The structure described by BaV2(P2O7)2 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(6), and two equivalent O(7) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-49°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-49°. There are seven inequivalent O sites. In the first O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one V(2), and one P(1) atom. In the second O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one V(1), and one P(1) atom. In the third O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the fifth O site, O(6) is bonded in a 3-coordinate geometry to one Ba(1), one V(2), and one P(2) atom. In the sixth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one V(1), and one P(2) atom. In the seventh O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one V(1), and one P(1) atom. is represented by the CIF card [CIF]
data_BaV2(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.593
_cell_length_b   7.593
_cell_length_c   9.948
_cell_angle_alpha   80.608
_cell_angle_beta   80.608
_cell_angle_gamma   89.418
_symmetry_Int_Tables_number   1
_cell_volume   558.262
_cell_formula_units_Z   2
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  0.500  0.000  1.0
  Ba  Ba1  1  0.500  0.000  0.500  1.0
  V  V2  1  0.000  0.000  0.500  1.0
  V  V3  1  0.000  0.000  0.000  1.0
  V  V4  1  0.545  0.455  0.750  1.0
  V  V5  1  0.455  0.545  0.250  1.0
  P  P6  1  0.179  0.259  0.703  1.0
  P  P7  1  0.741  0.821  0.797  1.0
  P  P8  1  0.821  0.741  0.297  1.0
  P  P9  1  0.259  0.179  0.203  1.0
  P  P10  1  0.249  0.624  0.555  1.0
  P  P11  1  0.376  0.751  0.945  1.0
  P  P12  1  0.751  0.376  0.445  1.0
  P  P13  1  0.624  0.249  0.055  1.0
  O  O14  1  0.056  0.215  0.842  1.0
  O  O15  1  0.785  0.944  0.658  1.0
  O  O16  1  0.944  0.785  0.158  1.0
  O  O17  1  0.215  0.056  0.342  1.0
  O  O18  1  0.379  0.260  0.708  1.0
  O  O19  1  0.740  0.621  0.792  1.0
  O  O20  1  0.621  0.740  0.292  1.0
  O  O21  1  0.260  0.379  0.208  1.0
  O  O22  1  0.145  0.147  0.596  1.0
  O  O23  1  0.853  0.855  0.904  1.0
  O  O24  1  0.855  0.853  0.404  1.0
  O  O25  1  0.147  0.145  0.096  1.0
  O  O26  1  0.126  0.466  0.653  1.0
  O  O27  1  0.534  0.874  0.847  1.0
  O  O28  1  0.592  0.271  0.906  1.0
  O  O29  1  0.729  0.408  0.594  1.0
  O  O30  1  0.408  0.729  0.094  1.0
  O  O31  1  0.271  0.592  0.406  1.0
  O  O32  1  0.634  0.428  0.109  1.0
  O  O33  1  0.572  0.366  0.391  1.0
  O  O34  1  0.366  0.572  0.891  1.0
  O  O35  1  0.428  0.634  0.609  1.0
  O  O36  1  0.794  0.146  0.077  1.0
  O  O37  1  0.854  0.206  0.423  1.0
  O  O38  1  0.206  0.854  0.923  1.0
  O  O39  1  0.146  0.794  0.577  1.0
  O  O40  1  0.466  0.126  0.153  1.0
  O  O41  1  0.874  0.534  0.347  1.0
[/CIF]
.
The structure described by BaV2(P2O7)2 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(6), and two equivalent O(7) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-49°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-49°. There are seven inequivalent O sites. In the first O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one V(2), and one P(1) atom. In the second O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one V(1), and one P(1) atom. In the third O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the fifth O site, O(6) is bonded in a 3-coordinate geometry to one Ba(1), one V(2), and one P(2) atom. In the sixth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one V(1), and one P(2) atom. In the seventh O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one V(1), and one P(1) atom. is represented by the CIF card [CIF]
data_BaV2(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.593
_cell_length_b   7.593
_cell_length_c   9.948
_cell_angle_alpha   80.608
_cell_angle_beta   80.608
_cell_angle_gamma   89.418
_symmetry_Int_Tables_number   1
_cell_volume   558.262
_cell_formula_units_Z   2
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  0.500  0.000  1.0
  Ba  Ba1  1  0.500  0.000  0.500  1.0
  V  V2  1  0.000  0.000  0.500  1.0
  V  V3  1  0.000  0.000  0.000  1.0
  V  V4  1  0.545  0.455  0.750  1.0
  V  V5  1  0.455  0.545  0.250  1.0
  P  P6  1  0.179  0.259  0.703  1.0
  P  P7  1  0.741  0.821  0.797  1.0
  P  P8  1  0.821  0.741  0.297  1.0
  P  P9  1  0.259  0.179  0.203  1.0
  P  P10  1  0.249  0.624  0.555  1.0
  P  P11  1  0.376  0.751  0.945  1.0
  P  P12  1  0.751  0.376  0.445  1.0
  P  P13  1  0.624  0.249  0.055  1.0
  O  O14  1  0.056  0.215  0.842  1.0
  O  O15  1  0.785  0.944  0.658  1.0
  O  O16  1  0.944  0.785  0.158  1.0
  O  O17  1  0.215  0.056  0.342  1.0
  O  O18  1  0.379  0.260  0.708  1.0
  O  O19  1  0.740  0.621  0.792  1.0
  O  O20  1  0.621  0.740  0.292  1.0
  O  O21  1  0.260  0.379  0.208  1.0
  O  O22  1  0.145  0.147  0.596  1.0
  O  O23  1  0.853  0.855  0.904  1.0
  O  O24  1  0.855  0.853  0.404  1.0
  O  O25  1  0.147  0.145  0.096  1.0
  O  O26  1  0.126  0.466  0.653  1.0
  O  O27  1  0.534  0.874  0.847  1.0
  O  O28  1  0.592  0.271  0.906  1.0
  O  O29  1  0.729  0.408  0.594  1.0
  O  O30  1  0.408  0.729  0.094  1.0
  O  O31  1  0.271  0.592  0.406  1.0
  O  O32  1  0.634  0.428  0.109  1.0
  O  O33  1  0.572  0.366  0.391  1.0
  O  O34  1  0.366  0.572  0.891  1.0
  O  O35  1  0.428  0.634  0.609  1.0
  O  O36  1  0.794  0.146  0.077  1.0
  O  O37  1  0.854  0.206  0.423  1.0
  O  O38  1  0.206  0.854  0.923  1.0
  O  O39  1  0.146  0.794  0.577  1.0
  O  O40  1  0.466  0.126  0.153  1.0
  O  O41  1  0.874  0.534  0.347  1.0
[/CIF]
.