The material described by Ba2AlBi3O8 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. Al(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted BiO5 trigonal bipyramids that share  a cornercorner with one Bi(2)O6 octahedra and corners with four equivalent Bi(1)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. In the second Bi site, Bi(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form BiO6 octahedra that share corners with four equivalent Bi(2)O6 octahedra and corners with two equivalent Bi(1)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Al(1) and two equivalent Bi(1) atoms to form distorted OAl2Bi2 tetrahedra that share corners with two equivalent O(3)Ba4Bi2 octahedra, corners with ten equivalent O(1)Al2Bi2 tetrahedra, and edges with five equivalent O(1)Al2Bi2 tetrahedra. The corner-sharing octahedral tilt angles are 70°. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Bi(2) atoms to form a mixture of corner, face, and edge-sharing OBa4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Bi(1), and one Bi(2) atom to form distorted OBa4Bi2 octahedra that share corners with five equivalent O(3)Ba4Bi2 octahedra, corners with eight equivalent O(2)Ba4Bi2 octahedra, corners with four equivalent O(1)Al2Bi2 tetrahedra, edges with four equivalent O(3)Ba4Bi2 octahedra, and faces with four equivalent O(2)Ba4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2AlBi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.312
_cell_length_b   4.312
_cell_length_c   13.633
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   253.476
_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  0.500  0.500  0.147  1.0
  Ba  Ba1  1  0.500  0.500  0.853  1.0
  Al  Al2  1  0.500  0.500  0.500  1.0
  Bi  Bi3  1  0.000  0.000  0.350  1.0
  Bi  Bi4  1  0.000  0.000  0.000  1.0
  Bi  Bi5  1  0.000  0.000  0.650  1.0
  O  O6  1  0.000  0.500  0.406  1.0
  O  O7  1  0.500  0.000  0.406  1.0
  O  O8  1  0.500  0.000  0.000  1.0
  O  O9  1  0.000  0.000  0.176  1.0
  O  O10  1  0.000  0.500  0.594  1.0
  O  O11  1  0.500  0.000  0.594  1.0
  O  O12  1  0.000  0.000  0.824  1.0
  O  O13  1  0.000  0.500  0.000  1.0
[/CIF]
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The material described by Ba2AlBi3O8 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. Al(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted BiO5 trigonal bipyramids that share  a cornercorner with one Bi(2)O6 octahedra and corners with four equivalent Bi(1)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. In the second Bi site, Bi(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form BiO6 octahedra that share corners with four equivalent Bi(2)O6 octahedra and corners with two equivalent Bi(1)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Al(1) and two equivalent Bi(1) atoms to form distorted OAl2Bi2 tetrahedra that share corners with two equivalent O(3)Ba4Bi2 octahedra, corners with ten equivalent O(1)Al2Bi2 tetrahedra, and edges with five equivalent O(1)Al2Bi2 tetrahedra. The corner-sharing octahedral tilt angles are 70°. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Bi(2) atoms to form a mixture of corner, face, and edge-sharing OBa4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Bi(1), and one Bi(2) atom to form distorted OBa4Bi2 octahedra that share corners with five equivalent O(3)Ba4Bi2 octahedra, corners with eight equivalent O(2)Ba4Bi2 octahedra, corners with four equivalent O(1)Al2Bi2 tetrahedra, edges with four equivalent O(3)Ba4Bi2 octahedra, and faces with four equivalent O(2)Ba4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2AlBi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.312
_cell_length_b   4.312
_cell_length_c   13.633
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   253.476
_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  0.500  0.500  0.147  1.0
  Ba  Ba1  1  0.500  0.500  0.853  1.0
  Al  Al2  1  0.500  0.500  0.500  1.0
  Bi  Bi3  1  0.000  0.000  0.350  1.0
  Bi  Bi4  1  0.000  0.000  0.000  1.0
  Bi  Bi5  1  0.000  0.000  0.650  1.0
  O  O6  1  0.000  0.500  0.406  1.0
  O  O7  1  0.500  0.000  0.406  1.0
  O  O8  1  0.500  0.000  0.000  1.0
  O  O9  1  0.000  0.000  0.176  1.0
  O  O10  1  0.000  0.500  0.594  1.0
  O  O11  1  0.500  0.000  0.594  1.0
  O  O12  1  0.000  0.000  0.824  1.0
  O  O13  1  0.000  0.500  0.000  1.0
[/CIF]
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