The material structure described by Ba2V3AlO7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), 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(2), and two equivalent O(3) atoms to form distorted corner-sharing VO5 trigonal bipyramids. In the second V site, V(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. Al(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent V(2) atoms to form a mixture of face, corner, and edge-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. 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 4-coordinate geometry to two equivalent Ba(1), two equivalent V(1), and two equivalent Al(1) 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 face, corner, and edge-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2AlV3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.786
_cell_length_b   4.086
_cell_length_c   11.483
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   177.664
_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  0.000  0.500  0.320  1.0
  Ba  Ba1  1  0.000  0.500  0.680  1.0
  Al  Al2  1  0.000  0.500  0.000  1.0
  V  V3  1  0.500  0.000  0.147  1.0
  V  V4  1  0.500  0.000  0.853  1.0
  V  V5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.500  0.500  0.500  1.0
  O  O7  1  0.000  0.000  0.107  1.0
  O  O8  1  0.000  0.000  0.893  1.0
  O  O9  1  0.500  0.500  0.111  1.0
  O  O10  1  0.500  0.500  0.889  1.0
  O  O11  1  0.500  0.000  0.321  1.0
  O  O12  1  0.500  0.000  0.679  1.0
[/CIF]
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The material structure described by Ba2V3AlO7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), 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(2), and two equivalent O(3) atoms to form distorted corner-sharing VO5 trigonal bipyramids. In the second V site, V(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. Al(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent V(2) atoms to form a mixture of face, corner, and edge-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. 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 4-coordinate geometry to two equivalent Ba(1), two equivalent V(1), and two equivalent Al(1) 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 face, corner, and edge-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2AlV3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.786
_cell_length_b   4.086
_cell_length_c   11.483
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   177.664
_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  0.000  0.500  0.320  1.0
  Ba  Ba1  1  0.000  0.500  0.680  1.0
  Al  Al2  1  0.000  0.500  0.000  1.0
  V  V3  1  0.500  0.000  0.147  1.0
  V  V4  1  0.500  0.000  0.853  1.0
  V  V5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.500  0.500  0.500  1.0
  O  O7  1  0.000  0.000  0.107  1.0
  O  O8  1  0.000  0.000  0.893  1.0
  O  O9  1  0.500  0.500  0.111  1.0
  O  O10  1  0.500  0.500  0.889  1.0
  O  O11  1  0.500  0.000  0.321  1.0
  O  O12  1  0.500  0.000  0.679  1.0
[/CIF]
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