The crystal structure described by Na2VO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-18°. In the second Na site, Na(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and edges with six equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-17°. In the third Na site, Na(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NaO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-18°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with three equivalent Na(3)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and edges with four equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-16°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Na(2), one Na(3), two equivalent Na(1), and two equivalent V(1) atoms to form a mixture of corner and edge-sharing ONa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second O site, O(2) is bonded to one Na(2), one Na(3), two equivalent Na(1), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing ONa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. is represented by the CIF file [CIF]
data_Na2VO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.406
_cell_length_b   5.406
_cell_length_c   5.690
_cell_angle_alpha   81.395
_cell_angle_beta   98.605
_cell_angle_gamma   58.750
_symmetry_Int_Tables_number   1
_cell_volume   135.412
_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  0.159  0.159  0.500  1.0
  Na  Na1  1  0.841  0.841  0.500  1.0
  Na  Na2  1  0.500  0.500  0.500  1.0
  Na  Na3  1  0.000  0.000  1.000  1.0
  V  V4  1  0.661  0.661  0.000  1.0
  V  V5  1  0.339  0.339  0.000  1.0
  O  O6  1  0.304  0.696  0.796  1.0
  O  O7  1  0.089  0.541  0.201  1.0
  O  O8  1  0.459  0.911  0.201  1.0
  O  O9  1  0.911  0.459  0.799  1.0
  O  O10  1  0.541  0.089  0.799  1.0
  O  O11  1  0.696  0.304  0.204  1.0
[/CIF]
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The crystal structure described by Na2VO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-18°. In the second Na site, Na(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and edges with six equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-17°. In the third Na site, Na(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NaO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-18°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with three equivalent Na(3)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and edges with four equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-16°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Na(2), one Na(3), two equivalent Na(1), and two equivalent V(1) atoms to form a mixture of corner and edge-sharing ONa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second O site, O(2) is bonded to one Na(2), one Na(3), two equivalent Na(1), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing ONa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. is represented by the CIF file [CIF]
data_Na2VO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.406
_cell_length_b   5.406
_cell_length_c   5.690
_cell_angle_alpha   81.395
_cell_angle_beta   98.605
_cell_angle_gamma   58.750
_symmetry_Int_Tables_number   1
_cell_volume   135.412
_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  0.159  0.159  0.500  1.0
  Na  Na1  1  0.841  0.841  0.500  1.0
  Na  Na2  1  0.500  0.500  0.500  1.0
  Na  Na3  1  0.000  0.000  1.000  1.0
  V  V4  1  0.661  0.661  0.000  1.0
  V  V5  1  0.339  0.339  0.000  1.0
  O  O6  1  0.304  0.696  0.796  1.0
  O  O7  1  0.089  0.541  0.201  1.0
  O  O8  1  0.459  0.911  0.201  1.0
  O  O9  1  0.911  0.459  0.799  1.0
  O  O10  1  0.541  0.089  0.799  1.0
  O  O11  1  0.696  0.304  0.204  1.0
[/CIF]
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