0
  In  In5  1  0.631  0.091  0.639  1.0
  In  In6  1  0.369  0.909  0.361  1.0
  In  In7  1  0.091  0.631  0.139  1.0
  O  O8  1  0.738  0.262  0.750  1.0
  O  O9  1  0.641  0.759  0.797  1.0
  O  O10  1  0.241  0.359  0.703  1.0
  O  O11  1  0.500  0.000  0.500  1.0
  O  O12  1  0.359  0.241  0.203  1.0
  O  O13  1  0.759  0.641  0.297  1.0
  O  O14  1  0.000  0.000  0.500  1.0
  O  O15  1  0.262  0.738  0.250  1.0
  O  O16  1  0.000  0.000  0.000  1.0
  O  O17  1  0.000  0.500  0.000  1.0
[/CIF]
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The material described by Ba2In2O5 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form corner-sharing InO5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent In(1) atoms to form distorted OBa4In2 octahedra that share corners with two equivalent O(3)Ba4In2 octahedra, corners with four equivalent O(1)Ba4In2 octahedra, corners with four equivalent O(4)Ba4In2 octahedra, corners with four equivalent O(2)Ba2In2 tetrahedra, edges with four equivalent O(3)Ba4In2 octahedra, edges with four equivalent O(2)Ba2In2 tetrahedra, and faces with two equivalent O(4)Ba4In2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the second O site, O(2) is bonded to one Ba(1), one Ba(2), and two equivalent In(1) atoms to form distorted OBa2In2 tetrahedra that share corners with two equivalent O(1)Ba4In2 octahedra, corners with two equivalent O(3)Ba4In2 octahedra, corners with four equivalent O(4)Ba4In2 octahedra, corners with four equivalent O(2)Ba2In2 tetrahedra,  an edgeedge with one O(4)Ba4In2 octahedra, edges with two equivalent O(1)Ba4In2 octahedra, and edges with two equivalent O(3)Ba4In2 octahedra. The corner-sharing octahedral tilt angles range from 29-76°. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent In(1) atoms to form distorted OBa4In2 octahedra that share corners with two equivalent O(1)Ba4In2 octahedra, corners with four equivalent O(3)Ba4In2 octahedra, corners with four equivalent O(4)Ba4In2 octahedra, corners with four equivalent O(2)Ba2In2 tetrahedra, edges with four equivalent O(1)Ba4In2 octahedra, edges with four equivalent O(2)Ba2In2 tetrahedra, and faces with two equivalent O(4)Ba4In2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent In(1) atoms to form distorted OBa4In2 octahedra that share corners with four equivalent O(1)Ba4In2 octahedra, corners with four equivalent O(3)Ba4In2 octahedra, corners with four equivalent O(4)Ba4In2 octahedra, corners with eight equivalent O(2)Ba2In2 tetrahedra, edges with two equivalent O(2)Ba2In2 tetrahedra, faces with two equivalent O(1)Ba4In2 octahedra, and faces with two equivalent O(3)Ba4In2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2In2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.101
_cell_length_b   6.101
_cell_length_c   10.590
_cell_angle_alpha   69.564
_cell_angle_beta   69.564
_cell_angle_gamma   59.218
_symmetry_Int_Tables_number   1
_cell_volume   310.152
_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
  Ba  Ba0  1  0.766  0.234  0.250  1.0
  Ba  Ba1  1  0.234  0.766  0.750  1.0
  Ba  Ba2  1  0.500  0.000  0.000  1.0
  Ba  Ba3  1  0.000  0.500  0.500  1.0
  In  In4  1  0.909  0.369  0.861  1.0
  In  In5  1  0.631  0.091  0.639  1.0
  In  In6  1  0.369  0.909  0.361  1.0
  In  In7  1  0.091  0.631  0.139  1.0
  O  O8  1  0.738  0.262  0.750  1.0
  O  O9  1  0.641  0.759  0.797  1.0
  O  O10  1  0.241  0.359  0.703  1.0
  O  O11  1  0.500  0.000  0.500  1.0
  O  O12  1  0.359  0.241  0.203  1.0
  O  O13  1  0.759  0.641  0.297  1.0
  O  O14  1  0.000  0.000  0.500  1.0
  O  O15  1  0.262  0.738  0.250  1.0
  O  O16  1  0.000  0.000  0.000  1.0
  O  O17  1  0.000  0.500  0.000  1.0
[/CIF]
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