The material structure described by LiZrS2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. Li(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted LiS6 pentagonal pyramids that share corners with nine equivalent Zr(1)S6 octahedra, edges with three equivalent Zr(1)S6 octahedra, edges with six equivalent Li(1)S6 pentagonal pyramids, and  a faceface with one Zr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-46°. Zr(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form ZrS6 octahedra that share corners with nine equivalent Li(1)S6 pentagonal pyramids, edges with six equivalent Zr(1)S6 octahedra, edges with three equivalent Li(1)S6 pentagonal pyramids, and  a faceface with one Li(1)S6 pentagonal pyramid. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Li(1) and three equivalent Zr(1) atoms to form a mixture of distorted face, corner, and edge-sharing SLi3Zr3 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 0-46°. In the second S site, S(2) is bonded to three equivalent Li(1) and three equivalent Zr(1) atoms to form a mixture of face, corner, and edge-sharing SLi3Zr3 octahedra. is represented by the CIF card [CIF]
data_LiZrS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.854
_cell_length_b   6.854
_cell_length_c   6.854
_cell_angle_alpha   30.338
_cell_angle_beta   30.338
_cell_angle_gamma   30.338
_symmetry_Int_Tables_number   1
_cell_volume   72.815
_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  0.167  0.167  0.167  1.0
  Zr  Zr1  1  0.998  0.998  0.998  1.0
  S  S2  1  0.411  0.411  0.411  1.0
  S  S3  1  0.584  0.584  0.584  1.0
[/CIF]
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The material structure described by LiZrS2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. Li(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted LiS6 pentagonal pyramids that share corners with nine equivalent Zr(1)S6 octahedra, edges with three equivalent Zr(1)S6 octahedra, edges with six equivalent Li(1)S6 pentagonal pyramids, and  a faceface with one Zr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-46°. Zr(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form ZrS6 octahedra that share corners with nine equivalent Li(1)S6 pentagonal pyramids, edges with six equivalent Zr(1)S6 octahedra, edges with three equivalent Li(1)S6 pentagonal pyramids, and  a faceface with one Li(1)S6 pentagonal pyramid. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Li(1) and three equivalent Zr(1) atoms to form a mixture of distorted face, corner, and edge-sharing SLi3Zr3 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 0-46°. In the second S site, S(2) is bonded to three equivalent Li(1) and three equivalent Zr(1) atoms to form a mixture of face, corner, and edge-sharing SLi3Zr3 octahedra. is represented by the CIF card [CIF]
data_LiZrS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.854
_cell_length_b   6.854
_cell_length_c   6.854
_cell_angle_alpha   30.338
_cell_angle_beta   30.338
_cell_angle_gamma   30.338
_symmetry_Int_Tables_number   1
_cell_volume   72.815
_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  0.167  0.167  0.167  1.0
  Zr  Zr1  1  0.998  0.998  0.998  1.0
  S  S2  1  0.411  0.411  0.411  1.0
  S  S3  1  0.584  0.584  0.584  1.0
[/CIF]
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