The material described by NaV2O5 crystallizes in the orthorhombic Pmn2_1 space group. Na(1) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(5), and two equivalent O(2) atoms. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), and two equivalent O(5) atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Na(1) and one V(2) atom. In the second O site, O(2) is bonded in a 3-coordinate 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 linear geometry to two equivalent Na(1), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na(1) and one V(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one V(1) and two equivalent V(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaV2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.727
_cell_length_b   5.062
_cell_length_c   11.720
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   221.071
_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  0.500  0.405  0.524  1.0
  Na  Na1  1  0.000  0.595  0.024  1.0
  V  V2  1  0.500  0.106  0.156  1.0
  V  V3  1  0.000  0.894  0.656  1.0
  V  V4  1  0.500  0.898  0.855  1.0
  V  V5  1  0.000  0.102  0.355  1.0
  O  O6  1  0.000  0.426  0.372  1.0
  O  O7  1  0.500  0.574  0.872  1.0
  O  O8  1  0.000  0.028  0.186  1.0
  O  O9  1  0.500  0.972  0.686  1.0
  O  O10  1  0.000  0.020  0.517  1.0
  O  O11  1  0.500  0.980  0.017  1.0
  O  O12  1  0.500  0.430  0.140  1.0
  O  O13  1  0.000  0.570  0.640  1.0
  O  O14  1  0.500  0.010  0.322  1.0
  O  O15  1  0.000  0.990  0.822  1.0
[/CIF]
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The material described by NaV2O5 crystallizes in the orthorhombic Pmn2_1 space group. Na(1) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(5), and two equivalent O(2) atoms. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), and two equivalent O(5) atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Na(1) and one V(2) atom. In the second O site, O(2) is bonded in a 3-coordinate 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 linear geometry to two equivalent Na(1), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na(1) and one V(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one V(1) and two equivalent V(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaV2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.727
_cell_length_b   5.062
_cell_length_c   11.720
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   221.071
_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  0.500  0.405  0.524  1.0
  Na  Na1  1  0.000  0.595  0.024  1.0
  V  V2  1  0.500  0.106  0.156  1.0
  V  V3  1  0.000  0.894  0.656  1.0
  V  V4  1  0.500  0.898  0.855  1.0
  V  V5  1  0.000  0.102  0.355  1.0
  O  O6  1  0.000  0.426  0.372  1.0
  O  O7  1  0.500  0.574  0.872  1.0
  O  O8  1  0.000  0.028  0.186  1.0
  O  O9  1  0.500  0.972  0.686  1.0
  O  O10  1  0.000  0.020  0.517  1.0
  O  O11  1  0.500  0.980  0.017  1.0
  O  O12  1  0.500  0.430  0.140  1.0
  O  O13  1  0.000  0.570  0.640  1.0
  O  O14  1  0.500  0.010  0.322  1.0
  O  O15  1  0.000  0.990  0.822  1.0
[/CIF]
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