The material structure described by Na3V3O8 crystallizes in the monoclinic C2/m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms. In the second Na site, Na(2) is bonded in a distorted single-bond geometry to one O(1) atom. In the third Na site, Na(3) is bonded in a distorted single-bond geometry to one O(2) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(5) and four equivalent O(4) atoms to form corner-sharing VO6 octahedra. In the second V site, V(2) is bonded to one O(1), one O(6), and two equivalent O(4) atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. In the third V site, V(3) is bonded to two equivalent O(6) and four equivalent O(3) atoms to form corner-sharing VO6 octahedra. In the fourth V site, V(4) is bonded to one O(2), one O(5), and two equivalent O(3) atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles range from 14-15°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Na(2) and one V(2) atom. In the second O site, O(2) is bonded in a linear geometry to one Na(3) and one V(4) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Na(1), one V(3), and one V(4) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Na(1), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Na(1), one V(1), and one V(4) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Na(1), one V(2), and one V(3) atom. is represented by the CIF file [CIF]
data_Na3V3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.621
_cell_length_b   5.623
_cell_length_c   6.887
_cell_angle_alpha   90.265
_cell_angle_beta   90.230
_cell_angle_gamma   60.044
_symmetry_Int_Tables_number   1
_cell_volume   188.588
_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  0.000  1.000  1.000  1.0
  Na  Na1  1  0.666  0.666  0.661  1.0
  Na  Na2  1  0.334  0.334  0.339  1.0
  O  O3  1  0.667  0.667  0.982  1.0
  O  O4  1  0.333  0.334  0.018  1.0
  O  O5  1  0.332  0.834  0.322  1.0
  O  O6  1  0.834  0.835  0.324  1.0
  O  O7  1  0.166  0.668  0.678  1.0
  O  O8  1  0.834  0.332  0.322  1.0
  O  O9  1  0.166  0.166  0.675  1.0
  O  O10  1  0.668  0.166  0.678  1.0
  V  V11  1  1.000  0.000  0.500  1.0
  V  V12  1  0.667  0.667  0.226  1.0
  V  V13  1  0.333  0.333  0.774  1.0
[/CIF]
.
The material structure described by Na3V3O8 crystallizes in the monoclinic C2/m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms. In the second Na site, Na(2) is bonded in a distorted single-bond geometry to one O(1) atom. In the third Na site, Na(3) is bonded in a distorted single-bond geometry to one O(2) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(5) and four equivalent O(4) atoms to form corner-sharing VO6 octahedra. In the second V site, V(2) is bonded to one O(1), one O(6), and two equivalent O(4) atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. In the third V site, V(3) is bonded to two equivalent O(6) and four equivalent O(3) atoms to form corner-sharing VO6 octahedra. In the fourth V site, V(4) is bonded to one O(2), one O(5), and two equivalent O(3) atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles range from 14-15°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Na(2) and one V(2) atom. In the second O site, O(2) is bonded in a linear geometry to one Na(3) and one V(4) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Na(1), one V(3), and one V(4) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Na(1), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Na(1), one V(1), and one V(4) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Na(1), one V(2), and one V(3) atom. is represented by the CIF file [CIF]
data_Na3V3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.621
_cell_length_b   5.623
_cell_length_c   6.887
_cell_angle_alpha   90.265
_cell_angle_beta   90.230
_cell_angle_gamma   60.044
_symmetry_Int_Tables_number   1
_cell_volume   188.588
_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  0.000  1.000  1.000  1.0
  Na  Na1  1  0.666  0.666  0.661  1.0
  Na  Na2  1  0.334  0.334  0.339  1.0
  O  O3  1  0.667  0.667  0.982  1.0
  O  O4  1  0.333  0.334  0.018  1.0
  O  O5  1  0.332  0.834  0.322  1.0
  O  O6  1  0.834  0.835  0.324  1.0
  O  O7  1  0.166  0.668  0.678  1.0
  O  O8  1  0.834  0.332  0.322  1.0
  O  O9  1  0.166  0.166  0.675  1.0
  O  O10  1  0.668  0.166  0.678  1.0
  V  V11  1  1.000  0.000  0.500  1.0
  V  V12  1  0.667  0.667  0.226  1.0
  V  V13  1  0.333  0.333  0.774  1.0
[/CIF]
.