The material described by NaV2O4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(3) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form edge-sharing VO6 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing VO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Na(2), one V(1), and two equivalent V(2) atoms. In the second O site, O(2) is bonded to one Na(1), one V(1), and two equivalent V(2) atoms to form ONaV3 trigonal pyramids that share corners with four equivalent O(3)Na2V3 trigonal bipyramids, corners with three equivalent O(2)NaV3 trigonal pyramids, and edges with four equivalent O(3)Na2V3 trigonal bipyramids. In the third O site, O(3) is bonded to one Na(1), one Na(2), one V(2), and two equivalent V(1) atoms to form ONa2V3 trigonal bipyramids that share corners with five equivalent O(3)Na2V3 trigonal bipyramids, corners with two equivalent O(2)NaV3 trigonal pyramids, edges with four equivalent O(3)Na2V3 trigonal bipyramids, and edges with two equivalent O(2)NaV3 trigonal pyramids. is represented by the CIF card [CIF]
data_NaV2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.019
_cell_length_b   5.783
_cell_length_c   11.292
_cell_angle_alpha   89.998
_cell_angle_beta   89.996
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   327.698
_cell_formula_units_Z   4
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  0.030  0.750  0.250  1.0
  Na  Na1  1  0.970  0.250  0.750  1.0
  Na  Na2  1  0.351  0.750  0.750  1.0
  Na  Na3  1  0.649  0.250  0.250  1.0
  V  V4  1  0.007  0.250  0.492  1.0
  V  V5  1  0.993  0.750  0.508  1.0
  V  V6  1  0.500  0.000  0.500  1.0
  V  V7  1  0.500  0.500  0.500  1.0
  V  V8  1  0.007  0.250  0.008  1.0
  V  V9  1  0.993  0.750  0.992  1.0
  V  V10  1  0.500  0.500  1.000  1.0
  V  V11  1  0.500  1.000  1.000  1.0
  O  O12  1  0.343  0.250  0.095  1.0
  O  O13  1  0.343  0.250  0.405  1.0
  O  O14  1  0.657  0.750  0.595  1.0
  O  O15  1  0.657  0.750  0.905  1.0
  O  O16  1  0.324  0.750  0.088  1.0
  O  O17  1  0.324  0.750  0.412  1.0
  O  O18  1  0.676  0.250  0.588  1.0
  O  O19  1  0.676  0.250  0.912  1.0
  O  O20  1  0.168  0.002  0.595  1.0
  O  O21  1  0.168  0.002  0.905  1.0
  O  O22  1  0.168  0.498  0.595  1.0
  O  O23  1  0.168  0.498  0.905  1.0
  O  O24  1  0.832  0.998  0.405  1.0
  O  O25  1  0.832  0.502  0.405  1.0
  O  O26  1  0.832  0.998  0.095  1.0
  O  O27  1  0.832  0.502  0.095  1.0
[/CIF]
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The material described by NaV2O4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(3) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form edge-sharing VO6 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing VO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Na(2), one V(1), and two equivalent V(2) atoms. In the second O site, O(2) is bonded to one Na(1), one V(1), and two equivalent V(2) atoms to form ONaV3 trigonal pyramids that share corners with four equivalent O(3)Na2V3 trigonal bipyramids, corners with three equivalent O(2)NaV3 trigonal pyramids, and edges with four equivalent O(3)Na2V3 trigonal bipyramids. In the third O site, O(3) is bonded to one Na(1), one Na(2), one V(2), and two equivalent V(1) atoms to form ONa2V3 trigonal bipyramids that share corners with five equivalent O(3)Na2V3 trigonal bipyramids, corners with two equivalent O(2)NaV3 trigonal pyramids, edges with four equivalent O(3)Na2V3 trigonal bipyramids, and edges with two equivalent O(2)NaV3 trigonal pyramids. is represented by the CIF card [CIF]
data_NaV2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.019
_cell_length_b   5.783
_cell_length_c   11.292
_cell_angle_alpha   89.998
_cell_angle_beta   89.996
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   327.698
_cell_formula_units_Z   4
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  0.030  0.750  0.250  1.0
  Na  Na1  1  0.970  0.250  0.750  1.0
  Na  Na2  1  0.351  0.750  0.750  1.0
  Na  Na3  1  0.649  0.250  0.250  1.0
  V  V4  1  0.007  0.250  0.492  1.0
  V  V5  1  0.993  0.750  0.508  1.0
  V  V6  1  0.500  0.000  0.500  1.0
  V  V7  1  0.500  0.500  0.500  1.0
  V  V8  1  0.007  0.250  0.008  1.0
  V  V9  1  0.993  0.750  0.992  1.0
  V  V10  1  0.500  0.500  1.000  1.0
  V  V11  1  0.500  1.000  1.000  1.0
  O  O12  1  0.343  0.250  0.095  1.0
  O  O13  1  0.343  0.250  0.405  1.0
  O  O14  1  0.657  0.750  0.595  1.0
  O  O15  1  0.657  0.750  0.905  1.0
  O  O16  1  0.324  0.750  0.088  1.0
  O  O17  1  0.324  0.750  0.412  1.0
  O  O18  1  0.676  0.250  0.588  1.0
  O  O19  1  0.676  0.250  0.912  1.0
  O  O20  1  0.168  0.002  0.595  1.0
  O  O21  1  0.168  0.002  0.905  1.0
  O  O22  1  0.168  0.498  0.595  1.0
  O  O23  1  0.168  0.498  0.905  1.0
  O  O24  1  0.832  0.998  0.405  1.0
  O  O25  1  0.832  0.502  0.405  1.0
  O  O26  1  0.832  0.998  0.095  1.0
  O  O27  1  0.832  0.502  0.095  1.0
[/CIF]
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