The compound described by Ba2V2O5 crystallizes in the triclinic P1 space group. There are ten inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted q6 geometry to one O(1), one O(11), one O(13), one O(19), one O(21), one O(4), two equivalent O(14), and two equivalent O(23) atoms. In the second Ba site, Ba(2) is bonded in a distorted q6 geometry to one O(12), one O(18), one O(20), one O(5), two equivalent O(15), two equivalent O(22), and two equivalent O(9) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(13), one O(2), one O(4), one O(6), two equivalent O(16), and two equivalent O(24) atoms. In the fourth Ba site, Ba(4) is bonded in a 10-coordinate geometry to one O(12), one O(3), one O(5), one O(7), two equivalent O(17), two equivalent O(25), and two equivalent O(8) atoms. In the fifth Ba site, Ba(5) is bonded in a distorted q6 geometry to one O(10), one O(15), one O(2), one O(22), one O(6), one O(9), two equivalent O(18), and two equivalent O(20) atoms. In the sixth Ba site, Ba(6) is bonded in a distorted q6 geometry to one O(14), one O(23), one O(3), one O(7), two equivalent O(11), two equivalent O(19), and two equivalent O(21) atoms. In the seventh Ba site, Ba(7) is bonded in a 10-coordinate geometry to one O(11), one O(17), one O(19), one O(21), one O(25), one O(8), two equivalent O(3), and two equivalent O(7) atoms. In the eighth Ba site, Ba(8) is bonded in a distorted q6 geometry to one O(16), one O(18), one O(20), one O(24), two equivalent O(10), two equivalent O(2), and two equivalent O(6) atoms. In the ninth Ba site, Ba(9) is bonded in a 10-coordinate geometry to one O(15), one O(17), one O(22), one O(25), one O(8), one O(9), two equivalent O(12), and two equivalent O(5) atoms. In the tenth Ba site, Ba(10) is bonded in a distorted q6 geometry to one O(14), one O(16), one O(23), one O(24), two equivalent O(1), two equivalent O(13), and two equivalent O(4) atoms. There are ten inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(19), one O(21), one O(3), and one O(7) atom to form corner-sharing VO5 square pyramids. In the second V site, V(2) is bonded to one O(10), one O(18), one O(2), one O(20), and one O(6) atom to form corner-sharing VO5 square pyramids. In the third V site, V(3) is bonded to one O(10), one O(16), one O(2), one O(24), and one O(6) atom to form a mixture of edge and corner-sharing VO5 square pyramids. In the fourth V site, V(4) is bonded to one O(1), one O(13), one O(14), one O(23), and one O(4) atom to form a mixture of face and corner-sharing VO5 square pyramids. In the fifth V site, V(5) is bonded to one O(17), one O(25), one O(3), one O(7), and one O(8) atom to form a mixture of face and corner-sharing VO5 square pyramids. In the sixth V site, V(6) is bonded to one O(12), one O(17), one O(25), one O(5), and one O(8) atom to form a mixture of face and edge-sharing VO5 square pyramids. In the seventh V site, V(7) is bonded to one O(12), one O(15), one O(22), one O(5), and one O(9) atom to form a mixture of edge and corner-sharing VO5 square pyramids. In the eighth V site, V(8) is bonded to one O(1), one O(13), one O(16), one O(24), and one O(4) atom to form a mixture of face and edge-sharing VO5 square pyramids. In the ninth V site, V(9) is bonded to one O(11), one O(14), one O(19), one O(21), and one O(23) atom to form corner-sharing VO5 square pyramids. In the tenth V site, V(10) is bonded to one O(15), one O(18), one O(20), one O(22), and one O(9) atom to form corner-sharing VO5 square pyramids. There are twenty-five inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ba(3), two equivalent Ba(10), one V(4), and one V(8) atom to form distorted corner-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles are 8°. