The structure described by Ba2V2O7 crystallizes in the triclinic P-1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(14), one O(3), one O(5), one O(7), one O(8), and two equivalent O(13) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(1), one O(11), one O(13), one O(14), one O(2), one O(3), one O(5), one O(8), and one O(9) atom. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one O(10), one O(11), one O(12), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(6), one O(7), one O(9), and two equivalent O(4) atoms. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(13), one O(2), one O(3), and one O(8) atom to form corner-sharing VO4 tetrahedra. In the second V site, V(2) is bonded to one O(1), one O(14), one O(2), and one O(9) atom to form corner-sharing VO4 tetrahedra. In the third V site, V(3) is bonded to one O(10), one O(12), one O(4), and one O(7) atom to form corner-sharing VO4 tetrahedra. In the fourth V site, V(4) is bonded to one O(11), one O(12), one O(5), and one O(6) atom to form corner-sharing VO4 tetrahedra. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(4), and one V(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one V(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(4), and one V(3) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), and one V(4) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), one Ba(4), and one V(3) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one V(1) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), one Ba(4), and one V(2) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), one Ba(4), and one V(3) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), one Ba(4), and one V(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Ba(3), one V(3), and one V(4) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one V(1) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2V2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.363
_cell_length_b   7.365
_cell_length_c   13.639
_cell_angle_alpha   80.696
_cell_angle_beta   87.539
_cell_angle_gamma   89.636
_symmetry_Int_Tables_number   1
_cell_volume   729.214
_cell_formula_units_Z   4
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  0.586  0.330  0.158  1.0
  Ba  Ba1  1  0.414  0.670  0.842  1.0
  Ba  Ba2  1  0.171  0.716  0.142  1.0
  Ba  Ba3  1  0.829  0.284  0.858  1.0
  Ba  Ba4  1  0.271  0.258  0.656  1.0
  Ba  Ba5  1  0.729  0.742  0.344  1.0
  Ba  Ba6  1  0.861  0.869  0.642  1.0
  Ba  Ba7  1  0.139  0.131  0.358  1.0
  V  V8  1  0.342  0.191  0.916  1.0
  V  V9  1  0.658  0.809  0.084  1.0
  V  V10  1  0.066  0.197  0.106  1.0
  V  V11  1  0.934  0.803  0.894  1.0
  V  V12  1  0.329  0.803  0.586  1.0
  V  V13  1  0.671  0.197  0.414  1.0
  V  V14  1  0.271  0.600  0.397  1.0
  V  V15  1  0.729  0.400  0.603  1.0
  O  O16  1  0.799  0.668  0.836  1.0
  O  O17  1  0.201  0.332  0.164  1.0
  O  O18  1  0.798  0.924  0.978  1.0
  O  O19  1  0.202  0.076  0.022  1.0
  O  O20  1  0.555  0.952  0.153  1.0
  O  O21  1  0.445  0.048  0.847  1.0
  O  O22  1  0.186  0.983  0.552  1.0
  O  O23  1  0.814  0.017  0.448  1.0
  O  O24  1  0.406  0.557  0.299  1.0
  O  O25  1  0.594  0.443  0.701  1.0
  O  O26  1  0.814  0.597  0.538  1.0
  O  O27  1  0.186  0.403  0.462  1.0
  O  O28  1  0.205  0.646  0.664  1.0
  O  O29  1  0.795  0.354  0.336  1.0
  O  O30  1  0.792  0.663  0.158  1.0
  O  O31  1  0.208  0.337  0.842  1.0
  O  O32  1  0.978  0.033  0.196  1.0
  O  O33  1  0.022  0.967  0.804  1.0
  O  O34  1  0.507  0.119  0.348  1.0
  O  O35  1  0.493  0.881  0.652  1.0
  O  O36  1  0.896  0.258  0.653  1.0
  O  O37  1  0.104  0.742  0.347  1.0
  O  O38  1  0.589  0.286  0.525  1.0
  O  O39  1  0.411  0.714  0.475  1.0
  O  O40  1  0.504  0.324  0.955  1.0
  O  O41  1  0.496  0.676  0.045  1.0
  O  O42  1  0.897  0.318  0.047  1.0
  O  O43  1  0.103  0.682  0.953  1.0
[/CIF]
.
