The material described by Cs2LiCrF6 crystallizes in the trigonal P-3m1 space group. Cs(1) is bonded to twelve equivalent F(1) atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Cr(1)F6 octahedra, faces with eight equivalent Cs(1)F12 cuboctahedra, faces with three equivalent Li(1)F6 octahedra, and faces with three equivalent Cr(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, and faces with two equivalent Cr(1)F6 octahedra. Cr(1) is bonded to six equivalent F(1) atoms to form CrF6 octahedra that share corners with six equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, and faces with two equivalent Li(1)F6 octahedra. F(1) is bonded in a distorted L-shaped geometry to four equivalent Cs(1), one Li(1), and one Cr(1) atom. is represented by the CIF card [CIF]
data_Cs2LiCrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.329
_cell_length_b   6.329
_cell_length_c   5.197
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   180.288
_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
  Cs  Cs0  1  0.333  0.667  0.229  1.0
  Cs  Cs1  1  0.667  0.333  0.771  1.0
  Li  Li2  1  0.000  0.000  0.000  1.0
  Cr  Cr3  1  0.000  0.000  0.500  1.0
  F  F4  1  0.860  0.140  0.267  1.0
  F  F5  1  0.140  0.860  0.733  1.0
  F  F6  1  0.860  0.719  0.267  1.0
  F  F7  1  0.140  0.281  0.733  1.0
  F  F8  1  0.281  0.140  0.267  1.0
  F  F9  1  0.719  0.860  0.733  1.0
[/CIF]
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The material described by Cs2LiCrF6 crystallizes in the trigonal P-3m1 space group. Cs(1) is bonded to twelve equivalent F(1) atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Cr(1)F6 octahedra, faces with eight equivalent Cs(1)F12 cuboctahedra, faces with three equivalent Li(1)F6 octahedra, and faces with three equivalent Cr(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, and faces with two equivalent Cr(1)F6 octahedra. Cr(1) is bonded to six equivalent F(1) atoms to form CrF6 octahedra that share corners with six equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, and faces with two equivalent Li(1)F6 octahedra. F(1) is bonded in a distorted L-shaped geometry to four equivalent Cs(1), one Li(1), and one Cr(1) atom. is represented by the CIF card [CIF]
data_Cs2LiCrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.329
_cell_length_b   6.329
_cell_length_c   5.197
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   180.288
_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
  Cs  Cs0  1  0.333  0.667  0.229  1.0
  Cs  Cs1  1  0.667  0.333  0.771  1.0
  Li  Li2  1  0.000  0.000  0.000  1.0
  Cr  Cr3  1  0.000  0.000  0.500  1.0
  F  F4  1  0.860  0.140  0.267  1.0
  F  F5  1  0.140  0.860  0.733  1.0
  F  F6  1  0.860  0.719  0.267  1.0
  F  F7  1  0.140  0.281  0.733  1.0
  F  F8  1  0.281  0.140  0.267  1.0
  F  F9  1  0.719  0.860  0.733  1.0
[/CIF]
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