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(3), one Ba(5), two equivalent Ba(8), one V(2), and one V(3) atom. In the third O site, O(3) is bonded to one Ba(4), one Ba(6), two equivalent Ba(7), one V(1), and one V(5) atom to form distorted corner-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(10), one V(4), and one V(8) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(9), one V(6), and one V(7) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Ba(3), one Ba(5), two equivalent Ba(8), one V(2), and one V(3) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Ba(4), one Ba(6), two equivalent Ba(7), one V(1), and one V(5) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Ba(7), one Ba(9), two equivalent Ba(4), one V(5), and one V(6) atom. In the ninth O site, O(9) is bonded to one Ba(5), one Ba(9), two equivalent Ba(2), one V(10), and one V(7) atom to form a mixture of distorted edge and corner-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Ba(3), one Ba(5), two equivalent Ba(8), one V(2), and one V(3) atom. In the eleventh O site, O(11) is bonded in a distorted linear geometry to one Ba(1), one Ba(7), two equivalent Ba(6), one V(1), and one V(9) atom. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(9), one V(6), and one V(7) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(10), one V(4), and one V(8) atom. In the fourteenth O site, O(14) is bonded in a distorted linear geometry to one Ba(10), one Ba(6), two equivalent Ba(1), one V(4), and one V(9) atom. In the fifteenth O site, O(15) is bonded in a distorted linear geometry to one Ba(5), one Ba(9), two equivalent Ba(2), one V(10), and one V(7) atom. In the sixteenth O site, O(16) is bonded in a 2-coordinate geometry to one Ba(10), one Ba(8), two equivalent Ba(3), one V(3), and one V(8) atom. In the seventeenth O site, O(17) is bonded in a 6-coordinate geometry to one Ba(7), one Ba(9), two equivalent Ba(4), one V(5), and one V(6) atom. In the eighteenth O site, O(18) is bonded in a distorted linear geometry to one Ba(2), one Ba(8), two equivalent Ba(5), one V(10), and one V(2) atom. In the nineteenth O site, O(19) is bonded in a distorted linear geometry to one Ba(1), one Ba(7), two equivalent Ba(6), one V(1), and one V(9) atom. In the twentieth O site, O(20) is bonded to one Ba(2), one Ba(8), two equivalent Ba(5), one V(10), and one V(2) atom to form a mixture of distorted edge and corner-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the twenty-first O site, O(21) is bonded in a distorted linear geometry to one Ba(1), one Ba(7), two equivalent Ba(6), one V(1), and one V(9) atom. In the twenty-second O site, O(22) is bonded in a distorted linear geometry to one Ba(5), one Ba(9), two equivalent Ba(2), one V(10), and one V(7) atom. In the twenty-third O site, O(23) is bonded in a distorted linear geometry to one Ba(10), one Ba(6), two equivalent Ba(1), one V(4), and one V(9) atom. In the twenty-fourth O site, O(24) is bonded in a 6-coordinate geometry to one Ba(10), one Ba(8), two equivalent Ba(3), one V(3), and one V(8) atom. In the twenty-fifth O site, O(25) is bonded in a 6-coordinate geometry to one Ba(7), one Ba(9), two equivalent Ba(4), one V(5), and one V(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2V2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.762
_cell_length_b   5.784
_cell_length_c   23.009
_cell_angle_alpha   89.321
_cell_angle_beta   89.188
_cell_angle_gamma   61.118
_symmetry_Int_Tables_number   1
_cell_volume   671.305
