The structure described by GdTiO3Cl crystallizes in the monoclinic C2/m space group. Gd(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 corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to two equivalent Gd(1) and one Ti(1) atom. In the second O site, O(2) is bonded to one Gd(1) and three equivalent Ti(1) atoms to form distorted OGdTi3 trigonal pyramids that share corners with four equivalent Cl(1)Gd4 tetrahedra, corners with two equivalent O(2)GdTi3 trigonal pyramids, and edges with two equivalent O(2)GdTi3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Gd(1) and two equivalent Ti(1) atoms. Cl(1) is bonded to four equivalent Gd(1) atoms to form ClGd4 tetrahedra that share corners with six equivalent Cl(1)Gd4 tetrahedra, corners with four equivalent O(2)GdTi3 trigonal pyramids, and edges with three equivalent Cl(1)Gd4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_GdTiClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.261
_cell_length_b   5.261
_cell_length_c   10.000
_cell_angle_alpha   74.473
_cell_angle_beta   74.473
_cell_angle_gamma   43.733
_symmetry_Int_Tables_number   1
_cell_volume   183.195
_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
  Gd  Gd0  1  0.280  0.280  0.204  1.0
  Gd  Gd1  1  0.720  0.720  0.796  1.0
  Ti  Ti2  1  0.880  0.880  0.433  1.0
  Ti  Ti3  1  0.120  0.120  0.567  1.0
  Cl  Cl4  1  0.612  0.612  0.097  1.0
  Cl  Cl5  1  0.388  0.388  0.903  1.0
  O  O6  1  0.851  0.851  0.256  1.0
  O  O7  1  0.149  0.149  0.744  1.0
  O  O8  1  0.668  0.668  0.562  1.0
  O  O9  1  0.332  0.332  0.438  1.0
  O  O10  1  0.922  0.922  0.622  1.0
  O  O11  1  0.078  0.078  0.378  1.0
[/CIF]
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The structure described by GdTiO3Cl crystallizes in the monoclinic C2/m space group. Gd(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 corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to two equivalent Gd(1) and one Ti(1) atom. In the second O site, O(2) is bonded to one Gd(1) and three equivalent Ti(1) atoms to form distorted OGdTi3 trigonal pyramids that share corners with four equivalent Cl(1)Gd4 tetrahedra, corners with two equivalent O(2)GdTi3 trigonal pyramids, and edges with two equivalent O(2)GdTi3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Gd(1) and two equivalent Ti(1) atoms. Cl(1) is bonded to four equivalent Gd(1) atoms to form ClGd4 tetrahedra that share corners with six equivalent Cl(1)Gd4 tetrahedra, corners with four equivalent O(2)GdTi3 trigonal pyramids, and edges with three equivalent Cl(1)Gd4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_GdTiClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.261
_cell_length_b   5.261
_cell_length_c   10.000
_cell_angle_alpha   74.473
_cell_angle_beta   74.473
_cell_angle_gamma   43.733
_symmetry_Int_Tables_number   1
_cell_volume   183.195
_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
  Gd  Gd0  1  0.280  0.280  0.204  1.0
  Gd  Gd1  1  0.720  0.720  0.796  1.0
  Ti  Ti2  1  0.880  0.880  0.433  1.0
  Ti  Ti3  1  0.120  0.120  0.567  1.0
  Cl  Cl4  1  0.612  0.612  0.097  1.0
  Cl  Cl5  1  0.388  0.388  0.903  1.0
  O  O6  1  0.851  0.851  0.256  1.0
  O  O7  1  0.149  0.149  0.744  1.0
  O  O8  1  0.668  0.668  0.562  1.0
  O  O9  1  0.332  0.332  0.438  1.0
  O  O10  1  0.922  0.922  0.622  1.0
  O  O11  1  0.078  0.078  0.378  1.0
[/CIF]
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