The crystal structure described by CsMnVF6 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 CsF6 octahedra that share corners with six equivalent V(1)F6 octahedra and corners with six equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 65-71°. V(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form VF6 octahedra that share corners with two equivalent V(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 38-71°. 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 V(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-71°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent V(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 V(1), and one Mn(1) atom. is represented by the CIF card [CIF]
data_CsMnVF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.482
_cell_length_b   7.482
_cell_length_c   7.482
_cell_angle_alpha   119.554
_cell_angle_beta   120.222
_cell_angle_gamma   90.195
_symmetry_Int_Tables_number   1
_cell_volume   296.629
_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  0.626  0.876  0.750  1.0
  Cs  Cs1  1  0.374  0.124  0.250  1.0
  Mn  Mn2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.000  0.500  0.500  1.0
  V  V4  1  0.000  0.500  0.000  1.0
  V  V5  1  0.000  0.000  0.500  1.0
  F  F6  1  0.061  0.811  0.250  1.0
  F  F7  1  0.668  0.418  0.250  1.0
  F  F8  1  0.061  0.832  0.640  1.0
  F  F9  1  0.693  0.421  0.860  1.0
  F  F10  1  0.693  0.832  0.271  1.0
  F  F11  1  0.061  0.421  0.229  1.0
  F  F12  1  0.939  0.189  0.750  1.0
  F  F13  1  0.332  0.582  0.750  1.0
  F  F14  1  0.939  0.168  0.360  1.0
  F  F15  1  0.307  0.579  0.140  1.0
  F  F16  1  0.307  0.168  0.729  1.0
  F  F17  1  0.939  0.579  0.771  1.0
[/CIF]
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The crystal structure described by CsMnVF6 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 CsF6 octahedra that share corners with six equivalent V(1)F6 octahedra and corners with six equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 65-71°. V(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form VF6 octahedra that share corners with two equivalent V(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 38-71°. 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 V(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-71°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent V(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 V(1), and one Mn(1) atom. is represented by the CIF card [CIF]
data_CsMnVF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.482
_cell_length_b   7.482
_cell_length_c   7.482
_cell_angle_alpha   119.554
_cell_angle_beta   120.222
_cell_angle_gamma   90.195
_symmetry_Int_Tables_number   1
_cell_volume   296.629
_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  0.626  0.876  0.750  1.0
  Cs  Cs1  1  0.374  0.124  0.250  1.0
  Mn  Mn2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.000  0.500  0.500  1.0
  V  V4  1  0.000  0.500  0.000  1.0
  V  V5  1  0.000  0.000  0.500  1.0
  F  F6  1  0.061  0.811  0.250  1.0
  F  F7  1  0.668  0.418  0.250  1.0
  F  F8  1  0.061  0.832  0.640  1.0
  F  F9  1  0.693  0.421  0.860  1.0
  F  F10  1  0.693  0.832  0.271  1.0
  F  F11  1  0.061  0.421  0.229  1.0
  F  F12  1  0.939  0.189  0.750  1.0
  F  F13  1  0.332  0.582  0.750  1.0
  F  F14  1  0.939  0.168  0.360  1.0
  F  F15  1  0.307  0.579  0.140  1.0
  F  F16  1  0.307  0.168  0.729  1.0
  F  F17  1  0.939  0.579  0.771  1.0
[/CIF]
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