The structure described by Ba2V2O7 crystallizes in the triclinic P-1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(14), one O(3), one O(5), one O(7), one O(8), and two equivalent O(13) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(1), one O(11), one O(13), one O(14), one O(2), one O(3), one O(5), one O(8), and one O(9) atom. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one O(10), one O(11), one O(12), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(6), one O(7), one O(9), and two equivalent O(4) atoms. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(13), one O(2), one O(3), and one O(8) atom to form corner-sharing VO4 tetrahedra. In the second V site, V(2) is bonded to one O(1), one O(14), one O(2), and one O(9) atom to form corner-sharing VO4 tetrahedra. In the third V site, V(3) is bonded to one O(10), one O(12), one O(4), and one O(7) atom to form corner-sharing VO4 tetrahedra. In the fourth V site, V(4) is bonded to one O(11), one O(12), one O(5), and one O(6) atom to form corner-sharing VO4 tetrahedra. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(4), and one V(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one V(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(4), and one V(3) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), and one V(4) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), one Ba(4), and one V(3) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one V(1) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), one Ba(4), and one V(2) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), one Ba(4), and one V(3) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), one Ba(4), and one V(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Ba(3), one V(3), and one V(4) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one V(1) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2V2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.363
_cell_length_b   7.365
_cell_length_c   13.639
_cell_angle_alpha   80.696
_cell_angle_beta   87.539
_cell_angle_gamma   89.636
_symmetry_Int_Tables_number   1
_cell_volume   729.214
_cell_formula_units_Z   4
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  0.586  0.330  0.158  1.0
  Ba  Ba1  1  0.414  0.670  0.842  1.0
  Ba  Ba2  1  0.171  0.716  0.142  1.0
  Ba  Ba3  1  0.829  0.284  0.858  1.0
  Ba  Ba4  1  0.271  0.258  0.656  1.0
  Ba  Ba5  1  0.729  0.742  0.344  1.0
  Ba  Ba6  1  0.861  0.869  0.642  1.0
  Ba  Ba7  1  0.139  0.131  0.358  1.0
  V  V8  1  0.342  0.191  0.916  1.0
  V  V9  1  0.658  0.809  0.084  1.0
  V  V10  1  0.066  0.197  0.106  1.0
  V  V11  1  0.934  0.803  0.894  1.0
  V  V12  1  0.329  0.803  0.586  1.0
  V  V13  1  0.671  0.197  0.414  1.0
  V  V14  1  0.271  0.600  0.397  1.0
  V  V15  1  0.729  0.400  0.603  1.0
  O  O16  1  0.799  0.668  0.836  1.0
  O  O17  1  0.201  0.332  0.164  1.0
  O  O18  1  0.798  0.924  0.978  1.0
  O  O19  1  0.202  0.076  0.022  1.0
  O  O20  1  0.555  0.952  0.153  1.0
  O  O21  1  0.445  0.048  0.847  1.0
  O  O22  1  0.186  0.983  0.552  1.0
  O  O23  1  0.814  0.017  0.448  1.0
  O  O24  1  0.406  0.557  0.299  1.0
  O  O25  1  0.594  0.443  0.701  1.0
  O  O26  1  0.814  0.597  0.538  1.0
  O  O27  1  0.186  0.403  0.462  1.0
  O  O28  1  0.205  0.646  0.664  1.0
  O  O29  1  0.795  0.354  0.336  1.0
  O  O30  1  0.792  0.663  0.158  1.0
  O  O31  1  0.208  0.337  0.842  1.0
  O  O32  1  0.978  0.033  0.196  1.0
  O  O33  1  0.022  0.967  0.804  1.0
  O  O34  1  0.507  0.119  0.348  1.0
  O  O35  1  0.493  0.881  0.652  1.0
  O  O36  1  0.896  0.258  0.653  1.0
  O  O37  1  0.104  0.742  0.347  1.0
  O  O38  1  0.589  0.286  0.525  1.0
  O  O39  1  0.411  0.714  0.475  1.0
  O  O40  1  0.504  0.324  0.955  1.0
  O  O41  1  0.496  0.676  0.045  1.0
  O  O42  1  0.897  0.318  0.047  1.0
  O  O43  1  0.103  0.682  0.953  1.0
[/CIF]
.