The crystal structure described by NaV2O5 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form distorted NaO6 octahedra that share corners with two equivalent V(2)O5 trigonal bipyramids, edges with two equivalent Na(1)O6 octahedra, and edges with two equivalent V(2)O5 trigonal bipyramids. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(1), one O(5), and three equivalent O(2) atoms. In the second V site, V(2) is bonded to one O(4), one O(5), and three equivalent O(3) atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent V(2)O5 trigonal bipyramids, edges with two equivalent Na(1)O6 octahedra, and edges with two equivalent V(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-57°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one V(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent V(1) atoms. In the third O site, O(3) is bonded to one Na(1) and three equivalent V(2) atoms to form a mixture of distorted corner and edge-sharing ONaV3 tetrahedra. In the fourth O site, O(4) is bonded in a linear geometry to one Na(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Na(1), one V(1), and one V(2) atom. is represented by the CIF card [CIF]
data_NaV2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.619
_cell_length_b   9.749
_cell_length_c   11.836
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   417.609
_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  0.154  0.730  1.0
  Na  Na1  1  0.750  0.346  0.230  1.0
  Na  Na2  1  0.250  0.654  0.770  1.0
  Na  Na3  1  0.750  0.846  0.270  1.0
  V  V4  1  0.250  0.066  0.089  1.0
  V  V5  1  0.750  0.126  0.501  1.0
  V  V6  1  0.250  0.374  0.001  1.0
  V  V7  1  0.750  0.434  0.589  1.0
  V  V8  1  0.250  0.566  0.411  1.0
  V  V9  1  0.750  0.626  0.999  1.0
  V  V10  1  0.250  0.874  0.499  1.0
  V  V11  1  0.750  0.934  0.911  1.0
  O  O12  1  0.750  0.015  0.790  1.0
  O  O13  1  0.750  0.063  0.038  1.0
  O  O14  1  0.250  0.070  0.537  1.0
  O  O15  1  0.750  0.215  0.386  1.0
  O  O16  1  0.250  0.247  0.117  1.0
  O  O17  1  0.750  0.253  0.617  1.0
  O  O18  1  0.250  0.285  0.886  1.0
  O  O19  1  0.750  0.430  0.037  1.0
  O  O20  1  0.250  0.437  0.538  1.0
  O  O21  1  0.250  0.485  0.290  1.0
  O  O22  1  0.750  0.515  0.710  1.0
  O  O23  1  0.750  0.563  0.462  1.0
  O  O24  1  0.250  0.570  0.963  1.0
  O  O25  1  0.750  0.715  0.114  1.0
  O  O26  1  0.250  0.747  0.383  1.0
  O  O27  1  0.750  0.753  0.883  1.0
  O  O28  1  0.250  0.785  0.614  1.0
  O  O29  1  0.750  0.930  0.463  1.0
  O  O30  1  0.250  0.937  0.962  1.0
  O  O31  1  0.250  0.985  0.210  1.0
[/CIF]
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The crystal structure described by NaV2O5 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form distorted NaO6 octahedra that share corners with two equivalent V(2)O5 trigonal bipyramids, edges with two equivalent Na(1)O6 octahedra, and edges with two equivalent V(2)O5 trigonal bipyramids. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(1), one O(5), and three equivalent O(2) atoms. In the second V site, V(2) is bonded to one O(4), one O(5), and three equivalent O(3) atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent V(2)O5 trigonal bipyramids, edges with two equivalent Na(1)O6 octahedra, and edges with two equivalent V(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-57°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one V(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent V(1) atoms. In the third O site, O(3) is bonded to one Na(1) and three equivalent V(2) atoms to form a mixture of distorted corner and edge-sharing ONaV3 tetrahedra. In the fourth O site, O(4) is bonded in a linear geometry to one Na(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Na(1), one V(1), and one V(2) atom. is represented by the CIF card [CIF]
data_NaV2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.619
_cell_length_b   9.749
_cell_length_c   11.836
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   417.609
_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  0.154  0.730  1.0
  Na  Na1  1  0.750  0.346  0.230  1.0
  Na  Na2  1  0.250  0.654  0.770  1.0
  Na  Na3  1  0.750  0.846  0.270  1.0
  V  V4  1  0.250  0.066  0.089  1.0
  V  V5  1  0.750  0.126  0.501  1.0
  V  V6  1  0.250  0.374  0.001  1.0
  V  V7  1  0.750  0.434  0.589  1.0
  V  V8  1  0.250  0.566  0.411  1.0
  V  V9  1  0.750  0.626  0.999  1.0
  V  V10  1  0.250  0.874  0.499  1.0
  V  V11  1  0.750  0.934  0.911  1.0
  O  O12  1  0.750  0.015  0.790  1.0
  O  O13  1  0.750  0.063  0.038  1.0
  O  O14  1  0.250  0.070  0.537  1.0
  O  O15  1  0.750  0.215  0.386  1.0
  O  O16  1  0.250  0.247  0.117  1.0
  O  O17  1  0.750  0.253  0.617  1.0
  O  O18  1  0.250  0.285  0.886  1.0
  O  O19  1  0.750  0.430  0.037  1.0
  O  O20  1  0.250  0.437  0.538  1.0
  O  O21  1  0.250  0.485  0.290  1.0
  O  O22  1  0.750  0.515  0.710  1.0
  O  O23  1  0.750  0.563  0.462  1.0
  O  O24  1  0.250  0.570  0.963  1.0
  O  O25  1  0.750  0.715  0.114  1.0
  O  O26  1  0.250  0.747  0.383  1.0
  O  O27  1  0.750  0.753  0.883  1.0
  O  O28  1  0.250  0.785  0.614  1.0
  O  O29  1  0.750  0.930  0.463  1.0
  O  O30  1  0.250  0.937  0.962  1.0
  O  O31  1  0.250  0.985  0.210  1.0
[/CIF]
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