The material described by LiHo2O3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ho(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Ho(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. Ho(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form HoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Ho(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with nine equivalent Ho(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Ho(1) atoms to form OLi3Ho3 octahedra that share corners with three equivalent O(2)Ho6 octahedra, corners with three equivalent O(1)Li3Ho3 octahedra, edges with three equivalent O(2)Ho6 octahedra, and edges with nine equivalent O(1)Li3Ho3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to six equivalent Ho(1) atoms to form OHo6 octahedra that share corners with six equivalent O(1)Li3Ho3 octahedra, edges with six equivalent O(2)Ho6 octahedra, and edges with six equivalent O(1)Li3Ho3 octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiHo2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.346
_cell_length_b   3.346
_cell_length_c   7.869
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   76.286
_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  0.500  1.0
  Ho  Ho1  1  0.667  0.333  0.820  1.0
  Ho  Ho2  1  0.333  0.667  0.180  1.0
  O  O3  1  0.667  0.333  0.333  1.0
  O  O4  1  0.333  0.667  0.667  1.0
  O  O5  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by LiHo2O3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ho(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Ho(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. Ho(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form HoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Ho(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with nine equivalent Ho(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Ho(1) atoms to form OLi3Ho3 octahedra that share corners with three equivalent O(2)Ho6 octahedra, corners with three equivalent O(1)Li3Ho3 octahedra, edges with three equivalent O(2)Ho6 octahedra, and edges with nine equivalent O(1)Li3Ho3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to six equivalent Ho(1) atoms to form OHo6 octahedra that share corners with six equivalent O(1)Li3Ho3 octahedra, edges with six equivalent O(2)Ho6 octahedra, and edges with six equivalent O(1)Li3Ho3 octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiHo2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.346
_cell_length_b   3.346
_cell_length_c   7.869
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   76.286
_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  0.500  1.0
  Ho  Ho1  1  0.667  0.333  0.820  1.0
  Ho  Ho2  1  0.333  0.667  0.180  1.0
  O  O3  1  0.667  0.333  0.333  1.0
  O  O4  1  0.333  0.667  0.667  1.0
  O  O5  1  0.000  0.000  0.000  1.0
[/CIF]
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