The material described by Na3VO3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. V(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted edge-sharing VO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(2), one Na(3), two equivalent Na(1), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Na(2), two equivalent Na(3), and one V(1) atom. In the third O site, O(3) is bonded in a 7-coordinate geometry to two equivalent Na(1), two equivalent Na(2), two equivalent Na(3), and one V(1) atom. is represented by the CIF card [CIF]
data_Na3VO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.164
_cell_length_b   6.310
_cell_length_c   10.688
_cell_angle_alpha   89.999
_cell_angle_beta   90.007
_cell_angle_gamma   87.495
_symmetry_Int_Tables_number   1
_cell_volume   415.312
_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
  Na  Na0  1  0.043  0.892  0.779  1.0
  Na  Na1  1  0.352  0.866  0.010  1.0
  Na  Na2  1  0.520  0.982  0.286  1.0
  Na  Na3  1  0.043  0.392  0.721  1.0
  Na  Na4  1  0.480  0.518  0.786  1.0
  Na  Na5  1  0.352  0.366  0.490  1.0
  Na  Na6  1  0.648  0.634  0.510  1.0
  Na  Na7  1  0.520  0.482  0.214  1.0
  Na  Na8  1  0.957  0.608  0.279  1.0
  Na  Na9  1  0.480  0.018  0.714  1.0
  Na  Na10  1  0.648  0.134  0.990  1.0
  Na  Na11  1  0.957  0.108  0.221  1.0
  V  V12  1  0.167  0.824  0.495  1.0
  V  V13  1  0.167  0.324  0.005  1.0
  V  V14  1  0.833  0.676  0.995  1.0
  V  V15  1  0.833  0.176  0.505  1.0
  O  O16  1  0.137  0.619  0.939  1.0
  O  O17  1  0.315  0.695  0.359  1.0
  O  O18  1  0.264  0.667  0.634  1.0
  O  O19  1  0.736  0.833  0.134  1.0
  O  O20  1  0.685  0.804  0.859  1.0
  O  O21  1  0.863  0.881  0.439  1.0
  O  O22  1  0.137  0.119  0.561  1.0
  O  O23  1  0.315  0.196  0.141  1.0
  O  O24  1  0.264  0.167  0.866  1.0
  O  O25  1  0.736  0.333  0.366  1.0
  O  O26  1  0.685  0.305  0.641  1.0
  O  O27  1  0.863  0.381  0.061  1.0
[/CIF]
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The material described by Na3VO3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. V(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted edge-sharing VO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(2), one Na(3), two equivalent Na(1), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Na(2), two equivalent Na(3), and one V(1) atom. In the third O site, O(3) is bonded in a 7-coordinate geometry to two equivalent Na(1), two equivalent Na(2), two equivalent Na(3), and one V(1) atom. is represented by the CIF card [CIF]
data_Na3VO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.164
_cell_length_b   6.310
_cell_length_c   10.688
_cell_angle_alpha   89.999
_cell_angle_beta   90.007
_cell_angle_gamma   87.495
_symmetry_Int_Tables_number   1
_cell_volume   415.312
_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
  Na  Na0  1  0.043  0.892  0.779  1.0
  Na  Na1  1  0.352  0.866  0.010  1.0
  Na  Na2  1  0.520  0.982  0.286  1.0
  Na  Na3  1  0.043  0.392  0.721  1.0
  Na  Na4  1  0.480  0.518  0.786  1.0
  Na  Na5  1  0.352  0.366  0.490  1.0
  Na  Na6  1  0.648  0.634  0.510  1.0
  Na  Na7  1  0.520  0.482  0.214  1.0
  Na  Na8  1  0.957  0.608  0.279  1.0
  Na  Na9  1  0.480  0.018  0.714  1.0
  Na  Na10  1  0.648  0.134  0.990  1.0
  Na  Na11  1  0.957  0.108  0.221  1.0
  V  V12  1  0.167  0.824  0.495  1.0
  V  V13  1  0.167  0.324  0.005  1.0
  V  V14  1  0.833  0.676  0.995  1.0
  V  V15  1  0.833  0.176  0.505  1.0
  O  O16  1  0.137  0.619  0.939  1.0
  O  O17  1  0.315  0.695  0.359  1.0
  O  O18  1  0.264  0.667  0.634  1.0
  O  O19  1  0.736  0.833  0.134  1.0
  O  O20  1  0.685  0.804  0.859  1.0
  O  O21  1  0.863  0.881  0.439  1.0
  O  O22  1  0.137  0.119  0.561  1.0
  O  O23  1  0.315  0.196  0.141  1.0
  O  O24  1  0.264  0.167  0.866  1.0
  O  O25  1  0.736  0.333  0.366  1.0
  O  O26  1  0.685  0.305  0.641  1.0
  O  O27  1  0.863  0.381  0.061  1.0
[/CIF]
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