The crystal structure described by NaVO3 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 6-coordinate geometry to one O(3), two equivalent O(2), and three equivalent O(1) atoms. V(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), and three equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Na(1) and one V(1) atom to form distorted corner-sharing ONa3V tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one V(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1) and three equivalent V(1) atoms. is represented by the CIF file [CIF]
data_NaVO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.595
_cell_length_b   5.342
_cell_length_c   14.300
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   274.590
_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  0.250  0.887  0.327  1.0
  Na  Na1  1  0.750  0.113  0.673  1.0
  Na  Na2  1  0.750  0.387  0.173  1.0
  Na  Na3  1  0.250  0.613  0.827  1.0
  V  V4  1  0.750  0.072  0.914  1.0
  V  V5  1  0.250  0.928  0.086  1.0
  V  V6  1  0.250  0.572  0.586  1.0
  V  V7  1  0.750  0.428  0.414  1.0
  O  O8  1  0.250  0.407  0.685  1.0
  O  O9  1  0.750  0.128  0.388  1.0
  O  O10  1  0.250  0.502  0.448  1.0
  O  O11  1  0.750  0.498  0.552  1.0
  O  O12  1  0.750  0.372  0.888  1.0
  O  O13  1  0.750  0.002  0.052  1.0
  O  O14  1  0.750  0.593  0.315  1.0
  O  O15  1  0.750  0.907  0.815  1.0
  O  O16  1  0.250  0.872  0.612  1.0
  O  O17  1  0.250  0.628  0.112  1.0
  O  O18  1  0.250  0.093  0.185  1.0
  O  O19  1  0.250  0.998  0.948  1.0
[/CIF]
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The crystal structure described by NaVO3 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 6-coordinate geometry to one O(3), two equivalent O(2), and three equivalent O(1) atoms. V(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), and three equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Na(1) and one V(1) atom to form distorted corner-sharing ONa3V tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one V(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1) and three equivalent V(1) atoms. is represented by the CIF file [CIF]
data_NaVO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.595
_cell_length_b   5.342
_cell_length_c   14.300
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   274.590
_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  0.250  0.887  0.327  1.0
  Na  Na1  1  0.750  0.113  0.673  1.0
  Na  Na2  1  0.750  0.387  0.173  1.0
  Na  Na3  1  0.250  0.613  0.827  1.0
  V  V4  1  0.750  0.072  0.914  1.0
  V  V5  1  0.250  0.928  0.086  1.0
  V  V6  1  0.250  0.572  0.586  1.0
  V  V7  1  0.750  0.428  0.414  1.0
  O  O8  1  0.250  0.407  0.685  1.0
  O  O9  1  0.750  0.128  0.388  1.0
  O  O10  1  0.250  0.502  0.448  1.0
  O  O11  1  0.750  0.498  0.552  1.0
  O  O12  1  0.750  0.372  0.888  1.0
  O  O13  1  0.750  0.002  0.052  1.0
  O  O14  1  0.750  0.593  0.315  1.0
  O  O15  1  0.750  0.907  0.815  1.0
  O  O16  1  0.250  0.872  0.612  1.0
  O  O17  1  0.250  0.628  0.112  1.0
  O  O18  1  0.250  0.093  0.185  1.0
  O  O19  1  0.250  0.998  0.948  1.0
[/CIF]
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