The crystal structure described by Ba2V2O5 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a body-centered cubic geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded to two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and four equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, faces with four equivalent V(1)O5 square pyramids, and faces with four equivalent V(2)O5 square pyramids. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), and two equivalent O(5) atoms to form VO5 square pyramids that share corners with two equivalent V(1)O5 square pyramids, corners with three equivalent V(2)O5 square pyramids, and faces with four equivalent Ba(2)O12 cuboctahedra. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), and two equivalent O(4) atoms to form VO5 square pyramids that share corners with two equivalent V(2)O5 square pyramids, corners with three equivalent V(1)O5 square pyramids, and faces with four equivalent Ba(2)O12 cuboctahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ba(2), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent V(2) atoms to form a mixture of distorted corner and edge-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the fifth O site, O(5) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-17°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2V2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.984
_cell_length_b   4.132
_cell_length_c   8.250
_cell_angle_alpha   90.016
_cell_angle_beta   90.013
_cell_angle_gamma   89.962
_symmetry_Int_Tables_number   1
_cell_volume   135.811
_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  1.000  1.000  1.000  1.0
  Ba  Ba1  1  1.000  0.999  0.500  1.0
  O  O2  1  0.500  0.501  0.500  1.0
  O  O3  1  1.000  0.500  0.774  1.0
  O  O4  1  0.000  0.500  0.226  1.0
  O  O5  1  0.500  0.001  0.767  1.0
  O  O6  1  0.500  0.000  0.233  1.0
  V  V7  1  0.499  0.499  0.736  1.0
  V  V8  1  0.500  0.500  0.265  1.0
[/CIF]
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The crystal structure described by Ba2V2O5 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a body-centered cubic geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded to two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and four equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, faces with four equivalent V(1)O5 square pyramids, and faces with four equivalent V(2)O5 square pyramids. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), and two equivalent O(5) atoms to form VO5 square pyramids that share corners with two equivalent V(1)O5 square pyramids, corners with three equivalent V(2)O5 square pyramids, and faces with four equivalent Ba(2)O12 cuboctahedra. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), and two equivalent O(4) atoms to form VO5 square pyramids that share corners with two equivalent V(2)O5 square pyramids, corners with three equivalent V(1)O5 square pyramids, and faces with four equivalent Ba(2)O12 cuboctahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ba(2), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent V(2) atoms to form a mixture of distorted corner and edge-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the fifth O site, O(5) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-17°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2V2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.984
_cell_length_b   4.132
_cell_length_c   8.250
_cell_angle_alpha   90.016
_cell_angle_beta   90.013
_cell_angle_gamma   89.962
_symmetry_Int_Tables_number   1
_cell_volume   135.811
_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  1.000  1.000  1.000  1.0
  Ba  Ba1  1  1.000  0.999  0.500  1.0
  O  O2  1  0.500  0.501  0.500  1.0
  O  O3  1  1.000  0.500  0.774  1.0
  O  O4  1  0.000  0.500  0.226  1.0
  O  O5  1  0.500  0.001  0.767  1.0
  O  O6  1  0.500  0.000  0.233  1.0
  V  V7  1  0.499  0.499  0.736  1.0
  V  V8  1  0.500  0.500  0.265  1.0
[/CIF]
.