The material structure described by Zr3MnF6 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. Mn(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 120 degrees geometry to one Zr(3) and one Mn(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Zr(1) and one Mn(1) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Zr(2) and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3MnF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.086
_cell_length_b   7.403
_cell_length_c   7.422
_cell_angle_alpha   127.142
_cell_angle_beta   94.833
_cell_angle_gamma   112.612
_symmetry_Int_Tables_number   1
_cell_volume   222.125
_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
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.902  0.269  0.082  1.0
  F  F5  1  0.098  0.731  0.918  1.0
  F  F6  1  0.887  0.815  0.625  1.0
  F  F7  1  0.113  0.185  0.375  1.0
  F  F8  1  0.615  0.723  0.910  1.0
  F  F9  1  0.385  0.277  0.090  1.0
[/CIF]
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The material structure described by Zr3MnF6 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. Mn(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 120 degrees geometry to one Zr(3) and one Mn(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Zr(1) and one Mn(1) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Zr(2) and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3MnF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.086
_cell_length_b   7.403
_cell_length_c   7.422
_cell_angle_alpha   127.142
_cell_angle_beta   94.833
_cell_angle_gamma   112.612
_symmetry_Int_Tables_number   1
_cell_volume   222.125
_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
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.902  0.269  0.082  1.0
  F  F5  1  0.098  0.731  0.918  1.0
  F  F6  1  0.887  0.815  0.625  1.0
  F  F7  1  0.113  0.185  0.375  1.0
  F  F8  1  0.615  0.723  0.910  1.0
  F  F9  1  0.385  0.277  0.090  1.0
[/CIF]
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