The compound described by TmTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Tm(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 38-43°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Tm(1) and two equivalent Ti(1) atoms to form distorted corner-sharing OTm2Ti2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Tm(1) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_TmTiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.286
_cell_length_b   5.674
_cell_length_c   7.650
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   229.462
_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
  Tm  Tm0  1  0.476  0.926  0.750  1.0
  Tm  Tm1  1  0.024  0.426  0.750  1.0
  Tm  Tm2  1  0.976  0.574  0.250  1.0
  Tm  Tm3  1  0.524  0.074  0.250  1.0
  Ti  Ti4  1  0.500  0.500  0.000  1.0
  Ti  Ti5  1  0.000  0.000  0.000  1.0
  Ti  Ti6  1  0.000  0.000  0.500  1.0
  Ti  Ti7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.369  0.447  0.250  1.0
  O  O9  1  0.313  0.196  0.936  1.0
  O  O10  1  0.313  0.196  0.564  1.0
  O  O11  1  0.187  0.696  0.936  1.0
  O  O12  1  0.187  0.696  0.564  1.0
  O  O13  1  0.131  0.947  0.250  1.0
  O  O14  1  0.869  0.053  0.750  1.0
  O  O15  1  0.813  0.304  0.436  1.0
  O  O16  1  0.813  0.304  0.064  1.0
  O  O17  1  0.687  0.804  0.436  1.0
  O  O18  1  0.687  0.804  0.064  1.0
  O  O19  1  0.631  0.553  0.750  1.0
[/CIF]
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The compound described by TmTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Tm(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 38-43°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Tm(1) and two equivalent Ti(1) atoms to form distorted corner-sharing OTm2Ti2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Tm(1) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_TmTiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.286
_cell_length_b   5.674
_cell_length_c   7.650
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   229.462
_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
  Tm  Tm0  1  0.476  0.926  0.750  1.0
  Tm  Tm1  1  0.024  0.426  0.750  1.0
  Tm  Tm2  1  0.976  0.574  0.250  1.0
  Tm  Tm3  1  0.524  0.074  0.250  1.0
  Ti  Ti4  1  0.500  0.500  0.000  1.0
  Ti  Ti5  1  0.000  0.000  0.000  1.0
  Ti  Ti6  1  0.000  0.000  0.500  1.0
  Ti  Ti7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.369  0.447  0.250  1.0
  O  O9  1  0.313  0.196  0.936  1.0
  O  O10  1  0.313  0.196  0.564  1.0
  O  O11  1  0.187  0.696  0.936  1.0
  O  O12  1  0.187  0.696  0.564  1.0
  O  O13  1  0.131  0.947  0.250  1.0
  O  O14  1  0.869  0.053  0.750  1.0
  O  O15  1  0.813  0.304  0.436  1.0
  O  O16  1  0.813  0.304  0.064  1.0
  O  O17  1  0.687  0.804  0.436  1.0
  O  O18  1  0.687  0.804  0.064  1.0
  O  O19  1  0.631  0.553  0.750  1.0
[/CIF]
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