The material described by NaVO3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NaO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra, edges with two equivalent Na(1)O6 octahedra, and edges with three equivalent Na(2)O6 octahedra. In the second Na site, Na(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NaO6 octahedra that share corners with four equivalent V(1)O4 tetrahedra, edges with three equivalent Na(1)O6 octahedra, and edges with two equivalent V(1)O4 tetrahedra. V(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form VO4 tetrahedra that share corners with two equivalent Na(2)O6 octahedra, corners with three equivalent Na(1)O6 octahedra, corners with two equivalent V(1)O4 tetrahedra, and  an edgeedge with one Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-69°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Na(1), one Na(2), and one V(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), two equivalent Na(1), and one V(1) atom. is represented by the CIF file [CIF]
data_NaVO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.891
_cell_length_b   7.093
_cell_length_c   7.093
_cell_angle_alpha   82.970
_cell_angle_beta   75.211
_cell_angle_gamma   75.211
_symmetry_Int_Tables_number   1
_cell_volume   276.591
_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  0.749  0.913  0.087  1.0
  Na  Na1  1  0.249  0.087  0.913  1.0
  Na  Na2  1  0.749  0.283  0.718  1.0
  Na  Na3  1  0.249  0.718  0.283  1.0
  V  V4  1  0.731  0.383  0.203  1.0
  V  V5  1  0.231  0.203  0.383  1.0
  V  V6  1  0.767  0.798  0.618  1.0
  V  V7  1  0.267  0.618  0.798  1.0
  O  O8  1  0.553  0.649  0.645  1.0
  O  O9  1  0.053  0.645  0.649  1.0
  O  O10  1  0.825  0.894  0.392  1.0
  O  O11  1  0.325  0.392  0.894  1.0
  O  O12  1  0.664  0.974  0.773  1.0
  O  O13  1  0.164  0.773  0.974  1.0
  O  O14  1  0.834  0.227  0.027  1.0
  O  O15  1  0.334  0.027  0.227  1.0
  O  O16  1  0.672  0.609  0.107  1.0
  O  O17  1  0.172  0.107  0.609  1.0
  O  O18  1  0.946  0.356  0.352  1.0
  O  O19  1  0.446  0.352  0.356  1.0
[/CIF]
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The material described by NaVO3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NaO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra, edges with two equivalent Na(1)O6 octahedra, and edges with three equivalent Na(2)O6 octahedra. In the second Na site, Na(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NaO6 octahedra that share corners with four equivalent V(1)O4 tetrahedra, edges with three equivalent Na(1)O6 octahedra, and edges with two equivalent V(1)O4 tetrahedra. V(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form VO4 tetrahedra that share corners with two equivalent Na(2)O6 octahedra, corners with three equivalent Na(1)O6 octahedra, corners with two equivalent V(1)O4 tetrahedra, and  an edgeedge with one Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-69°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Na(1), one Na(2), and one V(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), two equivalent Na(1), and one V(1) atom. is represented by the CIF file [CIF]
data_NaVO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.891
_cell_length_b   7.093
_cell_length_c   7.093
_cell_angle_alpha   82.970
_cell_angle_beta   75.211
_cell_angle_gamma   75.211
_symmetry_Int_Tables_number   1
_cell_volume   276.591
_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  0.749  0.913  0.087  1.0
  Na  Na1  1  0.249  0.087  0.913  1.0
  Na  Na2  1  0.749  0.283  0.718  1.0
  Na  Na3  1  0.249  0.718  0.283  1.0
  V  V4  1  0.731  0.383  0.203  1.0
  V  V5  1  0.231  0.203  0.383  1.0
  V  V6  1  0.767  0.798  0.618  1.0
  V  V7  1  0.267  0.618  0.798  1.0
  O  O8  1  0.553  0.649  0.645  1.0
  O  O9  1  0.053  0.645  0.649  1.0
  O  O10  1  0.825  0.894  0.392  1.0
  O  O11  1  0.325  0.392  0.894  1.0
  O  O12  1  0.664  0.974  0.773  1.0
  O  O13  1  0.164  0.773  0.974  1.0
  O  O14  1  0.834  0.227  0.027  1.0
  O  O15  1  0.334  0.027  0.227  1.0
  O  O16  1  0.672  0.609  0.107  1.0
  O  O17  1  0.172  0.107  0.609  1.0
  O  O18  1  0.946  0.356  0.352  1.0
  O  O19  1  0.446  0.352  0.356  1.0
[/CIF]
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