The crystal structure described by TmFeO3 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(2) and six equivalent O(1) atoms. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 38-41°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Tm(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to two equivalent Tm(1) and two equivalent Fe(1) atoms to form distorted corner-sharing OTm2Fe2 trigonal pyramids. is represented by the CIF file [CIF]
data_TmFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.273
_cell_length_b   5.612
_cell_length_c   7.673
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   227.022
_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  0.021  0.928  0.750  1.0
  Tm  Tm1  1  0.521  0.572  0.250  1.0
  Tm  Tm2  1  0.479  0.428  0.750  1.0
  Tm  Tm3  1  0.979  0.072  0.250  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  Fe  Fe6  1  0.500  0.000  0.000  1.0
  Fe  Fe7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.689  0.308  0.436  1.0
  O  O9  1  0.189  0.192  0.564  1.0
  O  O10  1  0.811  0.808  0.064  1.0
  O  O11  1  0.311  0.692  0.936  1.0
  O  O12  1  0.311  0.692  0.564  1.0
  O  O13  1  0.811  0.808  0.436  1.0
  O  O14  1  0.189  0.192  0.936  1.0
  O  O15  1  0.689  0.308  0.064  1.0
  O  O16  1  0.125  0.451  0.250  1.0
  O  O17  1  0.625  0.049  0.750  1.0
  O  O18  1  0.375  0.951  0.250  1.0
  O  O19  1  0.875  0.549  0.750  1.0
[/CIF]
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The crystal structure described by TmFeO3 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(2) and six equivalent O(1) atoms. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 38-41°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Tm(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to two equivalent Tm(1) and two equivalent Fe(1) atoms to form distorted corner-sharing OTm2Fe2 trigonal pyramids. is represented by the CIF file [CIF]
data_TmFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.273
_cell_length_b   5.612
_cell_length_c   7.673
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   227.022
_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  0.021  0.928  0.750  1.0
  Tm  Tm1  1  0.521  0.572  0.250  1.0
  Tm  Tm2  1  0.479  0.428  0.750  1.0
  Tm  Tm3  1  0.979  0.072  0.250  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  Fe  Fe6  1  0.500  0.000  0.000  1.0
  Fe  Fe7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.689  0.308  0.436  1.0
  O  O9  1  0.189  0.192  0.564  1.0
  O  O10  1  0.811  0.808  0.064  1.0
  O  O11  1  0.311  0.692  0.936  1.0
  O  O12  1  0.311  0.692  0.564  1.0
  O  O13  1  0.811  0.808  0.436  1.0
  O  O14  1  0.189  0.192  0.936  1.0
  O  O15  1  0.689  0.308  0.064  1.0
  O  O16  1  0.125  0.451  0.250  1.0
  O  O17  1  0.625  0.049  0.750  1.0
  O  O18  1  0.375  0.951  0.250  1.0
  O  O19  1  0.875  0.549  0.750  1.0
[/CIF]
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