The material structure described by NaV4(CuO4)3 crystallizes in the cubic Im-3 space group. Na(1) is bonded to twelve equivalent O(1) atoms to form NaO12 cuboctahedra that share faces with eight equivalent V(1)O6 octahedra. V(1) is bonded to six equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a 3-coordinate geometry to one Na(1), two equivalent V(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaV4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.357
_cell_length_b   6.357
_cell_length_c   6.357
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   197.762
_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  0.000  0.000  1.0
  V  V1  1  0.500  0.500  0.500  1.0
  V  V2  1  0.500  0.000  0.000  1.0
  V  V3  1  0.000  0.500  0.000  1.0
  V  V4  1  0.000  0.000  0.500  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  Cu  Cu6  1  0.500  0.000  0.500  1.0
  Cu  Cu7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.816  0.695  0.511  1.0
  O  O9  1  0.184  0.305  0.489  1.0
  O  O10  1  0.184  0.695  0.879  1.0
  O  O11  1  0.816  0.305  0.121  1.0
  O  O12  1  0.695  0.511  0.816  1.0
  O  O13  1  0.305  0.489  0.184  1.0
  O  O14  1  0.695  0.879  0.184  1.0
  O  O15  1  0.305  0.121  0.816  1.0
  O  O16  1  0.511  0.816  0.695  1.0
  O  O17  1  0.489  0.184  0.305  1.0
  O  O18  1  0.121  0.816  0.305  1.0
  O  O19  1  0.879  0.184  0.695  1.0
[/CIF]
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The material structure described by NaV4(CuO4)3 crystallizes in the cubic Im-3 space group. Na(1) is bonded to twelve equivalent O(1) atoms to form NaO12 cuboctahedra that share faces with eight equivalent V(1)O6 octahedra. V(1) is bonded to six equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a 3-coordinate geometry to one Na(1), two equivalent V(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaV4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.357
_cell_length_b   6.357
_cell_length_c   6.357
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   197.762
_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  0.000  0.000  1.0
  V  V1  1  0.500  0.500  0.500  1.0
  V  V2  1  0.500  0.000  0.000  1.0
  V  V3  1  0.000  0.500  0.000  1.0
  V  V4  1  0.000  0.000  0.500  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  Cu  Cu6  1  0.500  0.000  0.500  1.0
  Cu  Cu7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.816  0.695  0.511  1.0
  O  O9  1  0.184  0.305  0.489  1.0
  O  O10  1  0.184  0.695  0.879  1.0
  O  O11  1  0.816  0.305  0.121  1.0
  O  O12  1  0.695  0.511  0.816  1.0
  O  O13  1  0.305  0.489  0.184  1.0
  O  O14  1  0.695  0.879  0.184  1.0
  O  O15  1  0.305  0.121  0.816  1.0
  O  O16  1  0.511  0.816  0.695  1.0
  O  O17  1  0.489  0.184  0.305  1.0
  O  O18  1  0.121  0.816  0.305  1.0
  O  O19  1  0.879  0.184  0.695  1.0
[/CIF]
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