The compound described by LiHo2Cu(SiO3)4 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. Ho(1) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(6) atoms to form distorted HoO6 pentagonal pyramids that share corners with three equivalent Si(1)O4 tetrahedra, corners with three equivalent Si(2)O4 tetrahedra, and edges with two equivalent Ho(1)O6 pentagonal pyramids. Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form SiO4 tetrahedra that share corners with three equivalent Ho(1)O6 pentagonal pyramids and corners with two equivalent Si(2)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share corners with three equivalent Ho(1)O6 pentagonal pyramids and corners with two equivalent Si(1)O4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ho(1), one Cu(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Si(1), and one Si(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ho(1) and one Si(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ho(1), one Cu(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Ho(1) and one Si(2) atom. is represented by the CIF file [CIF]
data_LiHo2Cu(SiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.009
_cell_length_b   7.180
_cell_length_c   7.964
_cell_angle_alpha   63.736
_cell_angle_beta   85.354
_cell_angle_gamma   76.869
_symmetry_Int_Tables_number   1
_cell_volume   250.097
_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  0.500  0.000  0.000  1.0
  Ho  Ho1  1  0.012  0.785  0.428  1.0
  Ho  Ho2  1  0.988  0.215  0.572  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  Si  Si4  1  0.581  0.596  0.213  1.0
  Si  Si5  1  0.419  0.404  0.787  1.0
  Si  Si6  1  0.427  0.187  0.221  1.0
  Si  Si7  1  0.573  0.813  0.779  1.0
  O  O8  1  0.304  0.772  0.204  1.0
  O  O9  1  0.696  0.228  0.796  1.0
  O  O10  1  0.296  0.308  0.003  1.0
  O  O11  1  0.704  0.692  0.997  1.0
  O  O12  1  0.189  0.444  0.635  1.0
  O  O13  1  0.811  0.556  0.365  1.0
  O  O14  1  0.306  0.988  0.786  1.0
  O  O15  1  0.694  0.012  0.214  1.0
  O  O16  1  0.518  0.359  0.276  1.0
  O  O17  1  0.482  0.641  0.724  1.0
  O  O18  1  0.197  0.085  0.368  1.0
  O  O19  1  0.803  0.915  0.632  1.0
[/CIF]
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The compound described by LiHo2Cu(SiO3)4 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. Ho(1) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(6) atoms to form distorted HoO6 pentagonal pyramids that share corners with three equivalent Si(1)O4 tetrahedra, corners with three equivalent Si(2)O4 tetrahedra, and edges with two equivalent Ho(1)O6 pentagonal pyramids. Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form SiO4 tetrahedra that share corners with three equivalent Ho(1)O6 pentagonal pyramids and corners with two equivalent Si(2)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share corners with three equivalent Ho(1)O6 pentagonal pyramids and corners with two equivalent Si(1)O4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ho(1), one Cu(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Si(1), and one Si(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ho(1) and one Si(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ho(1), one Cu(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Ho(1) and one Si(2) atom. is represented by the CIF file [CIF]
data_LiHo2Cu(SiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.009
_cell_length_b   7.180
_cell_length_c   7.964
_cell_angle_alpha   63.736
_cell_angle_beta   85.354
_cell_angle_gamma   76.869
_symmetry_Int_Tables_number   1
_cell_volume   250.097
_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  0.500  0.000  0.000  1.0
  Ho  Ho1  1  0.012  0.785  0.428  1.0
  Ho  Ho2  1  0.988  0.215  0.572  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  Si  Si4  1  0.581  0.596  0.213  1.0
  Si  Si5  1  0.419  0.404  0.787  1.0
  Si  Si6  1  0.427  0.187  0.221  1.0
  Si  Si7  1  0.573  0.813  0.779  1.0
  O  O8  1  0.304  0.772  0.204  1.0
  O  O9  1  0.696  0.228  0.796  1.0
  O  O10  1  0.296  0.308  0.003  1.0
  O  O11  1  0.704  0.692  0.997  1.0
  O  O12  1  0.189  0.444  0.635  1.0
  O  O13  1  0.811  0.556  0.365  1.0
  O  O14  1  0.306  0.988  0.786  1.0
  O  O15  1  0.694  0.012  0.214  1.0
  O  O16  1  0.518  0.359  0.276  1.0
  O  O17  1  0.482  0.641  0.724  1.0
  O  O18  1  0.197  0.085  0.368  1.0
  O  O19  1  0.803  0.915  0.632  1.0
[/CIF]
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