The crystal structure described by NaV3O8 crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(5) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(5), and two equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(2), one O(4), two equivalent O(3), and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Na(1) and one V(1) atom. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to one Na(1), one V(2), and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Na(1), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.548
_cell_length_b   5.123
_cell_length_c   7.443
_cell_angle_alpha   78.007
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   318.789
_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  0.750  0.529  0.950  1.0
  Na  Na1  1  0.250  0.471  0.050  1.0
  V  V2  1  0.555  0.965  0.302  1.0
  V  V3  1  0.945  0.965  0.302  1.0
  V  V4  1  0.250  0.567  0.574  1.0
  V  V5  1  0.750  0.433  0.426  1.0
  V  V6  1  0.055  0.035  0.698  1.0
  V  V7  1  0.445  0.035  0.698  1.0
  O  O8  1  0.569  0.889  0.853  1.0
  O  O9  1  0.931  0.889  0.853  1.0
  O  O10  1  0.250  0.880  0.783  1.0
  O  O11  1  0.412  0.822  0.508  1.0
  O  O12  1  0.088  0.822  0.508  1.0
  O  O13  1  0.750  0.584  0.598  1.0
  O  O14  1  0.602  0.642  0.260  1.0
  O  O15  1  0.898  0.642  0.260  1.0
  O  O16  1  0.102  0.358  0.740  1.0
  O  O17  1  0.398  0.358  0.740  1.0
  O  O18  1  0.250  0.416  0.402  1.0
  O  O19  1  0.588  0.178  0.492  1.0
  O  O20  1  0.912  0.178  0.492  1.0
  O  O21  1  0.750  0.120  0.217  1.0
  O  O22  1  0.069  0.111  0.147  1.0
  O  O23  1  0.431  0.111  0.147  1.0
[/CIF]
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The crystal structure described by NaV3O8 crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(5) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(5), and two equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(2), one O(4), two equivalent O(3), and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Na(1) and one V(1) atom. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to one Na(1), one V(2), and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Na(1), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.548
_cell_length_b   5.123
_cell_length_c   7.443
_cell_angle_alpha   78.007
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   318.789
_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  0.750  0.529  0.950  1.0
  Na  Na1  1  0.250  0.471  0.050  1.0
  V  V2  1  0.555  0.965  0.302  1.0
  V  V3  1  0.945  0.965  0.302  1.0
  V  V4  1  0.250  0.567  0.574  1.0
  V  V5  1  0.750  0.433  0.426  1.0
  V  V6  1  0.055  0.035  0.698  1.0
  V  V7  1  0.445  0.035  0.698  1.0
  O  O8  1  0.569  0.889  0.853  1.0
  O  O9  1  0.931  0.889  0.853  1.0
  O  O10  1  0.250  0.880  0.783  1.0
  O  O11  1  0.412  0.822  0.508  1.0
  O  O12  1  0.088  0.822  0.508  1.0
  O  O13  1  0.750  0.584  0.598  1.0
  O  O14  1  0.602  0.642  0.260  1.0
  O  O15  1  0.898  0.642  0.260  1.0
  O  O16  1  0.102  0.358  0.740  1.0
  O  O17  1  0.398  0.358  0.740  1.0
  O  O18  1  0.250  0.416  0.402  1.0
  O  O19  1  0.588  0.178  0.492  1.0
  O  O20  1  0.912  0.178  0.492  1.0
  O  O21  1  0.750  0.120  0.217  1.0
  O  O22  1  0.069  0.111  0.147  1.0
  O  O23  1  0.431  0.111  0.147  1.0
[/CIF]
.