The material structure described by Na2LiNF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Na(1) is bonded to twelve equivalent F(1) atoms to form NaF12 cuboctahedra that share corners with twelve equivalent Na(1)F12 cuboctahedra, faces with six equivalent Na(1)F12 cuboctahedra, faces with four equivalent Li(1)F6 octahedra, and faces with four equivalent N(1)F6 octahedra. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent N(1)F6 octahedra and faces with eight equivalent Na(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. N(1) is bonded to six equivalent F(1) atoms to form NF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and faces with eight equivalent Na(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to four equivalent Na(1), one Li(1), and one N(1) atom to form a mixture of distorted face, corner, and edge-sharing FNa4LiN octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF card [CIF]
data_Na2LiNF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.366
_cell_length_b   5.366
_cell_length_c   5.366
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   109.257
_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
  Na  Na0  1  0.250  0.250  0.250  1.0
  Na  Na1  1  0.750  0.750  0.750  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  N  N3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.239  0.761  0.761  1.0
  F  F5  1  0.239  0.761  0.239  1.0
  F  F6  1  0.761  0.239  0.761  1.0
  F  F7  1  0.761  0.761  0.239  1.0
  F  F8  1  0.239  0.239  0.761  1.0
  F  F9  1  0.761  0.239  0.239  1.0
[/CIF]
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The material structure described by Na2LiNF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Na(1) is bonded to twelve equivalent F(1) atoms to form NaF12 cuboctahedra that share corners with twelve equivalent Na(1)F12 cuboctahedra, faces with six equivalent Na(1)F12 cuboctahedra, faces with four equivalent Li(1)F6 octahedra, and faces with four equivalent N(1)F6 octahedra. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent N(1)F6 octahedra and faces with eight equivalent Na(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. N(1) is bonded to six equivalent F(1) atoms to form NF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and faces with eight equivalent Na(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to four equivalent Na(1), one Li(1), and one N(1) atom to form a mixture of distorted face, corner, and edge-sharing FNa4LiN octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF card [CIF]
data_Na2LiNF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.366
_cell_length_b   5.366
_cell_length_c   5.366
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   109.257
_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
  Na  Na0  1  0.250  0.250  0.250  1.0
  Na  Na1  1  0.750  0.750  0.750  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  N  N3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.239  0.761  0.761  1.0
  F  F5  1  0.239  0.761  0.239  1.0
  F  F6  1  0.761  0.239  0.761  1.0
  F  F7  1  0.761  0.761  0.239  1.0
  F  F8  1  0.239  0.239  0.761  1.0
  F  F9  1  0.761  0.239  0.239  1.0
[/CIF]
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