The material structure described by CsMnFeF6 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded to one F(1), one F(2), and four equivalent F(3) atoms to form distorted CsF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra and corners with six equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 65-73°. Mn(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form MnF6 octahedra that share corners with two equivalent Mn(1)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-71°. Fe(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form FeF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with four equivalent Mn(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 35-73°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Cs(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Cs(1) and two equivalent Mn(1) atoms. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Cs(1), one Mn(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsMnFeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.629
_cell_length_b   7.629
_cell_length_c   7.629
_cell_angle_alpha   120.244
_cell_angle_beta   119.974
_cell_angle_gamma   89.812
_symmetry_Int_Tables_number   1
_cell_volume   313.390
_cell_formula_units_Z   2
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
  Cs  Cs0  1  0.370  0.620  0.750  1.0
  Cs  Cs1  1  0.630  0.380  0.250  1.0
  Mn  Mn2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  F  F6  1  0.305  0.055  0.250  1.0
  F  F7  1  0.918  0.668  0.250  1.0
  F  F8  1  0.336  0.695  0.274  1.0
  F  F9  1  0.921  0.062  0.226  1.0
  F  F10  1  0.336  0.062  0.641  1.0
  F  F11  1  0.921  0.695  0.859  1.0
  F  F12  1  0.695  0.945  0.750  1.0
  F  F13  1  0.082  0.332  0.750  1.0
  F  F14  1  0.664  0.305  0.726  1.0
  F  F15  1  0.079  0.938  0.774  1.0
  F  F16  1  0.664  0.938  0.359  1.0
  F  F17  1  0.079  0.305  0.141  1.0
[/CIF]
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The material structure described by CsMnFeF6 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded to one F(1), one F(2), and four equivalent F(3) atoms to form distorted CsF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra and corners with six equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 65-73°. Mn(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form MnF6 octahedra that share corners with two equivalent Mn(1)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-71°. Fe(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form FeF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with four equivalent Mn(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 35-73°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Cs(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Cs(1) and two equivalent Mn(1) atoms. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Cs(1), one Mn(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsMnFeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.629
_cell_length_b   7.629
_cell_length_c   7.629
_cell_angle_alpha   120.244
_cell_angle_beta   119.974
_cell_angle_gamma   89.812
_symmetry_Int_Tables_number   1
_cell_volume   313.390
_cell_formula_units_Z   2
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
  Cs  Cs0  1  0.370  0.620  0.750  1.0
  Cs  Cs1  1  0.630  0.380  0.250  1.0
  Mn  Mn2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  F  F6  1  0.305  0.055  0.250  1.0
  F  F7  1  0.918  0.668  0.250  1.0
  F  F8  1  0.336  0.695  0.274  1.0
  F  F9  1  0.921  0.062  0.226  1.0
  F  F10  1  0.336  0.062  0.641  1.0
  F  F11  1  0.921  0.695  0.859  1.0
  F  F12  1  0.695  0.945  0.750  1.0
  F  F13  1  0.082  0.332  0.750  1.0
  F  F14  1  0.664  0.305  0.726  1.0
  F  F15  1  0.079  0.938  0.774  1.0
  F  F16  1  0.664  0.938  0.359  1.0
  F  F17  1  0.079  0.305  0.141  1.0
[/CIF]
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