The material described by LiCuFeS2 crystallizes in the trigonal P3m1 space group. Li(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form LiS6 octahedra that share corners with six equivalent Fe(1)S4 tetrahedra, corners with six equivalent Cu(1)S4 tetrahedra, edges with six equivalent Li(1)S6 octahedra, edges with three equivalent Fe(1)S4 tetrahedra, and edges with three equivalent Cu(1)S4 tetrahedra. Fe(1) is bonded to one S(1) and three equivalent S(2) atoms to form FeS4 tetrahedra that share corners with six equivalent Li(1)S6 octahedra, corners with six equivalent Fe(1)S4 tetrahedra, edges with three equivalent Li(1)S6 octahedra, and edges with three equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 15-56°. Cu(1) is bonded to one S(2) and three equivalent S(1) atoms to form distorted CuS4 tetrahedra that share corners with six equivalent Li(1)S6 octahedra, corners with six equivalent Cu(1)S4 tetrahedra, edges with three equivalent Li(1)S6 octahedra, and edges with three equivalent Fe(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-54°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Li(1), one Fe(1), and three equivalent Cu(1) atoms to form distorted SLi3FeCu3 pentagonal bipyramids that share corners with three equivalent S(2)Li3Fe3Cu pentagonal bipyramids, edges with six equivalent S(2)Li3Fe3Cu pentagonal bipyramids, and edges with six equivalent S(1)Li3FeCu3 pentagonal bipyramids. In the second S site, S(2) is bonded to three equivalent Li(1), three equivalent Fe(1), and one Cu(1) atom to form distorted SLi3Fe3Cu pentagonal bipyramids that share corners with three equivalent S(1)Li3FeCu3 pentagonal bipyramids, edges with six equivalent S(2)Li3Fe3Cu pentagonal bipyramids, and edges with six equivalent S(1)Li3FeCu3 pentagonal bipyramids. is represented by the CIF file [CIF]
data_LiFeCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.807
_cell_length_b   3.807
_cell_length_c   6.258
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   78.566
_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
  Li  Li0  1  0.333  0.667  0.012  1.0
  Fe  Fe1  1  0.667  0.333  0.622  1.0
  Cu  Cu2  1  0.000  0.000  0.363  1.0
  S  S3  1  0.667  0.333  0.247  1.0
  S  S4  1  0.000  0.000  0.755  1.0
[/CIF]
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The material described by LiCuFeS2 crystallizes in the trigonal P3m1 space group. Li(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form LiS6 octahedra that share corners with six equivalent Fe(1)S4 tetrahedra, corners with six equivalent Cu(1)S4 tetrahedra, edges with six equivalent Li(1)S6 octahedra, edges with three equivalent Fe(1)S4 tetrahedra, and edges with three equivalent Cu(1)S4 tetrahedra. Fe(1) is bonded to one S(1) and three equivalent S(2) atoms to form FeS4 tetrahedra that share corners with six equivalent Li(1)S6 octahedra, corners with six equivalent Fe(1)S4 tetrahedra, edges with three equivalent Li(1)S6 octahedra, and edges with three equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 15-56°. Cu(1) is bonded to one S(2) and three equivalent S(1) atoms to form distorted CuS4 tetrahedra that share corners with six equivalent Li(1)S6 octahedra, corners with six equivalent Cu(1)S4 tetrahedra, edges with three equivalent Li(1)S6 octahedra, and edges with three equivalent Fe(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-54°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Li(1), one Fe(1), and three equivalent Cu(1) atoms to form distorted SLi3FeCu3 pentagonal bipyramids that share corners with three equivalent S(2)Li3Fe3Cu pentagonal bipyramids, edges with six equivalent S(2)Li3Fe3Cu pentagonal bipyramids, and edges with six equivalent S(1)Li3FeCu3 pentagonal bipyramids. In the second S site, S(2) is bonded to three equivalent Li(1), three equivalent Fe(1), and one Cu(1) atom to form distorted SLi3Fe3Cu pentagonal bipyramids that share corners with three equivalent S(1)Li3FeCu3 pentagonal bipyramids, edges with six equivalent S(2)Li3Fe3Cu pentagonal bipyramids, and edges with six equivalent S(1)Li3FeCu3 pentagonal bipyramids. is represented by the CIF file [CIF]
data_LiFeCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.807
_cell_length_b   3.807
_cell_length_c   6.258
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   78.566
_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
  Li  Li0  1  0.333  0.667  0.012  1.0
  Fe  Fe1  1  0.667  0.333  0.622  1.0
  Cu  Cu2  1  0.000  0.000  0.363  1.0
  S  S3  1  0.667  0.333  0.247  1.0
  S  S4  1  0.000  0.000  0.755  1.0
[/CIF]
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