The material structure described by LiHoSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Li(1) is bonded to six Se(1,1) atoms to form LiSe6 octahedra that share corners with two equivalent Ho(1)Se6 octahedra, corners with four equivalent Li(1)Se6 octahedra, edges with four equivalent Li(1)Se6 octahedra, and edges with eight equivalent Ho(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Ho(1) is bonded to six equivalent Se(1) atoms to form HoSe6 octahedra that share corners with two equivalent Li(1)Se6 octahedra, corners with four equivalent Ho(1)Se6 octahedra, edges with four equivalent Ho(1)Se6 octahedra, and edges with eight equivalent Li(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Li(1) and three equivalent Ho(1) atoms to form a mixture of corner and edge-sharing SeLi3Ho3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Se site, Se(1) is bonded to three equivalent Li(1) and three equivalent Ho(1) atoms to form a mixture of corner and edge-sharing SeLi3Ho3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF file [CIF]
data_LiHoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.997
_cell_length_b   6.997
_cell_length_c   6.997
_cell_angle_alpha   132.459
_cell_angle_beta   132.459
_cell_angle_gamma   69.505
_symmetry_Int_Tables_number   1
_cell_volume   182.945
_cell_formula_units_Z   2
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  0.750  0.250  0.500  1.0
  Ho  Ho2  1  0.250  0.750  0.500  1.0
  Ho  Ho3  1  0.500  0.500  0.000  1.0
  Se  Se4  1  0.746  0.746  0.000  1.0
  Se  Se5  1  0.254  0.254  0.000  1.0
  Se  Se6  1  0.004  0.504  0.500  1.0
  Se  Se7  1  0.496  0.996  0.500  1.0
[/CIF]
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The material structure described by LiHoSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Li(1) is bonded to six Se(1,1) atoms to form LiSe6 octahedra that share corners with two equivalent Ho(1)Se6 octahedra, corners with four equivalent Li(1)Se6 octahedra, edges with four equivalent Li(1)Se6 octahedra, and edges with eight equivalent Ho(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Ho(1) is bonded to six equivalent Se(1) atoms to form HoSe6 octahedra that share corners with two equivalent Li(1)Se6 octahedra, corners with four equivalent Ho(1)Se6 octahedra, edges with four equivalent Ho(1)Se6 octahedra, and edges with eight equivalent Li(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Li(1) and three equivalent Ho(1) atoms to form a mixture of corner and edge-sharing SeLi3Ho3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Se site, Se(1) is bonded to three equivalent Li(1) and three equivalent Ho(1) atoms to form a mixture of corner and edge-sharing SeLi3Ho3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF file [CIF]
data_LiHoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.997
_cell_length_b   6.997
_cell_length_c   6.997
_cell_angle_alpha   132.459
_cell_angle_beta   132.459
_cell_angle_gamma   69.505
_symmetry_Int_Tables_number   1
_cell_volume   182.945
_cell_formula_units_Z   2
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  0.750  0.250  0.500  1.0
  Ho  Ho2  1  0.250  0.750  0.500  1.0
  Ho  Ho3  1  0.500  0.500  0.000  1.0
  Se  Se4  1  0.746  0.746  0.000  1.0
  Se  Se5  1  0.254  0.254  0.000  1.0
  Se  Se6  1  0.004  0.504  0.500  1.0
  Se  Se7  1  0.496  0.996  0.500  1.0
[/CIF]
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