The compound described by NaV2O5 crystallizes in the monoclinic C2/c space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(10), two equivalent O(3), and two equivalent O(9) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(10), two equivalent O(4), and two equivalent O(9) atoms. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. In the fourth Na site, Na(4) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(8), and two equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. In the second V site, V(2) is bonded to one O(2), one O(5), one O(9), and two equivalent O(6) atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. In the third V site, V(3) is bonded to one O(1), one O(4), one O(7), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. In the fourth V site, V(4) is bonded to one O(10), one O(2), one O(6), and two equivalent O(5) atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. There are ten inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to one Na(3), one V(2), and two equivalent V(4) atoms. In the second O site, O(6) is bonded in a 4-coordinate geometry to one Na(4), one V(4), and two equivalent V(2) atoms. In the third O site, O(7) is bonded in a distorted single-bond geometry to one Na(3), one Na(4), and one V(3) atom. In the fourth O site, O(8) is bonded in a distorted single-bond geometry to one Na(3), one Na(4), and one V(1) atom. In the fifth O site, O(4) is bonded in a 4-coordinate geometry to one Na(2), one V(3), and two equivalent V(1) atoms. In the sixth O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one V(1), and one V(3) atom. In the seventh O site, O(9) is bonded in a distorted single-bond geometry to one Na(1), one Na(2), and one V(2) atom. In the eighth O site, O(10) is bonded in a distorted single-bond geometry to one Na(1), one Na(2), and one V(4) atom. In the ninth O site, O(2) is bonded in a 4-coordinate geometry to one Na(3), one Na(4), one V(2), and one V(4) atom. In the tenth O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one V(1), and two equivalent V(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaV2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.645
_cell_length_b   4.998
_cell_length_c   11.515
_cell_angle_alpha   90.000
_cell_angle_beta   89.955
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   209.782
_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  0.359  0.250  1.0
  Na  Na1  1  0.250  0.641  0.750  1.0
  O  O2  1  0.250  0.023  0.250  1.0
  O  O3  1  0.750  0.977  0.750  1.0
  O  O4  1  0.750  0.010  0.428  1.0
  O  O5  1  0.750  0.010  0.072  1.0
  O  O6  1  0.250  0.990  0.572  1.0
  O  O7  1  0.250  0.990  0.928  1.0
  O  O8  1  0.251  0.563  0.383  1.0
  O  O9  1  0.249  0.563  0.117  1.0
  O  O10  1  0.749  0.437  0.617  1.0
  O  O11  1  0.751  0.437  0.883  1.0
  V  V12  1  0.250  0.890  0.401  1.0
  V  V13  1  0.250  0.890  0.099  1.0
  V  V14  1  0.750  0.110  0.599  1.0
  V  V15  1  0.750  0.110  0.901  1.0
[/CIF]
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The compound described by NaV2O5 crystallizes in the monoclinic C2/c space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(10), two equivalent O(3), and two equivalent O(9) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(10), two equivalent O(4), and two equivalent O(9) atoms. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. In the fourth Na site, Na(4) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(8), and two equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. In the second V site, V(2) is bonded to one O(2), one O(5), one O(9), and two equivalent O(6) atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. In the third V site, V(3) is bonded to one O(1), one O(4), one O(7), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. In the fourth V site, V(4) is bonded to one O(10), one O(2), one O(6), and two equivalent O(5) atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. There are ten inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to one Na(3), one V(2), and two equivalent V(4) atoms. In the second O site, O(6) is bonded in a 4-coordinate geometry to one Na(4), one V(4), and two equivalent V(2) atoms. In the third O site, O(7) is bonded in a distorted single-bond geometry to one Na(3), one Na(4), and one V(3) atom. In the fourth O site, O(8) is bonded in a distorted single-bond geometry to one Na(3), one Na(4), and one V(1) atom. In the fifth O site, O(4) is bonded in a 4-coordinate geometry to one Na(2), one V(3), and two equivalent V(1) atoms. In the sixth O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one V(1), and one V(3) atom. In the seventh O site, O(9) is bonded in a distorted single-bond geometry to one Na(1), one Na(2), and one V(2) atom. In the eighth O site, O(10) is bonded in a distorted single-bond geometry to one Na(1), one Na(2), and one V(4) atom. In the ninth O site, O(2) is bonded in a 4-coordinate geometry to one Na(3), one Na(4), one V(2), and one V(4) atom. In the tenth O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one V(1), and two equivalent V(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaV2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.645
_cell_length_b   4.998
_cell_length_c   11.515
_cell_angle_alpha   90.000
_cell_angle_beta   89.955
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   209.782
_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  0.359  0.250  1.0
  Na  Na1  1  0.250  0.641  0.750  1.0
  O  O2  1  0.250  0.023  0.250  1.0
  O  O3  1  0.750  0.977  0.750  1.0
  O  O4  1  0.750  0.010  0.428  1.0
  O  O5  1  0.750  0.010  0.072  1.0
  O  O6  1  0.250  0.990  0.572  1.0
  O  O7  1  0.250  0.990  0.928  1.0
  O  O8  1  0.251  0.563  0.383  1.0
  O  O9  1  0.249  0.563  0.117  1.0
  O  O10  1  0.749  0.437  0.617  1.0
  O  O11  1  0.751  0.437  0.883  1.0
  V  V12  1  0.250  0.890  0.401  1.0
  V  V13  1  0.250  0.890  0.099  1.0
  V  V14  1  0.750  0.110  0.599  1.0
  V  V15  1  0.750  0.110  0.901  1.0
[/CIF]
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