The material structure described by K2LiTaF6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. K(1) is bonded to four equivalent F(2) and eight equivalent F(1) atoms to form KF12 cuboctahedra that share corners with twelve equivalent K(1)F12 cuboctahedra, faces with six equivalent K(1)F12 cuboctahedra, faces with four equivalent Li(1)F6 octahedra, and faces with four equivalent Ta(1)F6 octahedra. Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Ta(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. Ta(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form TaF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to four equivalent K(1), one Li(1), and one Ta(1) atom. In the second F site, F(2) is bonded in a distorted linear geometry to four equivalent K(1), one Li(1), and one Ta(1) atom. is represented by the CIF card [CIF]
data_K2LiTaF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.918
_cell_length_b   5.918
_cell_length_c   5.918
_cell_angle_alpha   122.815
_cell_angle_beta   116.363
_cell_angle_gamma   90.803
_symmetry_Int_Tables_number   1
_cell_volume   146.888
_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
  K  K0  1  0.248  0.748  0.500  1.0
  K  K1  1  0.752  0.252  0.500  1.0
  Li  Li2  1  0.000  0.000  0.000  1.0
  Ta  Ta3  1  0.500  0.500  0.000  1.0
  F  F4  1  0.765  0.730  0.495  1.0
  F  F5  1  0.235  0.730  0.965  1.0
  F  F6  1  0.235  0.270  0.505  1.0
  F  F7  1  0.749  0.749  0.000  1.0
  F  F8  1  0.251  0.251  0.000  1.0
  F  F9  1  0.765  0.270  0.035  1.0
[/CIF]
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The material structure described by K2LiTaF6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. K(1) is bonded to four equivalent F(2) and eight equivalent F(1) atoms to form KF12 cuboctahedra that share corners with twelve equivalent K(1)F12 cuboctahedra, faces with six equivalent K(1)F12 cuboctahedra, faces with four equivalent Li(1)F6 octahedra, and faces with four equivalent Ta(1)F6 octahedra. Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Ta(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. Ta(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form TaF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to four equivalent K(1), one Li(1), and one Ta(1) atom. In the second F site, F(2) is bonded in a distorted linear geometry to four equivalent K(1), one Li(1), and one Ta(1) atom. is represented by the CIF card [CIF]
data_K2LiTaF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.918
_cell_length_b   5.918
_cell_length_c   5.918
_cell_angle_alpha   122.815
_cell_angle_beta   116.363
_cell_angle_gamma   90.803
_symmetry_Int_Tables_number   1
_cell_volume   146.888
_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
  K  K0  1  0.248  0.748  0.500  1.0
  K  K1  1  0.752  0.252  0.500  1.0
  Li  Li2  1  0.000  0.000  0.000  1.0
  Ta  Ta3  1  0.500  0.500  0.000  1.0
  F  F4  1  0.765  0.730  0.495  1.0
  F  F5  1  0.235  0.730  0.965  1.0
  F  F6  1  0.235  0.270  0.505  1.0
  F  F7  1  0.749  0.749  0.000  1.0
  F  F8  1  0.251  0.251  0.000  1.0
  F  F9  1  0.765  0.270  0.035  1.0
[/CIF]
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