The structure described by ErTiO3Cl crystallizes in the monoclinic C2/m space group. Er(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 edge and corner-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 Er(1) and one Ti(1) atom. In the second O site, O(2) is bonded to one Er(1) and three equivalent Ti(1) atoms to form distorted OErTi3 trigonal pyramids that share corners with four equivalent Cl(1)Er4 tetrahedra, corners with two equivalent O(2)ErTi3 trigonal pyramids, and edges with two equivalent O(2)ErTi3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Er(1) and two equivalent Ti(1) atoms. Cl(1) is bonded to four equivalent Er(1) atoms to form distorted ClEr4 tetrahedra that share corners with six equivalent Cl(1)Er4 tetrahedra, corners with four equivalent O(2)ErTi3 trigonal pyramids, and edges with three equivalent Cl(1)Er4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ErTiClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.283
_cell_length_b   5.283
_cell_length_c   9.870
_cell_angle_alpha   74.417
_cell_angle_beta   74.417
_cell_angle_gamma   43.340
_symmetry_Int_Tables_number   1
_cell_volume   181.032
_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
  Er  Er0  1  0.279  0.279  0.206  1.0
  Er  Er1  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  0.565  1.0
  O  O9  1  0.333  0.333  0.435  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 structure described by ErTiO3Cl crystallizes in the monoclinic C2/m space group. Er(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 edge and corner-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 Er(1) and one Ti(1) atom. In the second O site, O(2) is bonded to one Er(1) and three equivalent Ti(1) atoms to form distorted OErTi3 trigonal pyramids that share corners with four equivalent Cl(1)Er4 tetrahedra, corners with two equivalent O(2)ErTi3 trigonal pyramids, and edges with two equivalent O(2)ErTi3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Er(1) and two equivalent Ti(1) atoms. Cl(1) is bonded to four equivalent Er(1) atoms to form distorted ClEr4 tetrahedra that share corners with six equivalent Cl(1)Er4 tetrahedra, corners with four equivalent O(2)ErTi3 trigonal pyramids, and edges with three equivalent Cl(1)Er4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ErTiClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.283
_cell_length_b   5.283
_cell_length_c   9.870
_cell_angle_alpha   74.417
_cell_angle_beta   74.417
_cell_angle_gamma   43.340
_symmetry_Int_Tables_number   1
_cell_volume   181.032
_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
  Er  Er0  1  0.279  0.279  0.206  1.0
  Er  Er1  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  0.565  1.0
  O  O9  1  0.333  0.333  0.435  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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