The compound described by NaV5O8 crystallizes in the triclinic P1 space group. Na(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(7) atoms to form distorted NaO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(5)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and edges with three equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-24°. There are five inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(4), two equivalent O(5), and two equivalent O(7) atoms to form VO6 octahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent Na(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(4)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with three equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-24°. In the second V site, V(2) is bonded to one O(2), one O(3), two equivalent O(6), and two equivalent O(8) atoms to form VO6 octahedra that share  a cornercorner with one Na(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(4)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-24°. In the third V site, V(3) is bonded to one O(4), one O(6), two equivalent O(3), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 9-24°. In the fourth V site, V(4) is bonded to one O(6), one O(7), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent Na(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with three equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-23°. In the fifth V site, V(5) is bonded to one O(5), one O(8), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share  a cornercorner with one Na(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-23°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), one V(1), and two equivalent V(4) atoms to form a mixture of corner and edge-sharing ONa2V3 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Na(1), one V(2), and two equivalent V(4) atoms. In the third O site, O(3) is bonded to one V(2), two equivalent V(3), and two equivalent V(5) atoms to form a mixture of corner and edge-sharing OV5 square pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one V(1), one V(3), and two equivalent V(5) atoms. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Na(1), one V(5), and two equivalent V(1) atoms. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one V(3), one V(4), and two equivalent V(2) atoms. In the seventh O site, O(7) is bonded to two equivalent Na(1), one V(4), and two equivalent V(1) atoms to form a mixture of corner and edge-sharing ONa2V3 square pyramids. In the eighth O site, O(8) is bonded to one V(5), two equivalent V(2), and two equivalent V(3) atoms to form a mixture of corner and edge-sharing OV5 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaV5O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.001
_cell_length_b   5.532
_cell_length_c   10.615
_cell_angle_alpha   102.501
_cell_angle_beta   91.037
_cell_angle_gamma   105.218
_symmetry_Int_Tables_number   1
_cell_volume   165.494
_cell_formula_units_Z   1
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  0.508  0.997  0.250  1.0
  V  V1  1  0.751  0.472  0.123  1.0
  V  V2  1  0.734  0.467  0.618  1.0
  V  V3  1  0.503  0.997  0.750  1.0
  V  V4  1  0.255  0.524  0.378  1.0
  V  V5  1  0.267  0.525  0.883  1.0
  O  O6  1  0.870  0.708  0.314  1.0
  O  O7  1  0.646  0.321  0.433  1.0
  O  O8  1  0.878  0.737  0.800  1.0
  O  O9  1  0.660  0.301  0.919  1.0
  O  O10  1  0.350  0.676  0.066  1.0
  O  O11  1  0.340  0.689  0.576  1.0
  O  O12  1  0.163  0.295  0.197  1.0
  O  O13  1  0.126  0.256  0.698  1.0
[/CIF]
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The compound described by NaV5O8 crystallizes in the triclinic P1 space group. Na(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(7) atoms to form distorted NaO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(5)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and edges with three equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-24°. There are five inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(4), two equivalent O(5), and two equivalent O(7) atoms to form VO6 octahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent Na(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(4)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with three equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-24°. In the second V site, V(2) is bonded to one O(2), one O(3), two equivalent O(6), and two equivalent O(8) atoms to form VO6 octahedra that share  a cornercorner with one Na(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(4)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-24°. In the third V site, V(3) is bonded to one O(4), one O(6), two equivalent O(3), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 9-24°. In the fourth V site, V(4) is bonded to one O(6), one O(7), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent Na(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with three equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-23°. In the fifth V site, V(5) is bonded to one O(5), one O(8), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share  a cornercorner with one Na(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-23°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), one V(1), and two equivalent V(4) atoms to form a mixture of corner and edge-sharing ONa2V3 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Na(1), one V(2), and two equivalent V(4) atoms. In the third O site, O(3) is bonded to one V(2), two equivalent V(3), and two equivalent V(5) atoms to form a mixture of corner and edge-sharing OV5 square pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one V(1), one V(3), and two equivalent V(5) atoms. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Na(1), one V(5), and two equivalent V(1) atoms. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one V(3), one V(4), and two equivalent V(2) atoms. In the seventh O site, O(7) is bonded to two equivalent Na(1), one V(4), and two equivalent V(1) atoms to form a mixture of corner and edge-sharing ONa2V3 square pyramids. In the eighth O site, O(8) is bonded to one V(5), two equivalent V(2), and two equivalent V(3) atoms to form a mixture of corner and edge-sharing OV5 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaV5O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.001
_cell_length_b   5.532
_cell_length_c   10.615
_cell_angle_alpha   102.501
_cell_angle_beta   91.037
_cell_angle_gamma   105.218
_symmetry_Int_Tables_number   1
_cell_volume   165.494
_cell_formula_units_Z   1
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  0.508  0.997  0.250  1.0
  V  V1  1  0.751  0.472  0.123  1.0
  V  V2  1  0.734  0.467  0.618  1.0
  V  V3  1  0.503  0.997  0.750  1.0
  V  V4  1  0.255  0.524  0.378  1.0
  V  V5  1  0.267  0.525  0.883  1.0
  O  O6  1  0.870  0.708  0.314  1.0
  O  O7  1  0.646  0.321  0.433  1.0
  O  O8  1  0.878  0.737  0.800  1.0
  O  O9  1  0.660  0.301  0.919  1.0
  O  O10  1  0.350  0.676  0.066  1.0
  O  O11  1  0.340  0.689  0.576  1.0
  O  O12  1  0.163  0.295  0.197  1.0
  O  O13  1  0.126  0.256  0.698  1.0
[/CIF]
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