The crystal structure described by Li2FeP2S6 is Spinel-derived structured and crystallizes in the trigonal P312 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent S(1) atoms to form LiS6 octahedra that share corners with six equivalent Fe(1)S6 octahedra, corners with six equivalent P(1)PS3 tetrahedra, and faces with two equivalent Li(2)S6 octahedra. The corner-sharing octahedral tilt angles are 43°. In the second Li site, Li(2) is bonded to six equivalent S(1) atoms to form LiS6 octahedra that share corners with six equivalent P(1)PS3 tetrahedra, edges with three equivalent Fe(1)S6 octahedra, and faces with two equivalent Li(1)S6 octahedra. Fe(1) is bonded to six equivalent S(1) atoms to form FeS6 octahedra that share corners with six equivalent Li(1)S6 octahedra, corners with six equivalent P(1)PS3 tetrahedra, and edges with three equivalent Li(2)S6 octahedra. The corner-sharing octahedral tilt angles are 43°. P(1) is bonded to one P(1) and three equivalent S(1) atoms to form distorted PPS3 tetrahedra that share corners with three equivalent Li(1)S6 octahedra, corners with three equivalent Li(2)S6 octahedra, corners with three equivalent Fe(1)S6 octahedra, and corners with three equivalent S(1)Li2FeP trigonal pyramids. The corner-sharing octahedral tilt angles range from 65-80°. S(1) is bonded to one Li(1), one Li(2), one Fe(1), and one P(1) atom to form SLi2FeP trigonal pyramids that share  a cornercorner with one P(1)PS3 tetrahedra, corners with eleven equivalent S(1)Li2FeP trigonal pyramids, and edges with three equivalent S(1)Li2FeP trigonal pyramids. is represented by the CIF file [CIF]
data_Li2Fe(PS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.856
_cell_length_b   5.856
_cell_length_c   6.565
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   194.996
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.667  0.333  0.500  1.0
  P  P3  1  0.333  0.667  0.666  1.0
  P  P4  1  0.333  0.667  0.334  1.0
  S  S5  1  0.976  0.340  0.732  1.0
  S  S6  1  0.364  0.024  0.732  1.0
  S  S7  1  0.660  0.636  0.732  1.0
  S  S8  1  0.660  0.024  0.268  1.0
  S  S9  1  0.364  0.340  0.268  1.0
  S  S10  1  0.976  0.636  0.268  1.0
[/CIF]
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The crystal structure described by Li2FeP2S6 is Spinel-derived structured and crystallizes in the trigonal P312 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent S(1) atoms to form LiS6 octahedra that share corners with six equivalent Fe(1)S6 octahedra, corners with six equivalent P(1)PS3 tetrahedra, and faces with two equivalent Li(2)S6 octahedra. The corner-sharing octahedral tilt angles are 43°. In the second Li site, Li(2) is bonded to six equivalent S(1) atoms to form LiS6 octahedra that share corners with six equivalent P(1)PS3 tetrahedra, edges with three equivalent Fe(1)S6 octahedra, and faces with two equivalent Li(1)S6 octahedra. Fe(1) is bonded to six equivalent S(1) atoms to form FeS6 octahedra that share corners with six equivalent Li(1)S6 octahedra, corners with six equivalent P(1)PS3 tetrahedra, and edges with three equivalent Li(2)S6 octahedra. The corner-sharing octahedral tilt angles are 43°. P(1) is bonded to one P(1) and three equivalent S(1) atoms to form distorted PPS3 tetrahedra that share corners with three equivalent Li(1)S6 octahedra, corners with three equivalent Li(2)S6 octahedra, corners with three equivalent Fe(1)S6 octahedra, and corners with three equivalent S(1)Li2FeP trigonal pyramids. The corner-sharing octahedral tilt angles range from 65-80°. S(1) is bonded to one Li(1), one Li(2), one Fe(1), and one P(1) atom to form SLi2FeP trigonal pyramids that share  a cornercorner with one P(1)PS3 tetrahedra, corners with eleven equivalent S(1)Li2FeP trigonal pyramids, and edges with three equivalent S(1)Li2FeP trigonal pyramids. is represented by the CIF file [CIF]
data_Li2Fe(PS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.856
_cell_length_b   5.856
_cell_length_c   6.565
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   194.996
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.667  0.333  0.500  1.0
  P  P3  1  0.333  0.667  0.666  1.0
  P  P4  1  0.333  0.667  0.334  1.0
  S  S5  1  0.976  0.340  0.732  1.0
  S  S6  1  0.364  0.024  0.732  1.0
  S  S7  1  0.660  0.636  0.732  1.0
  S  S8  1  0.660  0.024  0.268  1.0
  S  S9  1  0.364  0.340  0.268  1.0
  S  S10  1  0.976  0.636  0.268  1.0
[/CIF]
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