The material described by Na4VO4 crystallizes in the triclinic P-1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form NaO5 square pyramids that share corners with three equivalent Na(2)O5 square pyramids, corners with three equivalent V(1)O4 tetrahedra,  a cornercorner with one Na(3)O4 trigonal pyramid, corners with two equivalent Na(4)O4 trigonal pyramids, edges with two equivalent Na(1)O5 square pyramids, edges with three equivalent Na(2)O5 square pyramids,  an edgeedge with one V(1)O4 tetrahedra, and edges with two equivalent Na(3)O4 trigonal pyramids. In the second Na site, Na(2) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted NaO5 square pyramids that share corners with three equivalent Na(1)O5 square pyramids,  a cornercorner with one V(1)O4 tetrahedra, corners with two equivalent Na(4)O4 trigonal pyramids, corners with three equivalent Na(3)O4 trigonal pyramids, edges with two equivalent Na(2)O5 square pyramids, edges with three equivalent Na(1)O5 square pyramids, edges with two equivalent V(1)O4 tetrahedra, and  an edgeedge with one Na(3)O4 trigonal pyramid. In the third Na site, Na(3) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted NaO4 trigonal pyramids that share  a cornercorner with one Na(1)O5 square pyramid, corners with three equivalent Na(2)O5 square pyramids, corners with four equivalent V(1)O4 tetrahedra, corners with four equivalent Na(4)O4 trigonal pyramids,  an edgeedge with one Na(2)O5 square pyramid, and edges with two equivalent Na(1)O5 square pyramids. In the fourth Na site, Na(4) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent Na(1)O5 square pyramids, corners with two equivalent Na(2)O5 square pyramids, corners with four equivalent V(1)O4 tetrahedra, corners with four equivalent Na(3)O4 trigonal pyramids, and edges with two equivalent Na(4)O4 trigonal pyramids. V(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form VO4 tetrahedra that share  a cornercorner with one Na(2)O5 square pyramid, corners with three equivalent Na(1)O5 square pyramids, corners with four equivalent Na(3)O4 trigonal pyramids, corners with four equivalent Na(4)O4 trigonal pyramids,  an edgeedge with one Na(1)O5 square pyramid, and edges with two equivalent Na(2)O5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Na(3), two equivalent Na(1), two equivalent Na(2), and one V(1) atom to form a mixture of edge and corner-sharing ONa5V octahedra. The corner-sharing octahedral tilt angles range from 10-27°. In the second O site, O(2) is bonded to one Na(3), two equivalent Na(1), two equivalent Na(2), and one V(1) atom to form a mixture of distorted edge and corner-sharing ONa5V octahedra. The corner-sharing octahedral tilt angles range from 10-27°. In the third O site, O(3) is bonded to one Na(1), one Na(2), one Na(3), two equivalent Na(4), and one V(1) atom to form a mixture of distorted edge and corner-sharing ONa5V octahedra. The corner-sharing octahedral tilt angles range from 14-16°. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Na(3), two equivalent Na(4), and one V(1) atom. is represented by the CIF file [CIF]
data_Na4VO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.702
_cell_length_b   5.714
_cell_length_c   8.540
_cell_angle_alpha   79.524
_cell_angle_beta   69.617
_cell_angle_gamma   68.767
_symmetry_Int_Tables_number   1
_cell_volume   242.628
_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  0.478  0.731  0.566  1.0
  Na  Na1  1  0.949  0.234  0.607  1.0
  Na  Na2  1  0.522  0.269  0.434  1.0
  Na  Na3  1  0.051  0.766  0.393  1.0
  Na  Na4  1  0.608  0.740  0.178  1.0
  Na  Na5  1  0.760  0.247  0.015  1.0
  Na  Na6  1  0.240  0.753  0.985  1.0
  Na  Na7  1  0.392  0.260  0.822  1.0
  V  V8  1  0.158  0.282  0.245  1.0
  V  V9  1  0.842  0.718  0.755  1.0
  O  O10  1  0.695  0.974  0.623  1.0
  O  O11  1  0.163  0.516  0.643  1.0
  O  O12  1  0.837  0.484  0.357  1.0
  O  O13  1  0.305  0.026  0.377  1.0
  O  O14  1  0.366  0.477  0.200  1.0
  O  O15  1  0.140  0.137  0.083  1.0
  O  O16  1  0.634  0.523  0.800  1.0
  O  O17  1  0.860  0.863  0.917  1.0
[/CIF]
