The crystal structure described by LiZr2S4 crystallizes in the monoclinic P2/m space group. Li(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form LiS6 octahedra that share corners with six equivalent Zr(1)S6 octahedra, edges with two equivalent Li(1)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent Zr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form ZrS6 octahedra that share corners with six equivalent Li(1)S6 octahedra, edges with two equivalent Li(1)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent Zr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Zr site, Zr(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form ZrS6 octahedra that share edges with two equivalent Zr(2)S6 octahedra, edges with four equivalent Li(1)S6 octahedra, and edges with four equivalent Zr(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(1), one Zr(2), and two equivalent Zr(1) atoms to form a mixture of edge and corner-sharing SLi2Zr3 square pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Zr(1), and two equivalent Zr(2) atoms. is represented by the CIF card [CIF]
data_Li(ZrS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.643
_cell_length_b   6.287
_cell_length_c   6.529
_cell_angle_alpha   71.552
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   141.831
_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  0.500  0.500  1.0
  Zr  Zr1  1  0.000  0.000  0.000  1.0
  Zr  Zr2  1  0.500  0.500  0.000  1.0
  S  S3  1  0.500  0.752  0.246  1.0
  S  S4  1  0.000  0.254  0.242  1.0
  S  S5  1  0.500  0.248  0.754  1.0
  S  S6  1  0.000  0.746  0.758  1.0
[/CIF]
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The crystal structure described by LiZr2S4 crystallizes in the monoclinic P2/m space group. Li(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form LiS6 octahedra that share corners with six equivalent Zr(1)S6 octahedra, edges with two equivalent Li(1)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent Zr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form ZrS6 octahedra that share corners with six equivalent Li(1)S6 octahedra, edges with two equivalent Li(1)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent Zr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Zr site, Zr(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form ZrS6 octahedra that share edges with two equivalent Zr(2)S6 octahedra, edges with four equivalent Li(1)S6 octahedra, and edges with four equivalent Zr(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(1), one Zr(2), and two equivalent Zr(1) atoms to form a mixture of edge and corner-sharing SLi2Zr3 square pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Zr(1), and two equivalent Zr(2) atoms. is represented by the CIF card [CIF]
data_Li(ZrS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.643
_cell_length_b   6.287
_cell_length_c   6.529
_cell_angle_alpha   71.552
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   141.831
_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  0.500  0.500  1.0
  Zr  Zr1  1  0.000  0.000  0.000  1.0
  Zr  Zr2  1  0.500  0.500  0.000  1.0
  S  S3  1  0.500  0.752  0.246  1.0
  S  S4  1  0.000  0.254  0.242  1.0
  S  S5  1  0.500  0.248  0.754  1.0
  S  S6  1  0.000  0.746  0.758  1.0
[/CIF]
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