The material described by LiCaFeF6 is Rutile-derived structured and crystallizes in the trigonal P-31c space group. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Ca(1)F6 octahedra and edges with three equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles are 54°. Ca(1) is bonded to six equivalent F(1) atoms to form CaF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and corners with six equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. Fe(1) is bonded to six equivalent F(1) atoms to form FeF6 octahedra that share corners with six equivalent Ca(1)F6 octahedra and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 48°. F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Ca(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_LiCaFeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.226
_cell_length_b   5.226
_cell_length_c   9.928
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   234.817
_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
  Li  Li0  1  0.333  0.667  0.750  1.0
  Li  Li1  1  0.667  0.333  0.250  1.0
  Ca  Ca2  1  0.000  0.000  0.000  1.0
  Ca  Ca3  1  0.000  0.000  0.500  1.0
  Fe  Fe4  1  0.667  0.333  0.750  1.0
  Fe  Fe5  1  0.333  0.667  0.250  1.0
  F  F6  1  0.984  0.346  0.860  1.0
  F  F7  1  0.016  0.654  0.140  1.0
  F  F8  1  0.361  0.016  0.860  1.0
  F  F9  1  0.361  0.346  0.640  1.0
  F  F10  1  0.639  0.984  0.140  1.0
  F  F11  1  0.639  0.654  0.360  1.0
  F  F12  1  0.654  0.639  0.860  1.0
  F  F13  1  0.654  0.016  0.640  1.0
  F  F14  1  0.346  0.361  0.140  1.0
  F  F15  1  0.346  0.984  0.360  1.0
  F  F16  1  0.984  0.639  0.640  1.0
  F  F17  1  0.016  0.361  0.360  1.0
[/CIF]
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The material described by LiCaFeF6 is Rutile-derived structured and crystallizes in the trigonal P-31c space group. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Ca(1)F6 octahedra and edges with three equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles are 54°. Ca(1) is bonded to six equivalent F(1) atoms to form CaF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and corners with six equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. Fe(1) is bonded to six equivalent F(1) atoms to form FeF6 octahedra that share corners with six equivalent Ca(1)F6 octahedra and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 48°. F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Ca(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_LiCaFeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.226
_cell_length_b   5.226
_cell_length_c   9.928
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   234.817
_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
  Li  Li0  1  0.333  0.667  0.750  1.0
  Li  Li1  1  0.667  0.333  0.250  1.0
  Ca  Ca2  1  0.000  0.000  0.000  1.0
  Ca  Ca3  1  0.000  0.000  0.500  1.0
  Fe  Fe4  1  0.667  0.333  0.750  1.0
  Fe  Fe5  1  0.333  0.667  0.250  1.0
  F  F6  1  0.984  0.346  0.860  1.0
  F  F7  1  0.016  0.654  0.140  1.0
  F  F8  1  0.361  0.016  0.860  1.0
  F  F9  1  0.361  0.346  0.640  1.0
  F  F10  1  0.639  0.984  0.140  1.0
  F  F11  1  0.639  0.654  0.360  1.0
  F  F12  1  0.654  0.639  0.860  1.0
  F  F13  1  0.654  0.016  0.640  1.0
  F  F14  1  0.346  0.361  0.140  1.0
  F  F15  1  0.346  0.984  0.360  1.0
  F  F16  1  0.984  0.639  0.640  1.0
  F  F17  1  0.016  0.361  0.360  1.0
[/CIF]
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