The compound described by Rb2LiFeF6 crystallizes in the trigonal R-3m space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded to three equivalent F(1) and nine equivalent F(2) atoms to form RbF12 cuboctahedra that share corners with three equivalent Rb(2)F12 cuboctahedra, corners with six equivalent Rb(1)F12 cuboctahedra, corners with three equivalent Li(1)F6 octahedra, faces with three equivalent Rb(1)F12 cuboctahedra, faces with four equivalent Rb(2)F12 cuboctahedra,  a faceface with one Fe(1)F6 octahedra, faces with three equivalent Li(1)F6 octahedra, and faces with three equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Rb site, Rb(2) is bonded to three equivalent F(2) and nine equivalent F(1) atoms to form distorted RbF12 cuboctahedra that share corners with three equivalent Rb(1)F12 cuboctahedra, corners with six equivalent Rb(2)F12 cuboctahedra, corners with three equivalent Fe(2)F6 octahedra, faces with three equivalent Rb(2)F12 cuboctahedra, faces with four equivalent Rb(1)F12 cuboctahedra, faces with three equivalent Fe(1)F6 octahedra, and faces with four equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 11°. Li(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted LiF6 octahedra that share corners with three equivalent Rb(1)F12 cuboctahedra, corners with three equivalent Fe(1)F6 octahedra, faces with three equivalent Rb(1)F12 cuboctahedra, faces with four equivalent Rb(2)F12 cuboctahedra, and  a faceface with one Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent F(1) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)F6 octahedra, faces with two equivalent Rb(1)F12 cuboctahedra, and faces with six equivalent Rb(2)F12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. In the second Fe site, Fe(2) is bonded to six equivalent F(2) atoms to form FeF6 octahedra that share corners with six equivalent Rb(2)F12 cuboctahedra, faces with six equivalent Rb(1)F12 cuboctahedra, and faces with two equivalent Li(1)F6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to one Rb(1), three equivalent Rb(2), one Li(1), and one Fe(1) atom. In the second F site, F(2) is bonded in a 6-coordinate geometry to one Rb(2), three equivalent Rb(1), one Li(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb2LiFeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.353
_cell_length_b   10.353
_cell_length_c   10.353
_cell_angle_alpha   33.659
_cell_angle_beta   33.659
_cell_angle_gamma   33.659
_symmetry_Int_Tables_number   1
_cell_volume   303.721
_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
  Rb  Rb0  1  0.872  0.872  0.872  1.0
  Rb  Rb1  1  0.128  0.128  0.128  1.0
  Rb  Rb2  1  0.283  0.283  0.283  1.0
  Rb  Rb3  1  0.717  0.717  0.717  1.0
  Li  Li4  1  0.404  0.404  0.404  1.0
  Li  Li5  1  0.596  0.596  0.596  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  F  F8  1  0.804  0.804  0.276  1.0
  F  F9  1  0.276  0.804  0.804  1.0
  F  F10  1  0.804  0.276  0.804  1.0
  F  F11  1  0.196  0.724  0.196  1.0
  F  F12  1  0.196  0.196  0.724  1.0
  F  F13  1  0.724  0.196  0.196  1.0
  F  F14  1  0.161  0.608  0.608  1.0
  F  F15  1  0.608  0.608  0.161  1.0
  F  F16  1  0.608  0.161  0.608  1.0
  F  F17  1  0.392  0.839  0.392  1.0
  F  F18  1  0.839  0.392  0.392  1.0
  F  F19  1  0.392  0.392  0.839  1.0
[/CIF]
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The compound described by Rb2LiFeF6 crystallizes in the trigonal R-3m space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded to three equivalent F(1) and nine equivalent F(2) atoms to form RbF12 cuboctahedra that share corners with three equivalent Rb(2)F12 cuboctahedra, corners with six equivalent Rb(1)F12 cuboctahedra, corners with three equivalent Li(1)F6 octahedra, faces with three equivalent Rb(1)F12 cuboctahedra, faces with four equivalent Rb(2)F12 cuboctahedra,  a faceface with one Fe(1)F6 octahedra, faces with three equivalent Li(1)F6 octahedra, and faces with three equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Rb site, Rb(2) is bonded to three equivalent F(2) and nine equivalent F(1) atoms to form distorted RbF12 cuboctahedra that share corners with three equivalent Rb(1)F12 cuboctahedra, corners with six equivalent Rb(2)F12 cuboctahedra, corners with three equivalent Fe(2)F6 octahedra, faces with three equivalent Rb(2)F12 cuboctahedra, faces with four equivalent Rb(1)F12 cuboctahedra, faces with three equivalent Fe(1)F6 octahedra, and faces with four equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 11°. Li(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted LiF6 octahedra that share corners with three equivalent Rb(1)F12 cuboctahedra, corners with three equivalent Fe(1)F6 octahedra, faces with three equivalent Rb(1)F12 cuboctahedra, faces with four equivalent Rb(2)F12 cuboctahedra, and  a faceface with one Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent F(1) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)F6 octahedra, faces with two equivalent Rb(1)F12 cuboctahedra, and faces with six equivalent Rb(2)F12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. In the second Fe site, Fe(2) is bonded to six equivalent F(2) atoms to form FeF6 octahedra that share corners with six equivalent Rb(2)F12 cuboctahedra, faces with six equivalent Rb(1)F12 cuboctahedra, and faces with two equivalent Li(1)F6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to one Rb(1), three equivalent Rb(2), one Li(1), and one Fe(1) atom. In the second F site, F(2) is bonded in a 6-coordinate geometry to one Rb(2), three equivalent Rb(1), one Li(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb2LiFeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.353
_cell_length_b   10.353
_cell_length_c   10.353
_cell_angle_alpha   33.659
_cell_angle_beta   33.659
_cell_angle_gamma   33.659
_symmetry_Int_Tables_number   1
_cell_volume   303.721
_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
  Rb  Rb0  1  0.872  0.872  0.872  1.0
  Rb  Rb1  1  0.128  0.128  0.128  1.0
  Rb  Rb2  1  0.283  0.283  0.283  1.0
  Rb  Rb3  1  0.717  0.717  0.717  1.0
  Li  Li4  1  0.404  0.404  0.404  1.0
  Li  Li5  1  0.596  0.596  0.596  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  F  F8  1  0.804  0.804  0.276  1.0
  F  F9  1  0.276  0.804  0.804  1.0
  F  F10  1  0.804  0.276  0.804  1.0
  F  F11  1  0.196  0.724  0.196  1.0
  F  F12  1  0.196  0.196  0.724  1.0
  F  F13  1  0.724  0.196  0.196  1.0
  F  F14  1  0.161  0.608  0.608  1.0
  F  F15  1  0.608  0.608  0.161  1.0
  F  F16  1  0.608  0.161  0.608  1.0
  F  F17  1  0.392  0.839  0.392  1.0
  F  F18  1  0.839  0.392  0.392  1.0
  F  F19  1  0.392  0.392  0.839  1.0
[/CIF]
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