The structure described by Ba2In2O5 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted q6 geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a distorted q6 geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form corner-sharing InO5 square pyramids. In the second In site, In(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form corner-sharing InO5 square pyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), one In(1), and one In(2) atom to form a mixture of distorted corner, face, and edge-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles range from 1-60°. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one In(1), and one In(2) atom. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), one In(1), and one In(2) atom to form a mixture of distorted corner, face, and edge-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles range from 2-61°. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Ba(2), one In(1), and one In(2) atom to form a mixture of distorted corner, face, and edge-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the fifth O site, O(5) is bonded to two equivalent Ba(1), two equivalent Ba(2), one In(1), and one In(2) atom to form a mixture of distorted corner, face, and edge-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2In2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.066
_cell_length_b   6.066
_cell_length_c   6.105
_cell_angle_alpha   119.773
_cell_angle_beta   119.773
_cell_angle_gamma   89.996
_symmetry_Int_Tables_number   1
_cell_volume   159.926
_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
  Ba  Ba0  1  0.250  0.750  0.503  1.0
  Ba  Ba1  1  0.747  0.251  0.499  1.0
  In  In2  1  0.021  0.022  0.041  1.0
  In  In3  1  0.483  0.484  0.966  1.0
  O  O4  1  0.753  0.257  0.009  1.0
  O  O5  1  0.253  0.258  0.504  1.0
  O  O6  1  0.756  0.749  0.999  1.0
  O  O7  1  0.262  0.760  0.011  1.0
  O  O8  1  0.252  0.252  0.002  1.0
[/CIF]
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The structure described by Ba2In2O5 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted q6 geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a distorted q6 geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form corner-sharing InO5 square pyramids. In the second In site, In(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form corner-sharing InO5 square pyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), one In(1), and one In(2) atom to form a mixture of distorted corner, face, and edge-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles range from 1-60°. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one In(1), and one In(2) atom. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), one In(1), and one In(2) atom to form a mixture of distorted corner, face, and edge-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles range from 2-61°. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Ba(2), one In(1), and one In(2) atom to form a mixture of distorted corner, face, and edge-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the fifth O site, O(5) is bonded to two equivalent Ba(1), two equivalent Ba(2), one In(1), and one In(2) atom to form a mixture of distorted corner, face, and edge-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2In2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.066
_cell_length_b   6.066
_cell_length_c   6.105
_cell_angle_alpha   119.773
_cell_angle_beta   119.773
_cell_angle_gamma   89.996
_symmetry_Int_Tables_number   1
_cell_volume   159.926
_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
  Ba  Ba0  1  0.250  0.750  0.503  1.0
  Ba  Ba1  1  0.747  0.251  0.499  1.0
  In  In2  1  0.021  0.022  0.041  1.0
  In  In3  1  0.483  0.484  0.966  1.0
  O  O4  1  0.753  0.257  0.009  1.0
  O  O5  1  0.253  0.258  0.504  1.0
  O  O6  1  0.756  0.749  0.999  1.0
  O  O7  1  0.262  0.760  0.011  1.0
  O  O8  1  0.252  0.252  0.002  1.0
[/CIF]
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