_cell_formula_units_Z   5
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  0.658  0.685  0.608  1.0
  Ba  Ba1  1  0.668  0.666  0.106  1.0
  Ba  Ba2  1  0.655  0.689  0.797  1.0
  Ba  Ba3  1  0.676  0.655  0.300  1.0
  Ba  Ba4  1  0.997  0.998  0.003  1.0
  Ba  Ba5  1  0.005  0.995  0.503  1.0
  Ba  Ba6  1  0.348  0.307  0.398  1.0
  Ba  Ba7  1  0.333  0.328  0.899  1.0
  Ba  Ba8  1  0.323  0.331  0.207  1.0
  Ba  Ba9  1  0.325  0.347  0.705  1.0
  V  V10  1  0.668  0.675  0.459  1.0
  V  V11  1  0.628  0.681  0.948  1.0
  V  V12  1  0.984  0.009  0.862  1.0
  V  V13  1  0.970  0.052  0.650  1.0
  V  V14  1  0.042  0.936  0.356  1.0
  V  V15  1  0.979  0.005  0.255  1.0
  V  V16  1  0.995  0.005  0.143  1.0
  V  V17  1  0.983  0.034  0.752  1.0
  V  V18  1  0.344  0.316  0.547  1.0
  V  V19  1  0.361  0.321  0.056  1.0
  O  O20  1  0.291  0.855  0.701  1.0
  O  O21  1  0.322  0.826  0.899  1.0
  O  O22  1  0.353  0.806  0.403  1.0
  O  O23  1  0.849  0.850  0.700  1.0
  O  O24  1  0.851  0.846  0.204  1.0
  O  O25  1  0.838  0.823  0.903  1.0
  O  O26  1  0.852  0.810  0.403  1.0
  O  O27  1  0.180  0.672  0.298  1.0
  O  O28  1  0.172  0.666  0.103  1.0
  O  O29  1  0.834  0.340  0.907  1.0
  O  O30  1  0.004  0.497  0.502  1.0
  O  O31  1  0.851  0.301  0.203  1.0
  O  O32  1  0.817  0.344  0.701  1.0
  O  O33  1  0.161  0.182  0.602  1.0
  O  O34  1  0.169  0.164  0.102  1.0
  O  O35  1  0.151  0.150  0.803  1.0
  O  O36  1  0.179  0.126  0.304  1.0
  O  O37  1  0.491  0.506  0.003  1.0
  O  O38  1  0.505  0.497  0.503  1.0
  O  O39  1  0.491  0.007  0.001  1.0
  O  O40  1  0.505  0.997  0.502  1.0
  O  O41  1  0.667  0.166  0.103  1.0
  O  O42  1  0.656  0.181  0.602  1.0
  O  O43  1  0.686  0.162  0.805  1.0
  O  O44  1  0.709  0.168  0.313  1.0
[/CIF]
.
The compound described by Ba2V2O5 crystallizes in the triclinic P1 space group. There are ten inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted q6 geometry to one O(1), one O(11), one O(13), one O(19), one O(21), one O(4), two equivalent O(14), and two equivalent O(23) atoms. In the second Ba site, Ba(2) is bonded in a distorted q6 geometry to one O(12), one O(18), one O(20), one O(5), two equivalent O(15), two equivalent O(22), and two equivalent O(9) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(13), one O(2), one O(4), one O(6), two equivalent O(16), and two equivalent O(24) atoms. In the fourth Ba site, Ba(4) is bonded in a 10-coordinate geometry to one O(12), one O(3), one O(5), one O(7), two equivalent O(17), two equivalent O(25), and two equivalent O(8) atoms. In the fifth Ba site, Ba(5) is bonded in a distorted q6 geometry to one O(10), one O(15), one O(2), one O(22), one O(6), one O(9), two equivalent O(18), and two equivalent O(20) atoms. In the sixth Ba site, Ba(6) is bonded in a distorted q6 geometry to one O(14), one O(23), one O(3), one O(7), two equivalent O(11), two equivalent O(19), and two equivalent O(21) atoms. In the seventh Ba site, Ba(7) is bonded in a 10-coordinate geometry to one O(11), one O(17), one O(19), one O(21), one O(25), one O(8), two equivalent O(3), and two equivalent O(7) atoms. In the eighth Ba site, Ba(8) is bonded in a distorted q6 geometry to one O(16), one O(18), one O(20), one O(24), two equivalent O(10), two equivalent O(2), and two equivalent O(6) atoms. In the ninth Ba site, Ba(9) is bonded in a 10-coordinate geometry to one O(15), one O(17), one O(22), one O(25), one O(8), one O(9), two equivalent O(12), and two equivalent O(5) atoms. In the tenth Ba site, Ba(10) is bonded in a distorted q6 geometry to one O(14), one