The crystal structure described by Nb3VF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a linear geometry to two equivalent F(2) atoms. In the second Nb site, Nb(2) is bonded in a linear geometry to two equivalent F(3) atoms. In the third Nb site, Nb(3) is bonded in a linear geometry to two equivalent F(1) atoms. V(1) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Nb(3) and one V(1) atom. In the second F site, F(2) is bonded in a distorted linear geometry to one Nb(1) and one V(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Nb(2) and one V(1) atom. is represented by the CIF card [CIF]
data_Nb3VF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.088
_cell_length_b   7.694
_cell_length_c   8.067
_cell_angle_alpha   84.292
_cell_angle_beta   100.536
_cell_angle_gamma   108.864
_symmetry_Int_Tables_number   1
_cell_volume   293.508
_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  0.500  1.0
  Nb  Nb1  1  0.500  0.500  0.000  1.0
  Nb  Nb2  1  0.000  0.500  0.000  1.0
  V  V3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.856  0.225  0.964  1.0
  F  F5  1  0.144  0.775  0.036  1.0
  F  F6  1  0.938  0.986  0.738  1.0
  F  F7  1  0.062  0.014  0.262  1.0
  F  F8  1  0.631  0.780  0.996  1.0
  F  F9  1  0.369  0.220  0.004  1.0
[/CIF]
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The crystal structure described by Nb3VF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a linear geometry to two equivalent F(2) atoms. In the second Nb site, Nb(2) is bonded in a linear geometry to two equivalent F(3) atoms. In the third Nb site, Nb(3) is bonded in a linear geometry to two equivalent F(1) atoms. V(1) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Nb(3) and one V(1) atom. In the second F site, F(2) is bonded in a distorted linear geometry to one Nb(1) and one V(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Nb(2) and one V(1) atom. is represented by the CIF card [CIF]
data_Nb3VF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.088
_cell_length_b   7.694
_cell_length_c   8.067
_cell_angle_alpha   84.292
_cell_angle_beta   100.536
_cell_angle_gamma   108.864
_symmetry_Int_Tables_number   1
_cell_volume   293.508
_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  0.500  1.0
  Nb  Nb1  1  0.500  0.500  0.000  1.0
  Nb  Nb2  1  0.000  0.500  0.000  1.0
  V  V3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.856  0.225  0.964  1.0
  F  F5  1  0.144  0.775  0.036  1.0
  F  F6  1  0.938  0.986  0.738  1.0
  F  F7  1  0.062  0.014  0.262  1.0
  F  F8  1  0.631  0.780  0.996  1.0
  F  F9  1  0.369  0.220  0.004  1.0
[/CIF]
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