The material described by BaVCuAlO5 crystallizes in the orthorhombic Pmm2 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(5) atoms. V(1) is bonded in a 5-coordinate geometry to one O(5), two equivalent O(1), and two equivalent O(2) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(3) and two equivalent O(4) atoms. Al(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent V(1) and two equivalent Al(1) atoms to form distorted OAl2V2 tetrahedra that share corners with two equivalent O(3)Ba2Al2Cu2 octahedra, corners with four equivalent O(1)Al2V2 tetrahedra,  an edgeedge with one O(3)Ba2Al2Cu2 octahedra, and edges with four equivalent O(2)Al2V2 tetrahedra. The corner-sharing octahedral tilt angles are 5°. In the second O site, O(2) is bonded to two equivalent V(1) and two equivalent Al(1) atoms to form distorted OAl2V2 tetrahedra that share corners with four equivalent O(3)Ba2Al2Cu2 octahedra, corners with four equivalent O(2)Al2V2 tetrahedra, and edges with four equivalent O(1)Al2V2 tetrahedra. The corner-sharing octahedral tilt angles are 73°. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Cu(1), and two equivalent Al(1) atoms to form distorted OBa2Al2Cu2 octahedra that share corners with two equivalent O(3)Ba2Al2Cu2 octahedra, corners with two equivalent O(1)Al2V2 tetrahedra, corners with four equivalent O(2)Al2V2 tetrahedra, edges with two equivalent O(3)Ba2Al2Cu2 octahedra, and  an edgeedge with one O(1)Al2V2 tetrahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Cu(1), and two equivalent Al(1) atoms. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaAlVCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.693
_cell_length_b   3.817
_cell_length_c   8.077
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   113.848
_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  0.970  1.0
  Al  Al1  1  0.500  0.000  0.535  1.0
  V  V2  1  0.000  0.500  0.312  1.0
  Cu  Cu3  1  0.000  0.500  0.715  1.0
  O  O4  1  0.000  0.000  0.396  1.0
  O  O5  1  0.500  0.500  0.397  1.0
  O  O6  1  0.000  0.000  0.703  1.0
  O  O7  1  0.500  0.500  0.702  1.0
  O  O8  1  0.000  0.500  0.083  1.0
[/CIF]
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The material described by BaVCuAlO5 crystallizes in the orthorhombic Pmm2 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(5) atoms. V(1) is bonded in a 5-coordinate geometry to one O(5), two equivalent O(1), and two equivalent O(2) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(3) and two equivalent O(4) atoms. Al(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent V(1) and two equivalent Al(1) atoms to form distorted OAl2V2 tetrahedra that share corners with two equivalent O(3)Ba2Al2Cu2 octahedra, corners with four equivalent O(1)Al2V2 tetrahedra,  an edgeedge with one O(3)Ba2Al2Cu2 octahedra, and edges with four equivalent O(2)Al2V2 tetrahedra. The corner-sharing octahedral tilt angles are 5°. In the second O site, O(2) is bonded to two equivalent V(1) and two equivalent Al(1) atoms to form distorted OAl2V2 tetrahedra that share corners with four equivalent O(3)Ba2Al2Cu2 octahedra, corners with four equivalent O(2)Al2V2 tetrahedra, and edges with four equivalent O(1)Al2V2 tetrahedra. The corner-sharing octahedral tilt angles are 73°. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Cu(1), and two equivalent Al(1) atoms to form distorted OBa2Al2Cu2 octahedra that share corners with two equivalent O(3)Ba2Al2Cu2 octahedra, corners with two equivalent O(1)Al2V2 tetrahedra, corners with four equivalent O(2)Al2V2 tetrahedra, edges with two equivalent O(3)Ba2Al2Cu2 octahedra, and  an edgeedge with one O(1)Al2V2 tetrahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Cu(1), and two equivalent Al(1) atoms. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaAlVCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.693
_cell_length_b   3.817
_cell_length_c   8.077
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   113.848
_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  0.970  1.0
  Al  Al1  1  0.500  0.000  0.535  1.0
  V  V2  1  0.000  0.500  0.312  1.0
  Cu  Cu3  1  0.000  0.500  0.715  1.0
  O  O4  1  0.000  0.000  0.396  1.0
  O  O5  1  0.500  0.500  0.397  1.0
  O  O6  1  0.000  0.000  0.703  1.0
  O  O7  1  0.500  0.500  0.702  1.0
  O  O8  1  0.000  0.500  0.083  1.0
[/CIF]
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