O(16), one O(23), one O(24), two equivalent O(1), two equivalent O(13), and two equivalent O(4) atoms. There are ten inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(19), one O(21), one O(3), and one O(7) atom to form corner-sharing VO5 square pyramids. In the second V site, V(2) is bonded to one O(10), one O(18), one O(2), one O(20), and one O(6) atom to form corner-sharing VO5 square pyramids. In the third V site, V(3) is bonded to one O(10), one O(16), one O(2), one O(24), and one O(6) atom to form a mixture of edge and corner-sharing VO5 square pyramids. In the fourth V site, V(4) is bonded to one O(1), one O(13), one O(14), one O(23), and one O(4) atom to form a mixture of face and corner-sharing VO5 square pyramids. In the fifth V site, V(5) is bonded to one O(17), one O(25), one O(3), one O(7), and one O(8) atom to form a mixture of face and corner-sharing VO5 square pyramids. In the sixth V site, V(6) is bonded to one O(12), one O(17), one O(25), one O(5), and one O(8) atom to form a mixture of face and edge-sharing VO5 square pyramids. In the seventh V site, V(7) is bonded to one O(12), one O(15), one O(22), one O(5), and one O(9) atom to form a mixture of edge and corner-sharing VO5 square pyramids. In the eighth V site, V(8) is bonded to one O(1), one O(13), one O(16), one O(24), and one O(4) atom to form a mixture of face and edge-sharing VO5 square pyramids. In the ninth V site, V(9) is bonded to one O(11), one O(14), one O(19), one O(21), and one O(23) atom to form corner-sharing VO5 square pyramids. In the tenth V site, V(10) is bonded to one O(15), one O(18), one O(20), one O(22), and one O(9) atom to form corner-sharing VO5 square pyramids. There are twenty-five inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ba(3), two equivalent Ba(10), one V(4), and one V(8) atom to form distorted corner-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles are 8°. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(3), one Ba(5), two equivalent Ba(8), one V(2), and one V(3) atom. In the third O site, O(3) is bonded to one Ba(4), one Ba(6), two equivalent Ba(7), one V(1), and one V(5) atom to form distorted corner-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(10), one V(4), and one V(8) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(9), one V(6), and one V(7) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Ba(3), one Ba(5), two equivalent Ba(8), one V(2), and one V(3) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Ba(4), one Ba(6), two equivalent Ba(7), one V(1), and one V(5) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Ba(7), one Ba(9), two equivalent Ba(4), one V(5), and one V(6) atom. In the ninth O site, O(9) is bonded to one Ba(5), one Ba(9), two equivalent Ba(2), one V(10), and one V(7) atom to form a mixture of distorted edge and corner-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Ba(3), one Ba(5), two equivalent Ba(8), one V(2), and one V(3) atom. In the eleventh O site, O(11) is bonded in a distorted linear geometry to one Ba(1), one Ba(7), two equivalent Ba(6), one V(1), and one V(9) atom. