The crystal structure described by CsMnCrF6 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 Cr(1)F6 octahedra and corners with six equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 65-72°. Cr(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form CrF6 octahedra that share corners with two equivalent Cr(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 37-72°. 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 Cr(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-72°. 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 Cr(1) atoms. In the second F site, F(2) is bonded in a 2-coordinate 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 Cr(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsMnCrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.624
_cell_length_b   7.624
_cell_length_c   7.624
_cell_angle_alpha   120.979
_cell_angle_beta   119.895
_cell_angle_gamma   89.248
_symmetry_Int_Tables_number   1
_cell_volume   311.237
_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  0.621  0.371  0.250  1.0
  Cs  Cs1  1  0.379  0.629  0.750  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  Cr  Cr4  1  0.000  0.000  0.500  1.0
  Cr  Cr5  1  0.000  0.500  0.000  1.0
  F  F6  1  0.057  0.307  0.750  1.0
  F  F7  1  0.671  0.921  0.750  1.0
  F  F8  1  0.062  0.334  0.138  1.0
  F  F9  1  0.696  0.924  0.362  1.0
  F  F10  1  0.696  0.334  0.773  1.0
  F  F11  1  0.062  0.924  0.727  1.0
  F  F12  1  0.943  0.693  0.250  1.0
  F  F13  1  0.329  0.079  0.250  1.0
  F  F14  1  0.938  0.666  0.862  1.0
  F  F15  1  0.304  0.076  0.638  1.0
  F  F16  1  0.304  0.666  0.227  1.0
  F  F17  1  0.938  0.076  0.273  1.0
[/CIF]
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The crystal structure described by CsMnCrF6 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 Cr(1)F6 octahedra and corners with six equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 65-72°. Cr(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form CrF6 octahedra that share corners with two equivalent Cr(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 37-72°. 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 Cr(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-72°. 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 Cr(1) atoms. In the second F site, F(2) is bonded in a 2-coordinate 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 Cr(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsMnCrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.624
_cell_length_b   7.624
_cell_length_c   7.624
_cell_angle_alpha   120.979
_cell_angle_beta   119.895
_cell_angle_gamma   89.248
_symmetry_Int_Tables_number   1
_cell_volume   311.237
_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  0.621  0.371  0.250  1.0
  Cs  Cs1  1  0.379  0.629  0.750  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  Cr  Cr4  1  0.000  0.000  0.500  1.0
  Cr  Cr5  1  0.000  0.500  0.000  1.0
  F  F6  1  0.057  0.307  0.750  1.0
  F  F7  1  0.671  0.921  0.750  1.0
  F  F8  1  0.062  0.334  0.138  1.0
  F  F9  1  0.696  0.924  0.362  1.0
  F  F10  1  0.696  0.334  0.773  1.0
  F  F11  1  0.062  0.924  0.727  1.0
  F  F12  1  0.943  0.693  0.250  1.0
  F  F13  1  0.329  0.079  0.250  1.0
  F  F14  1  0.938  0.666  0.862  1.0
  F  F15  1  0.304  0.076  0.638  1.0
  F  F16  1  0.304  0.666  0.227  1.0
  F  F17  1  0.938  0.076  0.273  1.0
[/CIF]
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