The material structure described by NbCrF6 is alpha Rhenium trioxide-derived structured and crystallizes in the tetragonal I4/mmm space group. Nb(1) is bonded to two equivalent F(1) and four F(2,2,2) atoms to form NbF6 octahedra that share corners with six equivalent Cr(1)F6 octahedra. The corner-sharing octahedra are not tilted. Cr(1) is bonded to two equivalent F(1) and four F(2,2,2) atoms to form CrF6 octahedra that share corners with six equivalent Nb(1)F6 octahedra. The corner-sharing octahedra are not tilted. There are five inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Nb(1) and one Cr(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Nb(1) and one Cr(1) atom. In the third F site, F(2) is bonded in a linear geometry to one Nb(1) and one Cr(1) atom. In the fourth F site, F(2) is bonded in a linear geometry to one Nb(1) and one Cr(1) atom. In the fifth F site, F(2) is bonded in a linear geometry to one Nb(1) and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbCrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.767
_cell_length_b   5.767
_cell_length_c   5.964
_cell_angle_alpha   118.913
_cell_angle_beta   118.913
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   144.746
_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
  Nb  Nb0  1  0.000  0.000  0.000  1.0
  Cr  Cr1  1  0.500  0.500  0.000  1.0
  F  F2  1  0.777  0.777  0.554  1.0
  F  F3  1  0.223  0.223  0.446  1.0
  F  F4  1  0.252  0.252  0.000  1.0
  F  F5  1  0.748  0.252  0.000  1.0
  F  F6  1  0.252  0.748  0.000  1.0
  F  F7  1  0.748  0.748  0.000  1.0
[/CIF]
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The material structure described by NbCrF6 is alpha Rhenium trioxide-derived structured and crystallizes in the tetragonal I4/mmm space group. Nb(1) is bonded to two equivalent F(1) and four F(2,2,2) atoms to form NbF6 octahedra that share corners with six equivalent Cr(1)F6 octahedra. The corner-sharing octahedra are not tilted. Cr(1) is bonded to two equivalent F(1) and four F(2,2,2) atoms to form CrF6 octahedra that share corners with six equivalent Nb(1)F6 octahedra. The corner-sharing octahedra are not tilted. There are five inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Nb(1) and one Cr(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Nb(1) and one Cr(1) atom. In the third F site, F(2) is bonded in a linear geometry to one Nb(1) and one Cr(1) atom. In the fourth F site, F(2) is bonded in a linear geometry to one Nb(1) and one Cr(1) atom. In the fifth F site, F(2) is bonded in a linear geometry to one Nb(1) and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbCrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.767
_cell_length_b   5.767
_cell_length_c   5.964
_cell_angle_alpha   118.913
_cell_angle_beta   118.913
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   144.746
_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
  Nb  Nb0  1  0.000  0.000  0.000  1.0
  Cr  Cr1  1  0.500  0.500  0.000  1.0
  F  F2  1  0.777  0.777  0.554  1.0
  F  F3  1  0.223  0.223  0.446  1.0
  F  F4  1  0.252  0.252  0.000  1.0
  F  F5  1  0.748  0.252  0.000  1.0
  F  F6  1  0.252  0.748  0.000  1.0
  F  F7  1  0.748  0.748  0.000  1.0
[/CIF]
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