The crystal structure described by HoTiO3Cl crystallizes in the monoclinic C2/m space group. Ho(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), two equivalent O(1), and four equivalent Cl(1) atoms. Ti(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to two equivalent Ho(1) and one Ti(1) atom. In the second O site, O(2) is bonded to one Ho(1) and three equivalent Ti(1) atoms to form distorted OHoTi3 trigonal pyramids that share corners with four equivalent Cl(1)Ho4 tetrahedra, corners with two equivalent O(2)HoTi3 trigonal pyramids, and edges with two equivalent O(2)HoTi3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ho(1) and two equivalent Ti(1) atoms. Cl(1) is bonded to four equivalent Ho(1) atoms to form distorted ClHo4 tetrahedra that share corners with six equivalent Cl(1)Ho4 tetrahedra, corners with four equivalent O(2)HoTi3 trigonal pyramids, and edges with three equivalent Cl(1)Ho4 tetrahedra. is represented by the CIF card [CIF]
data_HoTiClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.286
_cell_length_b   5.286
_cell_length_c   9.904
_cell_angle_alpha   74.347
_cell_angle_beta   74.347
_cell_angle_gamma   43.388
_symmetry_Int_Tables_number   1
_cell_volume   181.892
_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
  Ho  Ho0  1  0.279  0.279  0.206  1.0
  Ho  Ho1  1  0.721  0.721  0.794  1.0
  Ti  Ti2  1  0.882  0.882  0.430  1.0
  Ti  Ti3  1  0.118  0.118  0.570  1.0
  Cl  Cl4  1  0.615  0.615  0.094  1.0
  Cl  Cl5  1  0.385  0.385  0.906  1.0
  O  O6  1  0.848  0.848  0.253  1.0
  O  O7  1  0.152  0.152  0.747  1.0
  O  O8  1  0.667  0.667  0.564  1.0
  O  O9  1  0.333  0.333  0.436  1.0
  O  O10  1  0.921  0.921  0.625  1.0
  O  O11  1  0.079  0.079  0.375  1.0
[/CIF]
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The crystal structure described by HoTiO3Cl crystallizes in the monoclinic C2/m space group. Ho(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), two equivalent O(1), and four equivalent Cl(1) atoms. Ti(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to two equivalent Ho(1) and one Ti(1) atom. In the second O site, O(2) is bonded to one Ho(1) and three equivalent Ti(1) atoms to form distorted OHoTi3 trigonal pyramids that share corners with four equivalent Cl(1)Ho4 tetrahedra, corners with two equivalent O(2)HoTi3 trigonal pyramids, and edges with two equivalent O(2)HoTi3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ho(1) and two equivalent Ti(1) atoms. Cl(1) is bonded to four equivalent Ho(1) atoms to form distorted ClHo4 tetrahedra that share corners with six equivalent Cl(1)Ho4 tetrahedra, corners with four equivalent O(2)HoTi3 trigonal pyramids, and edges with three equivalent Cl(1)Ho4 tetrahedra. is represented by the CIF card [CIF]
data_HoTiClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.286
_cell_length_b   5.286
_cell_length_c   9.904
_cell_angle_alpha   74.347
_cell_angle_beta   74.347
_cell_angle_gamma   43.388
_symmetry_Int_Tables_number   1
_cell_volume   181.892
_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
  Ho  Ho0  1  0.279  0.279  0.206  1.0
  Ho  Ho1  1  0.721  0.721  0.794  1.0
  Ti  Ti2  1  0.882  0.882  0.430  1.0
  Ti  Ti3  1  0.118  0.118  0.570  1.0
  Cl  Cl4  1  0.615  0.615  0.094  1.0
  Cl  Cl5  1  0.385  0.385  0.906  1.0
  O  O6  1  0.848  0.848  0.253  1.0
  O  O7  1  0.152  0.152  0.747  1.0
  O  O8  1  0.667  0.667  0.564  1.0
  O  O9  1  0.333  0.333  0.436  1.0
  O  O10  1  0.921  0.921  0.625  1.0
  O  O11  1  0.079  0.079  0.375  1.0
[/CIF]
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