The material structure described by Zr3FeF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a linear geometry to two equivalent F(2) atoms. In the second Zr site, Zr(2) is bonded in a linear geometry to two equivalent F(3) atoms. In the third Zr site, Zr(3) is bonded in a linear geometry to two equivalent F(1) atoms. Fe(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 Zr(3) and one Fe(1) atom. In the second F site, F(2) is bonded in a distorted linear geometry to one Zr(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one Zr(2) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3FeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.842
_cell_length_b   7.677
_cell_length_c   8.106
_cell_angle_alpha   89.767
_cell_angle_beta   86.996
_cell_angle_gamma   112.976
_symmetry_Int_Tables_number   1
_cell_volume   334.105
_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
  Zr  Zr0  1  0.000  0.000  0.500  1.0
  Zr  Zr1  1  0.500  0.500  0.000  1.0
  Zr  Zr2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.865  0.211  0.999  1.0
  F  F5  1  0.135  0.789  0.001  1.0
  F  F6  1  0.947  0.969  0.747  1.0
  F  F7  1  0.053  0.031  0.253  1.0
  F  F8  1  0.641  0.784  0.037  1.0
  F  F9  1  0.359  0.216  0.963  1.0
[/CIF]
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The material structure described by Zr3FeF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a linear geometry to two equivalent F(2) atoms. In the second Zr site, Zr(2) is bonded in a linear geometry to two equivalent F(3) atoms. In the third Zr site, Zr(3) is bonded in a linear geometry to two equivalent F(1) atoms. Fe(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 Zr(3) and one Fe(1) atom. In the second F site, F(2) is bonded in a distorted linear geometry to one Zr(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one Zr(2) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3FeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.842
_cell_length_b   7.677
_cell_length_c   8.106
_cell_angle_alpha   89.767
_cell_angle_beta   86.996
_cell_angle_gamma   112.976
_symmetry_Int_Tables_number   1
_cell_volume   334.105
_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
  Zr  Zr0  1  0.000  0.000  0.500  1.0
  Zr  Zr1  1  0.500  0.500  0.000  1.0
  Zr  Zr2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.865  0.211  0.999  1.0
  F  F5  1  0.135  0.789  0.001  1.0
  F  F6  1  0.947  0.969  0.747  1.0
  F  F7  1  0.053  0.031  0.253  1.0
  F  F8  1  0.641  0.784  0.037  1.0
  F  F9  1  0.359  0.216  0.963  1.0
[/CIF]
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