The material structure described by TmTiO3Cl crystallizes in the monoclinic C2/m space group. Tm(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 28°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to two equivalent Tm(1) and one Ti(1) atom. In the second O site, O(2) is bonded to one Tm(1) and three equivalent Ti(1) atoms to form distorted OTmTi3 trigonal pyramids that share corners with four equivalent Cl(1)Tm4 tetrahedra, corners with two equivalent O(2)TmTi3 trigonal pyramids, and edges with two equivalent O(2)TmTi3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Tm(1) and two equivalent Ti(1) atoms. Cl(1) is bonded to four equivalent Tm(1) atoms to form distorted ClTm4 tetrahedra that share corners with six equivalent Cl(1)Tm4 tetrahedra, corners with four equivalent O(2)TmTi3 trigonal pyramids, and edges with three equivalent Cl(1)Tm4 tetrahedra. is represented by the CIF file [CIF]
data_TmTiClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.289
_cell_length_b   5.289
_cell_length_c   9.748
_cell_angle_alpha   74.322
_cell_angle_beta   74.322
_cell_angle_gamma   43.129
_symmetry_Int_Tables_number   1
_cell_volume   178.376
_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
  Tm  Tm0  1  0.277  0.277  0.205  1.0
  Tm  Tm1  1  0.723  0.723  0.795  1.0
  Ti  Ti2  1  0.882  0.882  0.427  1.0
  Ti  Ti3  1  0.118  0.118  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  0.848  0.848  0.247  1.0
  O  O7  1  0.152  0.152  0.753  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  0.627  1.0
  O  O11  1  0.079  0.079  0.373  1.0
[/CIF]
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The material structure described by TmTiO3Cl crystallizes in the monoclinic C2/m space group. Tm(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 28°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to two equivalent Tm(1) and one Ti(1) atom. In the second O site, O(2) is bonded to one Tm(1) and three equivalent Ti(1) atoms to form distorted OTmTi3 trigonal pyramids that share corners with four equivalent Cl(1)Tm4 tetrahedra, corners with two equivalent O(2)TmTi3 trigonal pyramids, and edges with two equivalent O(2)TmTi3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Tm(1) and two equivalent Ti(1) atoms. Cl(1) is bonded to four equivalent Tm(1) atoms to form distorted ClTm4 tetrahedra that share corners with six equivalent Cl(1)Tm4 tetrahedra, corners with four equivalent O(2)TmTi3 trigonal pyramids, and edges with three equivalent Cl(1)Tm4 tetrahedra. is represented by the CIF file [CIF]
data_TmTiClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.289
_cell_length_b   5.289
_cell_length_c   9.748
_cell_angle_alpha   74.322
_cell_angle_beta   74.322
_cell_angle_gamma   43.129
_symmetry_Int_Tables_number   1
_cell_volume   178.376
_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
  Tm  Tm0  1  0.277  0.277  0.205  1.0
  Tm  Tm1  1  0.723  0.723  0.795  1.0
  Ti  Ti2  1  0.882  0.882  0.427  1.0
  Ti  Ti3  1  0.118  0.118  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  0.848  0.848  0.247  1.0
  O  O7  1  0.152  0.152  0.753  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  0.627  1.0
  O  O11  1  0.079  0.079  0.373  1.0
[/CIF]
.