The material described by SmTiO3Cl crystallizes in the monoclinic C2/m space group. Sm(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), two equivalent O(2), and four equivalent Cl(1) atoms. Ti(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) 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 to one Sm(1) and three equivalent Ti(1) atoms to form distorted OSmTi3 trigonal pyramids that share corners with four equivalent Cl(1)Sm4 tetrahedra, corners with two equivalent O(1)SmTi3 trigonal pyramids, and edges with two equivalent O(1)SmTi3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to two equivalent Sm(1) and one Ti(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Sm(1) and two equivalent Ti(1) atoms. Cl(1) is bonded to four equivalent Sm(1) atoms to form ClSm4 tetrahedra that share corners with six equivalent Cl(1)Sm4 tetrahedra, corners with four equivalent O(1)SmTi3 trigonal pyramids, and edges with three equivalent Cl(1)Sm4 tetrahedra. is represented by the CIF file [CIF]
data_SmTiClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.310
_cell_length_b   5.310
_cell_length_c   10.162
_cell_angle_alpha   74.577
_cell_angle_beta   74.577
_cell_angle_gamma   43.957
_symmetry_Int_Tables_number   1
_cell_volume   190.516
_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
  Sm  Sm0  1  0.220  0.220  0.794  1.0
  Sm  Sm1  1  0.780  0.780  0.206  1.0
  Ti  Ti2  1  0.620  0.620  0.566  1.0
  Ti  Ti3  1  0.380  0.380  0.434  1.0
  Cl  Cl4  1  0.887  0.887  0.905  1.0
  Cl  Cl5  1  0.113  0.113  0.095  1.0
  O  O6  1  0.168  0.168  0.561  1.0
  O  O7  1  0.649  0.649  0.741  1.0
  O  O8  1  0.832  0.832  0.439  1.0
  O  O9  1  0.423  0.423  0.621  1.0
  O  O10  1  0.351  0.351  0.259  1.0
  O  O11  1  0.577  0.577  0.379  1.0
[/CIF]
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The material described by SmTiO3Cl crystallizes in the monoclinic C2/m space group. Sm(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), two equivalent O(2), and four equivalent Cl(1) atoms. Ti(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) 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 to one Sm(1) and three equivalent Ti(1) atoms to form distorted OSmTi3 trigonal pyramids that share corners with four equivalent Cl(1)Sm4 tetrahedra, corners with two equivalent O(1)SmTi3 trigonal pyramids, and edges with two equivalent O(1)SmTi3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to two equivalent Sm(1) and one Ti(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Sm(1) and two equivalent Ti(1) atoms. Cl(1) is bonded to four equivalent Sm(1) atoms to form ClSm4 tetrahedra that share corners with six equivalent Cl(1)Sm4 tetrahedra, corners with four equivalent O(1)SmTi3 trigonal pyramids, and edges with three equivalent Cl(1)Sm4 tetrahedra. is represented by the CIF file [CIF]
data_SmTiClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.310
_cell_length_b   5.310
_cell_length_c   10.162
_cell_angle_alpha   74.577
_cell_angle_beta   74.577
_cell_angle_gamma   43.957
_symmetry_Int_Tables_number   1
_cell_volume   190.516
_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
  Sm  Sm0  1  0.220  0.220  0.794  1.0
  Sm  Sm1  1  0.780  0.780  0.206  1.0
  Ti  Ti2  1  0.620  0.620  0.566  1.0
  Ti  Ti3  1  0.380  0.380  0.434  1.0
  Cl  Cl4  1  0.887  0.887  0.905  1.0
  Cl  Cl5  1  0.113  0.113  0.095  1.0
  O  O6  1  0.168  0.168  0.561  1.0
  O  O7  1  0.649  0.649  0.741  1.0
  O  O8  1  0.832  0.832  0.439  1.0
  O  O9  1  0.423  0.423  0.621  1.0
  O  O10  1  0.351  0.351  0.259  1.0
  O  O11  1  0.577  0.577  0.379  1.0
[/CIF]
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