The material structure described by LiHo3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to four equivalent Ho(2) and eight equivalent Ho(1) atoms to form LiHo12 cuboctahedra that share corners with four equivalent Li(1)Ho12 cuboctahedra, corners with eight equivalent Ho(2)Li4Ho8 cuboctahedra, edges with eight equivalent Li(1)Ho12 cuboctahedra, edges with sixteen equivalent Ho(1)Li4Ho8 cuboctahedra, faces with four equivalent Li(1)Ho12 cuboctahedra, faces with six equivalent Ho(2)Li4Ho8 cuboctahedra, and faces with eight equivalent Ho(1)Li4Ho8 cuboctahedra. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded to four equivalent Li(1), four equivalent Ho(1), and four equivalent Ho(2) atoms to form HoLi4Ho8 cuboctahedra that share corners with twelve equivalent Ho(1)Li4Ho8 cuboctahedra, edges with eight equivalent Li(1)Ho12 cuboctahedra, edges with eight equivalent Ho(1)Li4Ho8 cuboctahedra, edges with eight equivalent Ho(2)Li4Ho8 cuboctahedra, faces with four equivalent Li(1)Ho12 cuboctahedra, faces with four equivalent Ho(2)Li4Ho8 cuboctahedra, and faces with ten equivalent Ho(1)Li4Ho8 cuboctahedra. In the second Ho site, Ho(2) is bonded to four equivalent Li(1) and eight equivalent Ho(1) atoms to form distorted HoLi4Ho8 cuboctahedra that share corners with four equivalent Ho(2)Li4Ho8 cuboctahedra, corners with eight equivalent Li(1)Ho12 cuboctahedra, edges with eight equivalent Ho(2)Li4Ho8 cuboctahedra, edges with sixteen equivalent Ho(1)Li4Ho8 cuboctahedra, faces with four equivalent Ho(2)Li4Ho8 cuboctahedra, faces with six equivalent Li(1)Ho12 cuboctahedra, and faces with eight equivalent Ho(1)Li4Ho8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiHo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.096
_cell_length_b   6.096
_cell_length_c   6.096
_cell_angle_alpha   133.897
_cell_angle_beta   133.897
_cell_angle_gamma   67.249
_symmetry_Int_Tables_number   1
_cell_volume   115.711
_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  0.000  1.0
  Ho  Ho1  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
[/CIF]
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The material structure described by LiHo3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to four equivalent Ho(2) and eight equivalent Ho(1) atoms to form LiHo12 cuboctahedra that share corners with four equivalent Li(1)Ho12 cuboctahedra, corners with eight equivalent Ho(2)Li4Ho8 cuboctahedra, edges with eight equivalent Li(1)Ho12 cuboctahedra, edges with sixteen equivalent Ho(1)Li4Ho8 cuboctahedra, faces with four equivalent Li(1)Ho12 cuboctahedra, faces with six equivalent Ho(2)Li4Ho8 cuboctahedra, and faces with eight equivalent Ho(1)Li4Ho8 cuboctahedra. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded to four equivalent Li(1), four equivalent Ho(1), and four equivalent Ho(2) atoms to form HoLi4Ho8 cuboctahedra that share corners with twelve equivalent Ho(1)Li4Ho8 cuboctahedra, edges with eight equivalent Li(1)Ho12 cuboctahedra, edges with eight equivalent Ho(1)Li4Ho8 cuboctahedra, edges with eight equivalent Ho(2)Li4Ho8 cuboctahedra, faces with four equivalent Li(1)Ho12 cuboctahedra, faces with four equivalent Ho(2)Li4Ho8 cuboctahedra, and faces with ten equivalent Ho(1)Li4Ho8 cuboctahedra. In the second Ho site, Ho(2) is bonded to four equivalent Li(1) and eight equivalent Ho(1) atoms to form distorted HoLi4Ho8 cuboctahedra that share corners with four equivalent Ho(2)Li4Ho8 cuboctahedra, corners with eight equivalent Li(1)Ho12 cuboctahedra, edges with eight equivalent Ho(2)Li4Ho8 cuboctahedra, edges with sixteen equivalent Ho(1)Li4Ho8 cuboctahedra, faces with four equivalent Ho(2)Li4Ho8 cuboctahedra, faces with six equivalent Li(1)Ho12 cuboctahedra, and faces with eight equivalent Ho(1)Li4Ho8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiHo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.096
_cell_length_b   6.096
_cell_length_c   6.096
_cell_angle_alpha   133.897
_cell_angle_beta   133.897
_cell_angle_gamma   67.249
_symmetry_Int_Tables_number   1
_cell_volume   115.711
_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  0.000  1.0
  Ho  Ho1  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
[/CIF]
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