The material described by SmTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sm(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 32-35°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Sm(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to two equivalent Sm(1) and two equivalent Ti(1) atoms to form distorted corner-sharing OSm2Ti2 trigonal pyramids. is represented by the CIF file [CIF]
data_SmTiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.436
_cell_length_b   5.748
_cell_length_c   7.791
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   243.428
_cell_formula_units_Z   4
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  0.019  0.934  0.750  1.0
  Sm  Sm1  1  0.519  0.566  0.250  1.0
  Sm  Sm2  1  0.481  0.434  0.750  1.0
  Sm  Sm3  1  0.981  0.066  0.250  1.0
  Ti  Ti4  1  0.000  0.500  0.500  1.0
  Ti  Ti5  1  0.500  0.000  0.500  1.0
  Ti  Ti6  1  0.500  0.000  0.000  1.0
  Ti  Ti7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.696  0.298  0.448  1.0
  O  O9  1  0.196  0.202  0.552  1.0
  O  O10  1  0.804  0.798  0.052  1.0
  O  O11  1  0.304  0.702  0.948  1.0
  O  O12  1  0.304  0.702  0.552  1.0
  O  O13  1  0.804  0.798  0.448  1.0
  O  O14  1  0.196  0.202  0.948  1.0
  O  O15  1  0.696  0.298  0.052  1.0
  O  O16  1  0.105  0.465  0.250  1.0
  O  O17  1  0.605  0.035  0.750  1.0
  O  O18  1  0.395  0.965  0.250  1.0
  O  O19  1  0.895  0.535  0.750  1.0
[/CIF]
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The material described by SmTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sm(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 32-35°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Sm(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to two equivalent Sm(1) and two equivalent Ti(1) atoms to form distorted corner-sharing OSm2Ti2 trigonal pyramids. is represented by the CIF file [CIF]
data_SmTiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.436
_cell_length_b   5.748
_cell_length_c   7.791
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   243.428
_cell_formula_units_Z   4
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  0.019  0.934  0.750  1.0
  Sm  Sm1  1  0.519  0.566  0.250  1.0
  Sm  Sm2  1  0.481  0.434  0.750  1.0
  Sm  Sm3  1  0.981  0.066  0.250  1.0
  Ti  Ti4  1  0.000  0.500  0.500  1.0
  Ti  Ti5  1  0.500  0.000  0.500  1.0
  Ti  Ti6  1  0.500  0.000  0.000  1.0
  Ti  Ti7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.696  0.298  0.448  1.0
  O  O9  1  0.196  0.202  0.552  1.0
  O  O10  1  0.804  0.798  0.052  1.0
  O  O11  1  0.304  0.702  0.948  1.0
  O  O12  1  0.304  0.702  0.552  1.0
  O  O13  1  0.804  0.798  0.448  1.0
  O  O14  1  0.196  0.202  0.948  1.0
  O  O15  1  0.696  0.298  0.052  1.0
  O  O16  1  0.105  0.465  0.250  1.0
  O  O17  1  0.605  0.035  0.750  1.0
  O  O18  1  0.395  0.965  0.250  1.0
  O  O19  1  0.895  0.535  0.750  1.0
[/CIF]
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