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The material described by Na4VO4 crystallizes in the triclinic P-1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form NaO5 square pyramids that share corners with three equivalent Na(2)O5 square pyramids, corners with three equivalent V(1)O4 tetrahedra,  a cornercorner with one Na(3)O4 trigonal pyramid, corners with two equivalent Na(4)O4 trigonal pyramids, edges with two equivalent Na(1)O5 square pyramids, edges with three equivalent Na(2)O5 square pyramids,  an edgeedge with one V(1)O4 tetrahedra, and edges with two equivalent Na(3)O4 trigonal pyramids. In the second Na site, Na(2) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted NaO5 square pyramids that share corners with three equivalent Na(1)O5 square pyramids,  a cornercorner with one V(1)O4 tetrahedra, corners with two equivalent Na(4)O4 trigonal pyramids, corners with three equivalent Na(3)O4 trigonal pyramids, edges with two equivalent Na(2)O5 square pyramids, edges with three equivalent Na(1)O5 square pyramids, edges with two equivalent V(1)O4 tetrahedra, and  an edgeedge with one Na(3)O4 trigonal pyramid. In the third Na site, Na(3) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted NaO4 trigonal pyramids that share  a cornercorner with one Na(1)O5 square pyramid, corners with three equivalent Na(2)O5 square pyramids, corners with four equivalent V(1)O4 tetrahedra, corners with four equivalent Na(4)O4 trigonal pyramids,  an edgeedge with one Na(2)O5 square pyramid, and edges with two equivalent Na(1)O5 square pyramids. In the fourth Na site, Na(4) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent Na(1)O5 square pyramids, corners with two equivalent Na(2)O5 square pyramids, corners with four equivalent V(1)O4 tetrahedra, corners with four equivalent Na(3)O4 trigonal pyramids, and edges with two equivalent Na(4)O4 trigonal pyramids. V(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form VO4 tetrahedra that share  a cornercorner with one Na(2)O5 square pyramid, corners with three equivalent Na(1)O5 square pyramids, corners with four equivalent Na(3)O4 trigonal pyramids, corners with four equivalent Na(4)O4 trigonal pyramids,  an edgeedge with one Na(1)O5 square pyramid, and edges with two equivalent Na(2)O5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Na(3), two equivalent Na(1), two equivalent Na(2), and one V(1) atom to form a mixture of edge and corner-sharing ONa5V octahedra. The corner-sharing octahedral tilt angles range from 10-27°. In the second O site, O(2) is bonded to one Na(3), two equivalent Na(1), two equivalent Na(2), and one V(1) atom to form a mixture of distorted edge and corner-sharing ONa5V octahedra. The corner-sharing octahedral tilt angles range from 10-27°. In the third O site, O(3) is bonded to one Na(1), one Na(2), one Na(3), two equivalent Na(4), and one V(1) atom to form a mixture of distorted edge and corner-sharing ONa5V octahedra. The corner-sharing octahedral tilt angles range from 14-16°. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Na(3), two equivalent Na(4), and one V(1) atom. is represented by the CIF file [CIF]
data_Na4VO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.702
_cell_length_b   5.714
_cell_length_c   8.540
_cell_angle_alpha   79.524
_cell_angle_beta   69.617
_cell_angle_gamma   68.767
_symmetry_Int_Tables_number   1
_cell_volume   242.628
_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  0.478  0.731  0.566  1.0
  Na  Na1  1  0.949  0.234  0.607  1.0
  Na  Na2  1  0.522  0.269  0.434  1.0
  Na  Na3  1  0.051  0.766  0.393  1.0
  Na  Na4  1  0.608  0.740  0.178  1.0
  Na  Na5  1  0.760  0.247  0.015  1.0
  Na  Na6  1  0.240  0.753  0.985  1.0
  Na  Na7  1  0.392  0.260  0.822  1.0
  V  V8  1  0.158  0.282  0.245  1.0
  V  V9  1  0.842  0.718  0.755  1.0
  O  O10  1  0.695  0.974  0.623  1.0
  O  O11  1  0.163  0.516  0.643  1.0
  O  O12  1  0.837  0.484  0.357  1.0
  O  O13  1  0.305  0.026  0.377  1.0
  O  O14  1  0.366  0.477  0.200  1.0
  O  O15  1  0.140  0.137  0.083  1.0
  O  O16  1  0.634  0.523  0.800  1.0
  O  O17  1  0.860  0.863  0.917  1.0
[/CIF]
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