The crystal structure described by LuTiO3Cl crystallizes in the monoclinic C2/m space group. Lu(1) is bonded in a 3-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 29°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to two equivalent Lu(1) and one Ti(1) atom. In the second O site, O(2) is bonded to one Lu(1) and three equivalent Ti(1) atoms to form distorted OLuTi3 trigonal pyramids that share corners with four equivalent Cl(1)Lu4 tetrahedra, corners with two equivalent O(2)LuTi3 trigonal pyramids, and edges with two equivalent O(2)LuTi3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Lu(1) and two equivalent Ti(1) atoms. Cl(1) is bonded to four equivalent Lu(1) atoms to form distorted ClLu4 tetrahedra that share corners with six equivalent Cl(1)Lu4 tetrahedra, corners with four equivalent O(2)LuTi3 trigonal pyramids, and edges with three equivalent Cl(1)Lu4 tetrahedra. is represented by the CIF file [CIF]
data_LuTiClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.288
_cell_length_b   5.288
_cell_length_c   9.675
_cell_angle_alpha   74.385
_cell_angle_beta   74.385
_cell_angle_gamma   42.873
_symmetry_Int_Tables_number   1
_cell_volume   176.223
_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
  Lu  Lu0  1  0.276  0.276  0.205  1.0
  Lu  Lu1  1  0.724  0.724  0.795  1.0
  Ti  Ti2  1  0.883  0.883  0.427  1.0
  Ti  Ti3  1  0.117  0.117  0.573  1.0
  Cl  Cl4  1  0.616  0.616  0.093  1.0
  Cl  Cl5  1  0.384  0.384  0.907  1.0
  O  O6  1  0.847  0.847  0.246  1.0
  O  O7  1  0.153  0.153  0.754  1.0
  O  O8  1  0.668  0.668  0.568  1.0
  O  O9  1  0.332  0.332  0.432  1.0
  O  O10  1  0.921  0.921  0.628  1.0
  O  O11  1  0.079  0.079  0.372  1.0
[/CIF]
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The crystal structure described by LuTiO3Cl crystallizes in the monoclinic C2/m space group. Lu(1) is bonded in a 3-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 29°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to two equivalent Lu(1) and one Ti(1) atom. In the second O site, O(2) is bonded to one Lu(1) and three equivalent Ti(1) atoms to form distorted OLuTi3 trigonal pyramids that share corners with four equivalent Cl(1)Lu4 tetrahedra, corners with two equivalent O(2)LuTi3 trigonal pyramids, and edges with two equivalent O(2)LuTi3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Lu(1) and two equivalent Ti(1) atoms. Cl(1) is bonded to four equivalent Lu(1) atoms to form distorted ClLu4 tetrahedra that share corners with six equivalent Cl(1)Lu4 tetrahedra, corners with four equivalent O(2)LuTi3 trigonal pyramids, and edges with three equivalent Cl(1)Lu4 tetrahedra. is represented by the CIF file [CIF]
data_LuTiClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.288
_cell_length_b   5.288
_cell_length_c   9.675
_cell_angle_alpha   74.385
_cell_angle_beta   74.385
_cell_angle_gamma   42.873
_symmetry_Int_Tables_number   1
_cell_volume   176.223
_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
  Lu  Lu0  1  0.276  0.276  0.205  1.0
  Lu  Lu1  1  0.724  0.724  0.795  1.0
  Ti  Ti2  1  0.883  0.883  0.427  1.0
  Ti  Ti3  1  0.117  0.117  0.573  1.0
  Cl  Cl4  1  0.616  0.616  0.093  1.0
  Cl  Cl5  1  0.384  0.384  0.907  1.0
  O  O6  1  0.847  0.847  0.246  1.0
  O  O7  1  0.153  0.153  0.754  1.0
  O  O8  1  0.668  0.668  0.568  1.0
  O  O9  1  0.332  0.332  0.432  1.0
  O  O10  1  0.921  0.921  0.628  1.0
  O  O11  1  0.079  0.079  0.372  1.0
[/CIF]
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