The material described by NaV2O5 crystallizes in the orthorhombic Fmm2 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent O(11), two equivalent O(15), two equivalent O(16), and two equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to two equivalent O(14), two equivalent O(7), and four equivalent O(4) atoms. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to two equivalent O(13), two equivalent O(9), and four equivalent O(1) atoms. In the fourth Na site, Na(4) is bonded in a 8-coordinate geometry to two equivalent O(12), two equivalent O(13), and four equivalent O(1) atoms. In the fifth Na site, Na(5) is bonded in a 8-coordinate geometry to two equivalent O(10), two equivalent O(3), two equivalent O(6), and two equivalent O(8) atoms. In the sixth Na site, Na(6) is bonded in a 8-coordinate geometry to two equivalent O(14), two equivalent O(5), and four equivalent O(4) atoms. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(12), one O(13), one O(15), one O(4), and one O(9) atom 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(1), one O(10), one O(14), one O(5), and one O(7) atom 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(16), one O(3), one O(7), and two equivalent O(10) 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(11), one O(12), one O(6), and two equivalent O(15) atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. In the fifth V site, V(5) is bonded to one O(2), one O(3), one O(5), and two equivalent O(10) atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. In the sixth V site, V(6) is bonded to one O(11), one O(8), one O(9), and two equivalent O(15) atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. There are sixteen inequivalent O sites. In the first O site, O(16) is bonded in a distorted single-bond geometry to two equivalent Na(1) and one V(3) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one Na(3), one Na(4), and one V(2) atom. In the third O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Na(1) and one V(5) atom. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Na(5), one V(3), and one V(5) atom. In the fifth O site, O(4) is bonded in a distorted single-bond geometry to one Na(2), one Na(6), and one V(1) atom. In the sixth O site, O(5) is bonded in a 4-coordinate geometry to one Na(6), one V(5), and two equivalent V(2) atoms. In the seventh O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Na(5) and one V(4) atom. In the eighth O site, O(7) is bonded in a 4-coordinate geometry to one Na(2), one V(3), and two equivalent V(2) atoms. In the ninth O site, O(8) is bonded in a distorted single-bond geometry to two equivalent Na(5) and one V(6) atom. In the tenth O site, O(9) is bonded in a 4-coordinate geometry to one Na(3), one V(6), and two equivalent V(1) atoms. In the eleventh O site, O(10) is bonded in a 4-coordinate geometry to one Na(5), one V(2), one V(3), and one V(5) atom. In the twelfth O site, O(11) is bonded in a 4-coordinate geometry to two equivalent Na(1), one V(4), and one V(6) atom. In the thirteenth O site, O(12) is bonded in a 4-coordinate geometry to one Na(4), one V(4), and two equivalent V(1) atoms. In the fourteenth O site, O(13) is bonded in a 4-coordinate geometry to one Na(3), one Na(4), and two equivalent V(1) atoms. In the fifteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(2), one Na(6), and two equivalent V(2) atoms. In the sixteenth O site, O(15) is bonded in a 4-coordinate geometry to one Na(1), one V(1), one V(4), and one V(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaV2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.642
_cell_length_b   5.047
_cell_length_c   11.507
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   211.509
_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  0.755  0.500  1.0
  Na  Na1  1  0.000  0.492  0.000  1.0
  O  O2  1  0.500  0.697  0.869  1.0
  O  O3  1  0.000  0.549  0.631  1.0
  O  O4  1  0.000  0.549  0.369  1.0
  O  O5  1  0.500  0.697  0.131  1.0
  O  O6  1  1.000  0.089  0.500  1.0
  O  O7  1  0.000  0.139  0.178  1.0
  O  O8  1  0.500  0.107  0.321  1.0
  O  O9  1  1.000  0.139  0.822  1.0
  O  O10  1  0.500  0.149  0.000  1.0
  O  O11  1  0.500  0.107  0.679  1.0
  V  V12  1  0.500  0.021  0.150  1.0
  V  V13  1  0.500  0.021  0.850  1.0
  V  V14  1  0.000  0.226  0.349  1.0
  V  V15  1  1.000  0.226  0.651  1.0
[/CIF]
