The material structure described by LiHo2Ta2O8 crystallizes in the monoclinic C2 space group. Li(1) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form distorted LiO4 tetrahedra that share edges with two equivalent Ta(2)O6 octahedra. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ho site, Ho(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Ta site, Ta(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted TaO6 octahedra that share edges with two equivalent Li(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ho(1), one Ho(2), one Ta(1), and one Ta(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Ho(1), one Ho(2), one Ta(1), and one Ta(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ho(1), one Ho(2), and one Ta(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Ho(1), one Ho(2), and one Ta(2) atom. is represented by the CIF file [CIF]
data_LiHo2Ta2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.170
_cell_length_b   5.451
_cell_length_c   6.581
_cell_angle_alpha   110.559
_cell_angle_beta   109.059
_cell_angle_gamma   99.224
_symmetry_Int_Tables_number   1
_cell_volume   155.996
_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  0.621  0.871  0.742  1.0
  Ho  Ho1  1  0.375  0.625  0.250  1.0
  Ho  Ho2  1  0.614  0.364  0.728  1.0
  Ta  Ta3  1  0.856  0.106  0.212  1.0
  Ta  Ta4  1  0.165  0.915  0.831  1.0
  O  O5  1  0.026  0.794  0.063  1.0
  O  O6  1  0.537  0.269  0.063  1.0
  O  O7  1  0.966  0.201  0.932  1.0
  O  O8  1  0.466  0.730  0.932  1.0
  O  O9  1  0.229  0.359  0.425  1.0
  O  O10  1  0.695  0.065  0.425  1.0
  O  O11  1  0.793  0.655  0.589  1.0
  O  O12  1  0.295  0.934  0.589  1.0
[/CIF]
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The material structure described by LiHo2Ta2O8 crystallizes in the monoclinic C2 space group. Li(1) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form distorted LiO4 tetrahedra that share edges with two equivalent Ta(2)O6 octahedra. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ho site, Ho(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Ta site, Ta(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted TaO6 octahedra that share edges with two equivalent Li(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ho(1), one Ho(2), one Ta(1), and one Ta(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Ho(1), one Ho(2), one Ta(1), and one Ta(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ho(1), one Ho(2), and one Ta(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Ho(1), one Ho(2), and one Ta(2) atom. is represented by the CIF file [CIF]
data_LiHo2Ta2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.170
_cell_length_b   5.451
_cell_length_c   6.581
_cell_angle_alpha   110.559
_cell_angle_beta   109.059
_cell_angle_gamma   99.224
_symmetry_Int_Tables_number   1
_cell_volume   155.996
_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  0.621  0.871  0.742  1.0
  Ho  Ho1  1  0.375  0.625  0.250  1.0
  Ho  Ho2  1  0.614  0.364  0.728  1.0
  Ta  Ta3  1  0.856  0.106  0.212  1.0
  Ta  Ta4  1  0.165  0.915  0.831  1.0
  O  O5  1  0.026  0.794  0.063  1.0
  O  O6  1  0.537  0.269  0.063  1.0
  O  O7  1  0.966  0.201  0.932  1.0
  O  O8  1  0.466  0.730  0.932  1.0
  O  O9  1  0.229  0.359  0.425  1.0
  O  O10  1  0.695  0.065  0.425  1.0
  O  O11  1  0.793  0.655  0.589  1.0
  O  O12  1  0.295  0.934  0.589  1.0
[/CIF]
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