The material structure described by Ba2InAlO5 crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent In(1)O6 octahedra, and faces with two equivalent Al(1)O4 tetrahedra. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. In(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form InO6 octahedra that share corners with three equivalent In(1)O6 octahedra, corners with three equivalent Al(1)O4 tetrahedra, and faces with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Al(1) is bonded to one O(3) and three equivalent O(1) atoms to form AlO4 tetrahedra that share corners with three equivalent In(1)O6 octahedra,  a cornercorner with one Al(1)O4 tetrahedra, and  a faceface with one Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one In(1), and one Al(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent In(1) atoms to form a mixture of distorted face and corner-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third O site, O(3) is bonded in a linear geometry to two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_Ba2AlInO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.933
_cell_length_b   5.933
_cell_length_c   19.982
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   609.140
_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
  Ba  Ba0  1  0.667  0.333  0.894  1.0
  Ba  Ba1  1  0.333  0.667  0.106  1.0
  Ba  Ba2  1  0.333  0.667  0.394  1.0
  Ba  Ba3  1  0.000  0.000  0.000  1.0
  Ba  Ba4  1  0.000  0.000  0.500  1.0
  Ba  Ba5  1  0.667  0.333  0.250  1.0
  Ba  Ba6  1  0.667  0.333  0.606  1.0
  Ba  Ba7  1  0.333  0.667  0.750  1.0
  Al  Al8  1  0.000  0.000  0.837  1.0
  Al  Al9  1  0.000  0.000  0.163  1.0
  Al  Al10  1  0.000  0.000  0.663  1.0
  Al  Al11  1  0.000  0.000  0.337  1.0
  In  In12  1  0.333  0.667  0.567  1.0
  In  In13  1  0.667  0.333  0.067  1.0
  In  In14  1  0.333  0.667  0.933  1.0
  In  In15  1  0.667  0.333  0.433  1.0
  O  O16  1  0.674  0.837  0.634  1.0
  O  O17  1  0.000  0.500  0.500  1.0
  O  O18  1  0.000  0.000  0.250  1.0
  O  O19  1  0.837  0.674  0.366  1.0
  O  O20  1  0.837  0.163  0.134  1.0
  O  O21  1  0.163  0.326  0.634  1.0
  O  O22  1  0.674  0.837  0.866  1.0
  O  O23  1  0.326  0.163  0.134  1.0
  O  O24  1  0.000  0.000  0.750  1.0
  O  O25  1  0.837  0.163  0.366  1.0
  O  O26  1  0.163  0.326  0.866  1.0
  O  O27  1  0.500  0.000  0.000  1.0
  O  O28  1  0.326  0.163  0.366  1.0
  O  O29  1  0.500  0.000  0.500  1.0
  O  O30  1  0.837  0.674  0.134  1.0
  O  O31  1  0.163  0.837  0.634  1.0
  O  O32  1  0.500  0.500  0.000  1.0
  O  O33  1  0.000  0.500  0.000  1.0
  O  O34  1  0.500  0.500  0.500  1.0
  O  O35  1  0.163  0.837  0.866  1.0
[/CIF]
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The material structure described by Ba2InAlO5 crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent In(1)O6 octahedra, and faces with two equivalent Al(1)O4 tetrahedra. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. In(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form InO6 octahedra that share corners with three equivalent In(1)O6 octahedra, corners with three equivalent Al(1)O4 tetrahedra, and faces with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Al(1) is bonded to one O(3) and three equivalent O(1) atoms to form AlO4 tetrahedra that share corners with three equivalent In(1)O6 octahedra,  a cornercorner with one Al(1)O4 tetrahedra, and  a faceface with one Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one In(1), and one Al(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent In(1) atoms to form a mixture of distorted face and corner-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third O site, O(3) is bonded in a linear geometry to two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_Ba2AlInO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.933
_cell_length_b   5.933
_cell_length_c   19.982
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   609.140
_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
  Ba  Ba0  1  0.667  0.333  0.894  1.0
  Ba  Ba1  1  0.333  0.667  0.106  1.0
  Ba  Ba2  1  0.333  0.667  0.394  1.0
  Ba  Ba3  1  0.000  0.000  0.000  1.0
  Ba  Ba4  1  0.000  0.000  0.500  1.0
  Ba  Ba5  1  0.667  0.333  0.250  1.0
  Ba  Ba6  1  0.667  0.333  0.606  1.0
  Ba  Ba7  1  0.333  0.667  0.750  1.0
  Al  Al8  1  0.000  0.000  0.837  1.0
  Al  Al9  1  0.000  0.000  0.163  1.0
  Al  Al10  1  0.000  0.000  0.663  1.0
  Al  Al11  1  0.000  0.000  0.337  1.0
  In  In12  1  0.333  0.667  0.567  1.0
  In  In13  1  0.667  0.333  0.067  1.0
  In  In14  1  0.333  0.667  0.933  1.0
  In  In15  1  0.667  0.333  0.433  1.0
  O  O16  1  0.674  0.837  0.634  1.0
  O  O17  1  0.000  0.500  0.500  1.0
  O  O18  1  0.000  0.000  0.250  1.0
  O  O19  1  0.837  0.674  0.366  1.0
  O  O20  1  0.837  0.163  0.134  1.0
  O  O21  1  0.163  0.326  0.634  1.0
  O  O22  1  0.674  0.837  0.866  1.0
  O  O23  1  0.326  0.163  0.134  1.0
  O  O24  1  0.000  0.000  0.750  1.0
  O  O25  1  0.837  0.163  0.366  1.0
  O  O26  1  0.163  0.326  0.866  1.0
  O  O27  1  0.500  0.000  0.000  1.0
  O  O28  1  0.326  0.163  0.366  1.0
  O  O29  1  0.500  0.000  0.500  1.0
  O  O30  1  0.837  0.674  0.134  1.0
  O  O31  1  0.163  0.837  0.634  1.0
  O  O32  1  0.500  0.500  0.000  1.0
  O  O33  1  0.000  0.500  0.000  1.0
  O  O34  1  0.500  0.500  0.500  1.0
  O  O35  1  0.163  0.837  0.866  1.0
[/CIF]
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