The crystal structure described by Zr3CoF6 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 distorted square co-planar geometry to two equivalent Co(1), two equivalent F(2), and two equivalent F(3) atoms. In the second Zr site, Zr(2) is bonded in a distorted square co-planar geometry to two equivalent Co(1), two equivalent F(1), and two equivalent F(2) atoms. In the third Zr site, Zr(3) is bonded in a distorted square co-planar geometry to two equivalent Co(1), two equivalent F(1), and two equivalent F(3) atoms. Co(1) is bonded to two equivalent Zr(1), two equivalent Zr(2), and two equivalent Zr(3) atoms to form corner-sharing CoZr6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Zr(2) and one Zr(3) atom. In the second F site, F(2) is bonded in a water-like geometry to one Zr(1) and one Zr(2) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Zr(1) and one Zr(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3CoF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.997
_cell_length_b   5.241
_cell_length_c   11.213
_cell_angle_alpha   100.666
_cell_angle_beta   121.840
_cell_angle_gamma   130.956
_symmetry_Int_Tables_number   1
_cell_volume   148.139
_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
  Co  Co3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.130  0.486  0.868  1.0
  F  F5  1  0.870  0.514  0.132  1.0
  F  F6  1  0.867  0.741  0.613  1.0
  F  F7  1  0.133  0.259  0.387  1.0
  F  F8  1  0.178  0.572  0.651  1.0
  F  F9  1  0.822  0.428  0.349  1.0
[/CIF]
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The crystal structure described by Zr3CoF6 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 distorted square co-planar geometry to two equivalent Co(1), two equivalent F(2), and two equivalent F(3) atoms. In the second Zr site, Zr(2) is bonded in a distorted square co-planar geometry to two equivalent Co(1), two equivalent F(1), and two equivalent F(2) atoms. In the third Zr site, Zr(3) is bonded in a distorted square co-planar geometry to two equivalent Co(1), two equivalent F(1), and two equivalent F(3) atoms. Co(1) is bonded to two equivalent Zr(1), two equivalent Zr(2), and two equivalent Zr(3) atoms to form corner-sharing CoZr6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Zr(2) and one Zr(3) atom. In the second F site, F(2) is bonded in a water-like geometry to one Zr(1) and one Zr(2) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Zr(1) and one Zr(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3CoF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.997
_cell_length_b   5.241
_cell_length_c   11.213
_cell_angle_alpha   100.666
_cell_angle_beta   121.840
_cell_angle_gamma   130.956
_symmetry_Int_Tables_number   1
_cell_volume   148.139
_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
  Co  Co3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.130  0.486  0.868  1.0
  F  F5  1  0.870  0.514  0.132  1.0
  F  F6  1  0.867  0.741  0.613  1.0
  F  F7  1  0.133  0.259  0.387  1.0
  F  F8  1  0.178  0.572  0.651  1.0
  F  F9  1  0.822  0.428  0.349  1.0
[/CIF]
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