The material described by NaVF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent F(1) and six equivalent F(2) atoms. V(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles range from 38-41°. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Na(1) and two equivalent V(1) atoms to form distorted corner-sharing FNa2V2 trigonal pyramids. In the second F site, F(2) is bonded in a 5-coordinate geometry to three equivalent Na(1) and two equivalent V(1) atoms. is represented by the CIF file [CIF]
data_NaVF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.421
_cell_length_b   5.677
_cell_length_c   7.800
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   240.028
_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  0.481  0.062  0.250  1.0
  Na  Na1  1  0.019  0.562  0.250  1.0
  Na  Na2  1  0.519  0.938  0.750  1.0
  Na  Na3  1  0.981  0.438  0.750  1.0
  V  V4  1  0.500  0.500  0.000  1.0
  V  V5  1  0.000  0.000  0.500  1.0
  V  V6  1  0.500  0.500  0.500  1.0
  V  V7  1  0.000  0.000  0.000  1.0
  F  F8  1  0.621  0.446  0.250  1.0
  F  F9  1  0.879  0.946  0.250  1.0
  F  F10  1  0.379  0.554  0.750  1.0
  F  F11  1  0.121  0.054  0.750  1.0
  F  F12  1  0.190  0.305  0.063  1.0
  F  F13  1  0.310  0.805  0.437  1.0
  F  F14  1  0.810  0.695  0.563  1.0
  F  F15  1  0.690  0.195  0.937  1.0
  F  F16  1  0.810  0.695  0.937  1.0
  F  F17  1  0.690  0.195  0.563  1.0
  F  F18  1  0.190  0.305  0.437  1.0
  F  F19  1  0.310  0.805  0.063  1.0
[/CIF]
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The material described by NaVF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent F(1) and six equivalent F(2) atoms. V(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles range from 38-41°. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Na(1) and two equivalent V(1) atoms to form distorted corner-sharing FNa2V2 trigonal pyramids. In the second F site, F(2) is bonded in a 5-coordinate geometry to three equivalent Na(1) and two equivalent V(1) atoms. is represented by the CIF file [CIF]
data_NaVF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.421
_cell_length_b   5.677
_cell_length_c   7.800
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   240.028
_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  0.481  0.062  0.250  1.0
  Na  Na1  1  0.019  0.562  0.250  1.0
  Na  Na2  1  0.519  0.938  0.750  1.0
  Na  Na3  1  0.981  0.438  0.750  1.0
  V  V4  1  0.500  0.500  0.000  1.0
  V  V5  1  0.000  0.000  0.500  1.0
  V  V6  1  0.500  0.500  0.500  1.0
  V  V7  1  0.000  0.000  0.000  1.0
  F  F8  1  0.621  0.446  0.250  1.0
  F  F9  1  0.879  0.946  0.250  1.0
  F  F10  1  0.379  0.554  0.750  1.0
  F  F11  1  0.121  0.054  0.750  1.0
  F  F12  1  0.190  0.305  0.063  1.0
  F  F13  1  0.310  0.805  0.437  1.0
  F  F14  1  0.810  0.695  0.563  1.0
  F  F15  1  0.690  0.195  0.937  1.0
  F  F16  1  0.810  0.695  0.937  1.0
  F  F17  1  0.690  0.195  0.563  1.0
  F  F18  1  0.190  0.305  0.437  1.0
  F  F19  1  0.310  0.805  0.063  1.0
[/CIF]
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