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The material described by NaV2O5 crystallizes in the orthorhombic Fmm2 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent O(11), two equivalent O(15), two equivalent O(16), and two equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to two equivalent O(14), two equivalent O(7), and four equivalent O(4) atoms. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to two equivalent O(13), two equivalent O(9), and four equivalent O(1) atoms. In the fourth Na site, Na(4) is bonded in a 8-coordinate geometry to two equivalent O(12), two equivalent O(13), and four equivalent O(1) atoms. In the fifth Na site, Na(5) is bonded in a 8-coordinate geometry to two equivalent O(10), two equivalent O(3), two equivalent O(6), and two equivalent O(8) atoms. In the sixth Na site, Na(6) is bonded in a 8-coordinate geometry to two equivalent O(14), two equivalent O(5), and four equivalent O(4) atoms. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(12), one O(13), one O(15), one O(4), and one O(9) atom 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(1), one O(10), one O(14), one O(5), and one O(7) atom 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(16), one O(3), one O(7), and two equivalent O(10) 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(11), one O(12), one O(6), and two equivalent O(15) atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. In the fifth V site, V(5) is bonded to one O(2), one O(3), one O(5), and two equivalent O(10) atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. In the sixth V site, V(6) is bonded to one O(11), one O(8), one O(9), and two equivalent O(15) atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. There are sixteen inequivalent O sites. In the first O site, O(16) is bonded in a distorted single-bond geometry to two equivalent Na(1) and one V(3) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one Na(3), one Na(4), and one V(2) atom. In the third O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Na(1) and one V(5) atom. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Na(5), one V(3), and one V(5) atom. In the fifth O site, O(4) is bonded in a distorted single-bond geometry to one Na(2), one Na(6), and one V(1) atom. In the sixth O site, O(5) is bonded in a 4-coordinate geometry to one Na(6), one V(5), and two equivalent V(2) atoms. In the seventh O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Na(5) and one V(4) atom. In the eighth O site, O(7) is bonded in a 4-coordinate geometry to one Na(2), one V(3), and two equivalent V(2) atoms. In the ninth O site, O(8) is bonded in a distorted single-bond geometry to two equivalent Na(5) and one V(6) atom. In the tenth O site, O(9) is bonded in a 4-coordinate geometry to one Na(3), one V(6), and two equivalent V(1) atoms. In the eleventh O site, O(10) is bonded in a 4-coordinate geometry to one Na(5), one V(2), one V(3), and one V(5) atom. In the twelfth O site, O(11) is bonded in a 4-coordinate geometry to two equivalent Na(1), one V(4), and one V(6) atom. In the thirteenth O site, O(12) is bonded in a 4-coordinate geometry to one Na(4), one V(4), and two equivalent V(1) atoms. In the fourteenth O site, O(13) is bonded in a 4-coordinate geometry to one Na(3), one Na(4), and two equivalent V(1) atoms. In the fifteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(2), one Na(6), and two equivalent V(2) atoms. In the sixteenth O site, O(15) is bonded in a 4-coordinate geometry to one Na(1), one V(1), one V(4), and one V(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaV2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.642
_cell_length_b   5.047
_cell_length_c   11.507
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   211.509
_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  0.755  0.500  1.0
  Na  Na1  1  0.000  0.492  0.000  1.0
  O  O2  1  0.500  0.697  0.869  1.0
  O  O3  1  0.000  0.549  0.631  1.0
  O  O4  1  0.000  0.549  0.369  1.0
  O  O5  1  0.500  0.697  0.131  1.0
  O  O6  1  1.000  0.089  0.500  1.0
  O  O7  1  0.000  0.139  0.178  1.0
  O  O8  1  0.500  0.107  0.321  1.0
  O  O9  1  1.000  0.139  0.822  1.0
  O  O10  1  0.500  0.149  0.000  1.0
  O  O11  1  0.500  0.107  0.679  1.0
  V  V12  1  0.500  0.021  0.150  1.0
  V  V13  1  0.500  0.021  0.850  1.0
  V  V14  1  0.000  0.226  0.349  1.0
  V  V15  1  1.000  0.226  0.651  1.0
[/CIF]
.