The crystal structure described by LiZrSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to six equivalent Se(1) atoms to form LiSe6 octahedra that share corners with twelve equivalent Zr(1)Se6 octahedra, edges with six equivalent Li(1)Se6 octahedra, and faces with two equivalent Zr(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 47°. Zr(1) is bonded to six equivalent Se(1) atoms to form ZrSe6 octahedra that share corners with twelve equivalent Li(1)Se6 octahedra, edges with six equivalent Zr(1)Se6 octahedra, and faces with two equivalent Li(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 47°. Se(1) is bonded to three equivalent Li(1) and three equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing SeLi3Zr3 pentagonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiZrSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.743
_cell_length_b   3.743
_cell_length_c   6.641
_cell_angle_alpha   89.999
_cell_angle_beta   90.007
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   80.585
_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  1.000  1.000  0.500  1.0
  Zr  Zr1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.667  0.333  0.748  1.0
  Se  Se3  1  0.333  0.667  0.252  1.0
[/CIF]
.
The crystal structure described by LiZrSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to six equivalent Se(1) atoms to form LiSe6 octahedra that share corners with twelve equivalent Zr(1)Se6 octahedra, edges with six equivalent Li(1)Se6 octahedra, and faces with two equivalent Zr(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 47°. Zr(1) is bonded to six equivalent Se(1) atoms to form ZrSe6 octahedra that share corners with twelve equivalent Li(1)Se6 octahedra, edges with six equivalent Zr(1)Se6 octahedra, and faces with two equivalent Li(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 47°. Se(1) is bonded to three equivalent Li(1) and three equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing SeLi3Zr3 pentagonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiZrSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.743
_cell_length_b   3.743
_cell_length_c   6.641
_cell_angle_alpha   89.999
_cell_angle_beta   90.007
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   80.585
_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  1.000  1.000  0.500  1.0
  Zr  Zr1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.667  0.333  0.748  1.0
  Se  Se3  1  0.333  0.667  0.252  1.0
[/CIF]
.