The crystal structure described by LiHoP4O12 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. Ho(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form corner-sharing PO4 tetrahedra. There are six inequivalent O sites. In the first O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Ho(1), and one P(1) atom. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Ho(1), and one P(2) atom. In the fifth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ho(1) and one P(1) atom. In the sixth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ho(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiHo(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.941
_cell_length_b   8.941
_cell_length_c   9.652
_cell_angle_alpha   57.379
_cell_angle_beta   57.379
_cell_angle_gamma   46.910
_symmetry_Int_Tables_number   1
_cell_volume   455.938
_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  0.294  0.706  0.250  1.0
  Li  Li1  1  0.706  0.294  0.750  1.0
  Ho  Ho2  1  0.797  0.203  0.250  1.0
  Ho  Ho3  1  0.203  0.797  0.750  1.0
  P  P4  1  0.688  0.586  0.384  1.0
  P  P5  1  0.705  0.004  0.694  1.0
  P  P6  1  0.996  0.295  0.806  1.0
  P  P7  1  0.004  0.705  0.194  1.0
  P  P8  1  0.586  0.688  0.884  1.0
  P  P9  1  0.312  0.414  0.616  1.0
  P  P10  1  0.414  0.312  0.116  1.0
  P  P11  1  0.295  0.996  0.306  1.0
  O  O12  1  0.529  0.783  0.266  1.0
  O  O13  1  0.437  0.431  0.928  1.0
  O  O14  1  0.011  0.847  0.226  1.0
  O  O15  1  0.783  0.529  0.766  1.0
  O  O16  1  0.824  0.399  0.316  1.0
  O  O17  1  0.243  0.009  0.477  1.0
  O  O18  1  0.991  0.757  0.023  1.0
  O  O19  1  0.399  0.824  0.816  1.0
  O  O20  1  0.601  0.176  0.184  1.0
  O  O21  1  0.989  0.153  0.774  1.0
  O  O22  1  0.824  0.667  0.349  1.0
  O  O23  1  0.217  0.471  0.234  1.0
  O  O24  1  0.569  0.563  0.572  1.0
  O  O25  1  0.153  0.989  0.274  1.0
  O  O26  1  0.009  0.243  0.977  1.0
  O  O27  1  0.176  0.601  0.684  1.0
  O  O28  1  0.563  0.569  0.072  1.0
  O  O29  1  0.176  0.333  0.651  1.0
  O  O30  1  0.847  0.011  0.726  1.0
  O  O31  1  0.333  0.176  0.151  1.0
  O  O32  1  0.667  0.824  0.849  1.0
  O  O33  1  0.431  0.437  0.428  1.0
  O  O34  1  0.757  0.991  0.523  1.0
  O  O35  1  0.471  0.217  0.734  1.0
[/CIF]
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The crystal structure described by LiHoP4O12 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. Ho(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form corner-sharing PO4 tetrahedra. There are six inequivalent O sites. In the first O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Ho(1), and one P(1) atom. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Ho(1), and one P(2) atom. In the fifth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ho(1) and one P(1) atom. In the sixth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ho(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiHo(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.941
_cell_length_b   8.941
_cell_length_c   9.652
_cell_angle_alpha   57.379
_cell_angle_beta   57.379
_cell_angle_gamma   46.910
_symmetry_Int_Tables_number   1
_cell_volume   455.938
_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  0.294  0.706  0.250  1.0
  Li  Li1  1  0.706  0.294  0.750  1.0
  Ho  Ho2  1  0.797  0.203  0.250  1.0
  Ho  Ho3  1  0.203  0.797  0.750  1.0
  P  P4  1  0.688  0.586  0.384  1.0
  P  P5  1  0.705  0.004  0.694  1.0
  P  P6  1  0.996  0.295  0.806  1.0
  P  P7  1  0.004  0.705  0.194  1.0
  P  P8  1  0.586  0.688  0.884  1.0
  P  P9  1  0.312  0.414  0.616  1.0
  P  P10  1  0.414  0.312  0.116  1.0
  P  P11  1  0.295  0.996  0.306  1.0
  O  O12  1  0.529  0.783  0.266  1.0
  O  O13  1  0.437  0.431  0.928  1.0
  O  O14  1  0.011  0.847  0.226  1.0
  O  O15  1  0.783  0.529  0.766  1.0
  O  O16  1  0.824  0.399  0.316  1.0
  O  O17  1  0.243  0.009  0.477  1.0
  O  O18  1  0.991  0.757  0.023  1.0
  O  O19  1  0.399  0.824  0.816  1.0
  O  O20  1  0.601  0.176  0.184  1.0
  O  O21  1  0.989  0.153  0.774  1.0
  O  O22  1  0.824  0.667  0.349  1.0
  O  O23  1  0.217  0.471  0.234  1.0
  O  O24  1  0.569  0.563  0.572  1.0
  O  O25  1  0.153  0.989  0.274  1.0
  O  O26  1  0.009  0.243  0.977  1.0
  O  O27  1  0.176  0.601  0.684  1.0
  O  O28  1  0.563  0.569  0.072  1.0
  O  O29  1  0.176  0.333  0.651  1.0
  O  O30  1  0.847  0.011  0.726  1.0
  O  O31  1  0.333  0.176  0.151  1.0
  O  O32  1  0.667  0.824  0.849  1.0
  O  O33  1  0.431  0.437  0.428  1.0
  O  O34  1  0.757  0.991  0.523  1.0
  O  O35  1  0.471  0.217  0.734  1.0
[/CIF]
.