The structure described by Ba2V3AlO8 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(5), and four equivalent O(4) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted VO5 trigonal bipyramids that share  a cornercorner with one V(2)O6 octahedra and corners with four equivalent V(1)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. In the second V site, V(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with four equivalent V(2)O6 octahedra and corners with two equivalent V(1)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. Al(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent V(1), and two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent V(1), and two equivalent Al(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one V(1), and one V(2) atom to form a mixture of distorted edge, corner, and face-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. In the fifth O site, O(5) is bonded to four equivalent Ba(1) and two equivalent V(2) atoms to form a mixture of distorted edge, corner, and face-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. is represented by the CIF file [CIF]
data_Ba2AlV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.830
_cell_length_b   4.009
_cell_length_c   11.870
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.255
_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  0.000  0.167  1.0
  Ba  Ba1  1  0.500  0.000  0.833  1.0
  Al  Al2  1  0.500  0.000  0.500  1.0
  V  V3  1  0.000  0.500  0.350  1.0
  V  V4  1  0.000  0.500  0.000  1.0
  V  V5  1  0.000  0.500  0.650  1.0
  O  O6  1  0.000  0.000  0.393  1.0
  O  O7  1  0.500  0.500  0.396  1.0
  O  O8  1  0.500  0.500  0.000  1.0
  O  O9  1  0.000  0.500  0.190  1.0
  O  O10  1  0.000  0.000  0.607  1.0
  O  O11  1  0.500  0.500  0.604  1.0
  O  O12  1  0.000  0.500  0.810  1.0
  O  O13  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by Ba2V3AlO8 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(5), and four equivalent O(4) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted VO5 trigonal bipyramids that share  a cornercorner with one V(2)O6 octahedra and corners with four equivalent V(1)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. In the second V site, V(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with four equivalent V(2)O6 octahedra and corners with two equivalent V(1)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. Al(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent V(1), and two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent V(1), and two equivalent Al(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one V(1), and one V(2) atom to form a mixture of distorted edge, corner, and face-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. In the fifth O site, O(5) is bonded to four equivalent Ba(1) and two equivalent V(2) atoms to form a mixture of distorted edge, corner, and face-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. is represented by the CIF file [CIF]
data_Ba2AlV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.830
_cell_length_b   4.009
_cell_length_c   11.870
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.255
_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  0.000  0.167  1.0
  Ba  Ba1  1  0.500  0.000  0.833  1.0
  Al  Al2  1  0.500  0.000  0.500  1.0
  V  V3  1  0.000  0.500  0.350  1.0
  V  V4  1  0.000  0.500  0.000  1.0
  V  V5  1  0.000  0.500  0.650  1.0
  O  O6  1  0.000  0.000  0.393  1.0
  O  O7  1  0.500  0.500  0.396  1.0
  O  O8  1  0.500  0.500  0.000  1.0
  O  O9  1  0.000  0.500  0.190  1.0
  O  O10  1  0.000  0.000  0.607  1.0
  O  O11  1  0.500  0.500  0.604  1.0
  O  O12  1  0.000  0.500  0.810  1.0
  O  O13  1  0.000  0.000  0.000  1.0
[/CIF]
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