The structure described by Na2VNiF7 crystallizes in the orthorhombic Imma space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted body-centered cubic geometry to four equivalent F(2) and four equivalent F(3) atoms. In the second Na site, Na(2) is bonded to two equivalent F(1), two equivalent F(2), and four equivalent F(3) atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent Na(2)F8 hexagonal bipyramids, corners with two equivalent V(1)F6 octahedra, edges with two equivalent V(1)F6 octahedra, and edges with four equivalent Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles are 54°. V(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form VF6 octahedra that share corners with two equivalent Na(2)F8 hexagonal bipyramids, corners with four equivalent Ni(1)F6 octahedra, and edges with two equivalent Na(2)F8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. Ni(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form NiF6 octahedra that share corners with two equivalent Ni(1)F6 octahedra, corners with four equivalent V(1)F6 octahedra, and edges with four equivalent Na(2)F8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 43-45°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to two equivalent Na(2) and two equivalent Ni(1) atoms. In the second F site, F(2) is bonded to one Na(2), two equivalent Na(1), and one V(1) atom to form a mixture of distorted corner and edge-sharing FNa3V tetrahedra. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one V(1), and one Ni(1) atom. is represented by the CIF card [CIF]
data_Na2VNiF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.419
_cell_length_b   7.419
_cell_length_c   7.419
_cell_angle_alpha   120.739
_cell_angle_beta   118.995
_cell_angle_gamma   90.236
_symmetry_Int_Tables_number   1
_cell_volume   289.193
_cell_formula_units_Z   2
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  0.500  0.000  0.000  1.0
  Na  Na1  1  0.500  0.500  0.500  1.0
  Na  Na2  1  0.000  0.000  0.000  1.0
  Na  Na3  1  0.500  0.500  0.000  1.0
  V  V4  1  0.500  0.000  0.500  1.0
  V  V5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.000  0.000  0.500  1.0
  Ni  Ni7  1  0.000  0.500  0.000  1.0
  F  F8  1  0.100  0.250  0.850  1.0
  F  F9  1  0.900  0.750  0.150  1.0
  F  F10  1  0.677  0.408  0.269  1.0
  F  F11  1  0.323  0.592  0.731  1.0
  F  F12  1  0.639  0.908  0.731  1.0
  F  F13  1  0.361  0.092  0.269  1.0
  F  F14  1  0.946  0.182  0.362  1.0
  F  F15  1  0.054  0.416  0.236  1.0
  F  F16  1  0.320  0.682  0.236  1.0
  F  F17  1  0.680  0.916  0.362  1.0
  F  F18  1  0.054  0.818  0.638  1.0
  F  F19  1  0.946  0.584  0.764  1.0
  F  F20  1  0.680  0.318  0.764  1.0
  F  F21  1  0.320  0.084  0.638  1.0
[/CIF]
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The structure described by Na2VNiF7 crystallizes in the orthorhombic Imma space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted body-centered cubic geometry to four equivalent F(2) and four equivalent F(3) atoms. In the second Na site, Na(2) is bonded to two equivalent F(1), two equivalent F(2), and four equivalent F(3) atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent Na(2)F8 hexagonal bipyramids, corners with two equivalent V(1)F6 octahedra, edges with two equivalent V(1)F6 octahedra, and edges with four equivalent Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles are 54°. V(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form VF6 octahedra that share corners with two equivalent Na(2)F8 hexagonal bipyramids, corners with four equivalent Ni(1)F6 octahedra, and edges with two equivalent Na(2)F8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. Ni(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form NiF6 octahedra that share corners with two equivalent Ni(1)F6 octahedra, corners with four equivalent V(1)F6 octahedra, and edges with four equivalent Na(2)F8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 43-45°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to two equivalent Na(2) and two equivalent Ni(1) atoms. In the second F site, F(2) is bonded to one Na(2), two equivalent Na(1), and one V(1) atom to form a mixture of distorted corner and edge-sharing FNa3V tetrahedra. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one V(1), and one Ni(1) atom. is represented by the CIF card [CIF]
data_Na2VNiF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.419
_cell_length_b   7.419
_cell_length_c   7.419
_cell_angle_alpha   120.739
_cell_angle_beta   118.995
_cell_angle_gamma   90.236
_symmetry_Int_Tables_number   1
_cell_volume   289.193
_cell_formula_units_Z   2
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  0.500  0.000  0.000  1.0
  Na  Na1  1  0.500  0.500  0.500  1.0
  Na  Na2  1  0.000  0.000  0.000  1.0
  Na  Na3  1  0.500  0.500  0.000  1.0
  V  V4  1  0.500  0.000  0.500  1.0
  V  V5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.000  0.000  0.500  1.0
  Ni  Ni7  1  0.000  0.500  0.000  1.0
  F  F8  1  0.100  0.250  0.850  1.0
  F  F9  1  0.900  0.750  0.150  1.0
  F  F10  1  0.677  0.408  0.269  1.0
  F  F11  1  0.323  0.592  0.731  1.0
  F  F12  1  0.639  0.908  0.731  1.0
  F  F13  1  0.361  0.092  0.269  1.0
  F  F14  1  0.946  0.182  0.362  1.0
  F  F15  1  0.054  0.416  0.236  1.0
  F  F16  1  0.320  0.682  0.236  1.0
  F  F17  1  0.680  0.916  0.362  1.0
  F  F18  1  0.054  0.818  0.638  1.0
  F  F19  1  0.946  0.584  0.764  1.0
  F  F20  1  0.680  0.318  0.764  1.0
  F  F21  1  0.320  0.084  0.638  1.0
[/CIF]
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