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(9), one V(6), and one V(7) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(10), one V(4), and one V(8) atom. In the fourteenth O site, O(14) is bonded in a distorted linear geometry to one Ba(10), one Ba(6), two equivalent Ba(1), one V(4), and one V(9) atom. In the fifteenth O site, O(15) is bonded in a distorted linear geometry to one Ba(5), one Ba(9), two equivalent Ba(2), one V(10), and one V(7) atom. In the sixteenth O site, O(16) is bonded in a 2-coordinate geometry to one Ba(10), one Ba(8), two equivalent Ba(3), one V(3), and one V(8) atom. In the seventeenth O site, O(17) is bonded in a 6-coordinate geometry to one Ba(7), one Ba(9), two equivalent Ba(4), one V(5), and one V(6) atom. In the eighteenth O site, O(18) is bonded in a distorted linear geometry to one Ba(2), one Ba(8), two equivalent Ba(5), one V(10), and one V(2) atom. In the nineteenth O site, O(19) is bonded in a distorted linear geometry to one Ba(1), one Ba(7), two equivalent Ba(6), one V(1), and one V(9) atom. In the twentieth O site, O(20) is bonded to one Ba(2), one Ba(8), two equivalent Ba(5), one V(10), and one V(2) atom to form a mixture of distorted edge and corner-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the twenty-first O site, O(21) is bonded in a distorted linear geometry to one Ba(1), one Ba(7), two equivalent Ba(6), one V(1), and one V(9) atom. In the twenty-second O site, O(22) is bonded in a distorted linear geometry to one Ba(5), one Ba(9), two equivalent Ba(2), one V(10), and one V(7) atom. In the twenty-third O site, O(23) is bonded in a distorted linear geometry to one Ba(10), one Ba(6), two equivalent Ba(1), one V(4), and one V(9) atom. In the twenty-fourth O site, O(24) is bonded in a 6-coordinate geometry to one Ba(10), one Ba(8), two equivalent Ba(3), one V(3), and one V(8) atom. In the twenty-fifth O site, O(25) is bonded in a 6-coordinate geometry to one Ba(7), one Ba(9), two equivalent Ba(4), one V(5), and one V(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2V2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.762
_cell_length_b   5.784
_cell_length_c   23.009
_cell_angle_alpha   89.321
_cell_angle_beta   89.188
_cell_angle_gamma   61.118
_symmetry_Int_Tables_number   1
_cell_volume   671.305
_cell_formula_units_Z   5
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  0.658  0.685  0.608  1.0
  Ba  Ba1  1  0.668  0.666  0.106  1.0
  Ba  Ba2  1  0.655  0.689  0.797  1.0
  Ba  Ba3  1  0.676  0.655  0.300  1.0
  Ba  Ba4  1  0.997  0.998  0.003  1.0
  Ba  Ba5  1  0.005  0.995  0.503  1.0
  Ba  Ba6  1  0.348  0.307  0.398  1.0
  Ba  Ba7  1  0.333  0.328  0.899  1.0
  Ba  Ba8  1  0.323  0.331  0.207  1.0
  Ba  Ba9  1  0.325  0.347  0.705  1.0
  V  V10  1  0.668  0.675  0.459  1.0
  V  V11  1  0.628  0.681  0.948  1.0
  V  V12  1  0.984  0.009  0.862  1.0
  V  V13  1  0.970  0.052  0.650  1.0
  V  V14  1  0.042  0.936  0.356  1.0
  V  V15  1  0.979  0.005  0.255  1.0
  V  V16  1  0.995  0.005  0.143  1.0
  V  V17  1  0.983  0.034  0.752  1.0
  V  V18  1  0.344  0.316  0.547  1.0
  V  V19  1  0.361  0.321  0.056  1.0
  O  O20  1  0.291  0.855  0.701  1.0
  O  O21  1  0.322  0.826  0.899  1.0
  O  O22  1  0.353  0.806  0.403  1.0
  O  O23  1  0.849  0.850  0.700  1.0
  O  O24  1  0.851  0.846  0.204  1.0
  O  O25  1  0.838  0.823  0.903  1.0
  O  O26  1  0.852  0.810  0.403  1.0
  O  O27  1  0.180  0.672  0.298  1.0
  O  O28  1  0.172  0.666  0.103  1.0
  O  O29  1  0.834  0.340  0.907  1.0
  O  O30  1  0.004  0.497  0.502  1.0
  O  O31  1  0.851  0.301  0.203  1.0
  O  O32  1  0.817  0.344  0.701  1.0
  O  O33  1  0.161  0.182  0.602  1.0
  O  O34  1  0.169  0.164  0.102  1.0
  O  O35  1  0.151  0.150  0.803  1.0
  O  O36  1  0.179  0.126  0.304  1.0
  O  O37  1  0.491  0.506  0.003  1.0
  O  O38  1  0.505  0.497  0.503  1.0
  O  O39  1  0.491  0.007  0.001  1.0
  O  O40  1  0.505  0.997  0.502  1.0
  O  O41  1  0.667  0.166  0.103  1.0
  O  O42  1  0.656  0.181  0.602  1.0
  O  O43  1  0.686  0.162  0.805  1.0
  O  O44  1  0.709  0.168  0.313  1.0
[/CIF]
.