The crystal structure described by Na3VP2O9 crystallizes in the monoclinic C2/m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(7), and two equivalent O(4) atoms. In the third Na site, Na(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form distorted NaO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Na(3)O6 octahedra, and edges with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. V(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-67°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with two equivalent Na(3)O6 octahedra and corners with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-63°. In the second P site, P(2) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and edges with two equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one V(1), and one P(2) atom. In the second O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one P(2) atom. In the third O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Na(3) and one P(2) atom. In the fourth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Na(2) and two equivalent V(1) atoms. In the fifth O site, O(1) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(1), and one P(1) atom. In the sixth O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), two equivalent Na(3), and one P(1) atom. In the seventh O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one V(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Na3VP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.698
_cell_length_b   8.698
_cell_length_c   7.423
_cell_angle_alpha   86.224
_cell_angle_beta   86.224
_cell_angle_gamma   47.318
_symmetry_Int_Tables_number   1
_cell_volume   411.773
_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
  Na  Na0  1  0.779  0.221  0.000  1.0
  Na  Na1  1  0.221  0.779  0.000  1.0
  Na  Na2  1  0.606  0.606  0.300  1.0
  Na  Na3  1  0.394  0.394  0.700  1.0
  Na  Na4  1  0.000  0.500  0.500  1.0
  Na  Na5  1  0.500  0.000  0.500  1.0
  V  V6  1  0.000  0.500  0.000  1.0
  V  V7  1  0.500  0.000  0.000  1.0
  P  P8  1  0.381  0.381  0.227  1.0
  P  P9  1  0.619  0.619  0.773  1.0
  P  P10  1  0.128  0.128  0.288  1.0
  P  P11  1  0.872  0.872  0.712  1.0
  O  O12  1  0.476  0.476  0.204  1.0
  O  O13  1  0.524  0.524  0.796  1.0
  O  O14  1  0.342  0.342  0.420  1.0
  O  O15  1  0.658  0.658  0.580  1.0
  O  O16  1  0.168  0.530  0.121  1.0
  O  O17  1  0.530  0.168  0.121  1.0
  O  O18  1  0.832  0.470  0.879  1.0
  O  O19  1  0.470  0.832  0.879  1.0
  O  O20  1  0.995  0.366  0.211  1.0
  O  O21  1  0.366  0.995  0.211  1.0
  O  O22  1  0.005  0.634  0.789  1.0
  O  O23  1  0.634  0.005  0.789  1.0
  O  O24  1  0.044  0.044  0.205  1.0
  O  O25  1  0.956  0.956  0.795  1.0
  O  O26  1  0.136  0.136  0.489  1.0
  O  O27  1  0.864  0.864  0.511  1.0
  O  O28  1  0.245  0.245  0.920  1.0
  O  O29  1  0.755  0.755  0.080  1.0
[/CIF]
.
The crystal structure described by Na3VP2O9 crystallizes in the monoclinic C2/m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(7), and two equivalent O(4) atoms. In the third Na site, Na(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form distorted NaO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Na(3)O6 octahedra, and edges with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. V(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-67°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with two equivalent Na(3)O6 octahedra and corners with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-63°. In the second P site, P(2) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and edges with two equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one V(1), and one P(2) atom. In the second O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one P(2) atom. In the third O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Na(3) and one P(2) atom. In the fourth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Na(2) and two equivalent V(1) atoms. In the fifth O site, O(1) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(1), and one P(1) atom. In the sixth O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), two equivalent Na(3), and one P(1) atom. In the seventh O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one V(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Na3VP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.698
_cell_length_b   8.698
_cell_length_c   7.423
_cell_angle_alpha   86.224
_cell_angle_beta   86.224
_cell_angle_gamma   47.318
_symmetry_Int_Tables_number   1
_cell_volume   411.773
_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
  Na  Na0  1  0.779  0.221  0.000  1.0
  Na  Na1  1  0.221  0.779  0.000  1.0
  Na  Na2  1  0.606  0.606  0.300  1.0
  Na  Na3  1  0.394  0.394  0.700  1.0
  Na  Na4  1  0.000  0.500  0.500  1.0
  Na  Na5  1  0.500  0.000  0.500  1.0
  V  V6  1  0.000  0.500  0.000  1.0
  V  V7  1  0.500  0.000  0.000  1.0
  P  P8  1  0.381  0.381  0.227  1.0
  P  P9  1  0.619  0.619  0.773  1.0
  P  P10  1  0.128  0.128  0.288  1.0
  P  P11  1  0.872  0.872  0.712  1.0
  O  O12  1  0.476  0.476  0.204  1.0
  O  O13  1  0.524  0.524  0.796  1.0
  O  O14  1  0.342  0.342  0.420  1.0
  O  O15  1  0.658  0.658  0.580  1.0
  O  O16  1  0.168  0.530  0.121  1.0
  O  O17  1  0.530  0.168  0.121  1.0
  O  O18  1  0.832  0.470  0.879  1.0
  O  O19  1  0.470  0.832  0.879  1.0
  O  O20  1  0.995  0.366  0.211  1.0
  O  O21  1  0.366  0.995  0.211  1.0
  O  O22  1  0.005  0.634  0.789  1.0
  O  O23  1  0.634  0.005  0.789  1.0
  O  O24  1  0.044  0.044  0.205  1.0
  O  O25  1  0.956  0.956  0.795  1.0
  O  O26  1  0.136  0.136  0.489  1.0
  O  O27  1  0.864  0.864  0.511  1.0
  O  O28  1  0.245  0.245  0.920  1.0
  O  O29  1  0.755  0.755  0.080  1.0
[/CIF]
.