The material structure described by NaV2O5 crystallizes in the orthorhombic Pmmn space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. V(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1) and two equivalent V(1) atoms to form distorted corner-sharing ONa2V2 trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1) and three equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Na(1) and one V(1) atom. is represented by the CIF file [CIF]
data_NaV2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.597
_cell_length_b   4.765
_cell_length_c   11.288
_cell_angle_alpha   90.003
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   193.490
_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  1.000  0.862  1.000  1.0
  Na  Na1  1  0.500  0.140  0.500  1.0
  V  V2  1  0.500  0.391  0.151  1.0
  V  V3  1  0.000  0.611  0.349  1.0
  V  V4  1  0.500  0.391  0.849  1.0
  V  V5  1  1.000  0.611  0.651  1.0
  O  O6  1  0.500  0.519  1.000  1.0
  O  O7  1  0.000  0.483  0.500  1.0
  O  O8  1  1.000  0.513  0.822  1.0
  O  O9  1  1.000  0.513  0.179  1.0
  O  O10  1  0.500  0.489  0.679  1.0
  O  O11  1  0.500  0.489  0.321  1.0
  O  O12  1  0.500  0.052  0.866  1.0
  O  O13  1  0.500  0.052  0.134  1.0
  O  O14  1  0.000  0.950  0.634  1.0
  O  O15  1  0.000  0.950  0.366  1.0
[/CIF]
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The material structure described by NaV2O5 crystallizes in the orthorhombic Pmmn space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. V(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1) and two equivalent V(1) atoms to form distorted corner-sharing ONa2V2 trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1) and three equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Na(1) and one V(1) atom. is represented by the CIF file [CIF]
data_NaV2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.597
_cell_length_b   4.765
_cell_length_c   11.288
_cell_angle_alpha   90.003
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   193.490
_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  1.000  0.862  1.000  1.0
  Na  Na1  1  0.500  0.140  0.500  1.0
  V  V2  1  0.500  0.391  0.151  1.0
  V  V3  1  0.000  0.611  0.349  1.0
  V  V4  1  0.500  0.391  0.849  1.0
  V  V5  1  1.000  0.611  0.651  1.0
  O  O6  1  0.500  0.519  1.000  1.0
  O  O7  1  0.000  0.483  0.500  1.0
  O  O8  1  1.000  0.513  0.822  1.0
  O  O9  1  1.000  0.513  0.179  1.0
  O  O10  1  0.500  0.489  0.679  1.0
  O  O11  1  0.500  0.489  0.321  1.0
  O  O12  1  0.500  0.052  0.866  1.0
  O  O13  1  0.500  0.052  0.134  1.0
  O  O14  1  0.000  0.950  0.634  1.0
  O  O15  1  0.000  0.950  0.366  1.0
[/CIF]
.