The material described by LiHo2Cu(SiO3)4 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Cu(1), one O(2), one O(3), one O(4), and one O(8) atom. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(5), one O(6), and one O(8) atom. In the second Ho site, Ho(2) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(2), one O(5), one O(6), and one O(7) atom. Cu(1) is bonded in a 5-coordinate geometry to one Li(1), one O(1), one O(2), one O(7), and one O(8) atom. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(4), one O(6), and one O(9) atom to form corner-sharing SiO4 tetrahedra. In the second Si site, Si(2) is bonded to one O(10), one O(2), one O(3), and one O(5) atom to form corner-sharing SiO4 tetrahedra. In the third Si site, Si(3) is bonded to one O(11), one O(3), one O(8), and one O(9) atom to form corner-sharing SiO4 tetrahedra. In the fourth Si site, Si(4) is bonded to one O(10), one O(12), one O(4), and one O(7) atom to form corner-sharing SiO4 tetrahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ho(1), one Cu(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Ho(2), one Cu(1), and one Si(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Si(2), and one Si(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Si(1), and one Si(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ho(1), one Ho(2), and one Si(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ho(1), one Ho(2), and one Si(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ho(2), one Cu(1), and one Si(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Ho(1), one Cu(1), and one Si(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Ho(1), one Si(2), and one Si(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ho(1), one Ho(2), and one Si(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Ho(1), one Ho(2), and one Si(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiHo2Cu(SiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.022
_cell_length_b   7.124
_cell_length_c   7.781
_cell_angle_alpha   65.106
_cell_angle_beta   85.497
_cell_angle_gamma   77.232
_symmetry_Int_Tables_number   1
_cell_volume   246.252
_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  0.894  0.327  0.007  1.0
  Ho  Ho1  1  0.013  0.785  0.433  1.0
  Ho  Ho2  1  0.978  0.220  0.573  1.0
  Cu  Cu3  1  0.011  0.950  0.006  1.0
  Si  Si4  1  0.578  0.594  0.216  1.0
  Si  Si5  1  0.414  0.416  0.783  1.0
  Si  Si6  1  0.435  0.183  0.217  1.0
  Si  Si7  1  0.550  0.823  0.782  1.0
  O  O8  1  0.301  0.757  0.217  1.0
  O  O9  1  0.718  0.276  0.799  1.0
  O  O10  1  0.285  0.333  0.002  1.0
  O  O11  1  0.692  0.654  0.995  1.0
  O  O12  1  0.192  0.439  0.632  1.0
  O  O13  1  0.814  0.563  0.362  1.0
  O  O14  1  0.288  0.995  0.794  1.0
  O  O15  1  0.717  0.029  0.199  1.0
  O  O16  1  0.534  0.347  0.288  1.0
  O  O17  1  0.437  0.669  0.704  1.0
  O  O18  1  0.196  0.089  0.361  1.0
  O  O19  1  0.787  0.922  0.639  1.0
[/CIF]
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The material described by LiHo2Cu(SiO3)4 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Cu(1), one O(2), one O(3), one O(4), and one O(8) atom. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(5), one O(6), and one O(8) atom. In the second Ho site, Ho(2) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(2), one O(5), one O(6), and one O(7) atom. Cu(1) is bonded in a 5-coordinate geometry to one Li(1), one O(1), one O(2), one O(7), and one O(8) atom. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(4), one O(6), and one O(9) atom to form corner-sharing SiO4 tetrahedra. In the second Si site, Si(2) is bonded to one O(10), one O(2), one O(3), and one O(5) atom to form corner-sharing SiO4 tetrahedra. In the third Si site, Si(3) is bonded to one O(11), one O(3), one O(8), and one O(9) atom to form corner-sharing SiO4 tetrahedra. In the fourth Si site, Si(4) is bonded to one O(10), one O(12), one O(4), and one O(7) atom to form corner-sharing SiO4 tetrahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ho(1), one Cu(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Ho(2), one Cu(1), and one Si(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Si(2), and one Si(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Si(1), and one Si(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ho(1), one Ho(2), and one Si(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ho(1), one Ho(2), and one Si(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ho(2), one Cu(1), and one Si(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Ho(1), one Cu(1), and one Si(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Ho(1), one Si(2), and one Si(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ho(1), one Ho(2), and one Si(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Ho(1), one Ho(2), and one Si(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiHo2Cu(SiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.022
_cell_length_b   7.124
_cell_length_c   7.781
_cell_angle_alpha   65.106
_cell_angle_beta   85.497
_cell_angle_gamma   77.232
_symmetry_Int_Tables_number   1
_cell_volume   246.252
_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  0.894  0.327  0.007  1.0
  Ho  Ho1  1  0.013  0.785  0.433  1.0
  Ho  Ho2  1  0.978  0.220  0.573  1.0
  Cu  Cu3  1  0.011  0.950  0.006  1.0
  Si  Si4  1  0.578  0.594  0.216  1.0
  Si  Si5  1  0.414  0.416  0.783  1.0
  Si  Si6  1  0.435  0.183  0.217  1.0
  Si  Si7  1  0.550  0.823  0.782  1.0
  O  O8  1  0.301  0.757  0.217  1.0
  O  O9  1  0.718  0.276  0.799  1.0
  O  O10  1  0.285  0.333  0.002  1.0
  O  O11  1  0.692  0.654  0.995  1.0
  O  O12  1  0.192  0.439  0.632  1.0
  O  O13  1  0.814  0.563  0.362  1.0
  O  O14  1  0.288  0.995  0.794  1.0
  O  O15  1  0.717  0.029  0.199  1.0
  O  O16  1  0.534  0.347  0.288  1.0
  O  O17  1  0.437  0.669  0.704  1.0
  O  O18  1  0.196  0.089  0.361  1.0
  O  O19  1  0.787  0.922  0.639  1.0
[/CIF]
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