The material structure described by Ba2V2O5 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a body-centered cubic geometry to one O(5), one O(6), one O(7), one O(8), two equivalent O(3), and two equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded to one O(5), one O(6), one O(7), one O(8), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) 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 two equivalent V(1)O5 square pyramids, faces with two equivalent V(2)O5 square pyramids, faces with two equivalent V(3)O5 square pyramids, and faces with two equivalent V(4)O5 square pyramids. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(2), two equivalent O(3), and two equivalent O(6) atoms to form VO5 square pyramids that share  a cornercorner with one V(4)O5 square pyramid, corners with two equivalent V(1)O5 square pyramids, corners with two equivalent V(3)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), two equivalent O(4), and two equivalent O(7) atoms to form VO5 square pyramids that share  a cornercorner with one V(3)O5 square pyramid, corners with two equivalent V(2)O5 square pyramids, corners with two equivalent V(4)O5 square pyramids, and faces with four equivalent Ba(2)O12 cuboctahedra. In the third V site, V(3) is bonded to one O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO5 square pyramids that share  a cornercorner with one V(2)O5 square pyramid, corners with two equivalent V(1)O5 square pyramids, corners with two equivalent V(3)O5 square pyramids, and faces with four equivalent Ba(2)O12 cuboctahedra. In the fourth V site, V(4) is bonded to one O(2), two equivalent O(4), and two equivalent O(8) atoms to form VO5 square pyramids that share  a cornercorner with one V(1)O5 square pyramid, corners with two equivalent V(2)O5 square pyramids, corners with two equivalent V(4)O5 square pyramids, and faces with four equivalent Ba(2)O12 cuboctahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(2), one V(2), and one V(3) atom to form a mixture of distorted corner and edge-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second O site, O(2) is bonded to four equivalent Ba(2), one V(1), and one V(4) atom to form a mixture of distorted corner and edge-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles are 3°. 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(3) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one V(2), and one V(4) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent V(3) atoms. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent V(1) atoms. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent V(2) atoms. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent V(4) atoms. is represented by the CIF card [CIF]
data_Ba2V2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.044
_cell_length_b   4.045
_cell_length_c   8.321
_cell_angle_alpha   89.976
_cell_angle_beta   89.989
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   136.105
_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  0.008  0.000  1.0
  Ba  Ba1  1  1.000  0.011  0.500  1.0
  O  O2  1  0.500  0.485  0.500  1.0
  O  O3  1  0.001  0.496  0.230  1.0
  O  O4  1  0.999  0.495  0.771  1.0
  O  O5  1  0.501  0.991  0.228  1.0
  O  O6  1  0.499  0.989  0.772  1.0
  V  V7  1  0.500  0.513  0.262  1.0
  V  V8  1  0.500  0.513  0.738  1.0
[/CIF]
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The material structure described by Ba2V2O5 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a body-centered cubic geometry to one O(5), one O(6), one O(7), one O(8), two equivalent O(3), and two equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded to one O(5), one O(6), one O(7), one O(8), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) 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 two equivalent V(1)O5 square pyramids, faces with two equivalent V(2)O5 square pyramids, faces with two equivalent V(3)O5 square pyramids, and faces with two equivalent V(4)O5 square pyramids. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(2), two equivalent O(3), and two equivalent O(6) atoms to form VO5 square pyramids that share  a cornercorner with one V(4)O5 square pyramid, corners with two equivalent V(1)O5 square pyramids, corners with two equivalent V(3)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), two equivalent O(4), and two equivalent O(7) atoms to form VO5 square pyramids that share  a cornercorner with one V(3)O5 square pyramid, corners with two equivalent V(2)O5 square pyramids, corners with two equivalent V(4)O5 square pyramids, and faces with four equivalent Ba(2)O12 cuboctahedra. In the third V site, V(3) is bonded to one O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO5 square pyramids that share  a cornercorner with one V(2)O5 square pyramid, corners with two equivalent V(1)O5 square pyramids, corners with two equivalent V(3)O5 square pyramids, and faces with four equivalent Ba(2)O12 cuboctahedra. In the fourth V site, V(4) is bonded to one O(2), two equivalent O(4), and two equivalent O(8) atoms to form VO5 square pyramids that share  a cornercorner with one V(1)O5 square pyramid, corners with two equivalent V(2)O5 square pyramids, corners with two equivalent V(4)O5 square pyramids, and faces with four equivalent Ba(2)O12 cuboctahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(2), one V(2), and one V(3) atom to form a mixture of distorted corner and edge-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second O site, O(2) is bonded to four equivalent Ba(2), one V(1), and one V(4) atom to form a mixture of distorted corner and edge-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles are 3°. 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(3) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one V(2), and one V(4) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent V(3) atoms. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent V(1) atoms. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent V(2) atoms. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent V(4) atoms. is represented by the CIF card [CIF]
data_Ba2V2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.044
_cell_length_b   4.045
_cell_length_c   8.321
_cell_angle_alpha   89.976
_cell_angle_beta   89.989
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   136.105
_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  0.008  0.000  1.0
  Ba  Ba1  1  1.000  0.011  0.500  1.0
  O  O2  1  0.500  0.485  0.500  1.0
  O  O3  1  0.001  0.496  0.230  1.0
  O  O4  1  0.999  0.495  0.771  1.0
  O  O5  1  0.501  0.991  0.228  1.0
  O  O6  1  0.499  0.989  0.772  1.0
  V  V7  1  0.500  0.513  0.262  1.0
  V  V8  1  0.500  0.513  0.738  1.0
[/CIF]
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