The material described by TmTlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Tm(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles are 46°. Tl(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Tm(1) and two equivalent Tl(1) atoms to form distorted corner-sharing OTm2Tl2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Tm(1) and one Tl(1) atom. is represented by the CIF file [CIF]
data_TmTlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.741
_cell_length_b   5.841
_cell_length_c   8.490
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   284.703
_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  0.000  0.500  0.000  1.0
  Tm  Tm1  1  0.000  0.500  0.500  1.0
  Tm  Tm2  1  0.500  0.000  0.000  1.0
  Tm  Tm3  1  0.500  0.000  0.500  1.0
  Tl  Tl4  1  0.015  0.953  0.750  1.0
  Tl  Tl5  1  0.485  0.453  0.750  1.0
  Tl  Tl6  1  0.515  0.547  0.250  1.0
  Tl  Tl7  1  0.985  0.047  0.250  1.0
  O  O8  1  0.125  0.408  0.250  1.0
  O  O9  1  0.174  0.179  0.573  1.0
  O  O10  1  0.174  0.179  0.927  1.0
  O  O11  1  0.326  0.679  0.927  1.0
  O  O12  1  0.326  0.679  0.573  1.0
  O  O13  1  0.375  0.908  0.250  1.0
  O  O14  1  0.625  0.092  0.750  1.0
  O  O15  1  0.674  0.321  0.073  1.0
  O  O16  1  0.674  0.321  0.427  1.0
  O  O17  1  0.826  0.821  0.073  1.0
  O  O18  1  0.826  0.821  0.427  1.0
  O  O19  1  0.875  0.592  0.750  1.0
[/CIF]
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The material described by TmTlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Tm(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles are 46°. Tl(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Tm(1) and two equivalent Tl(1) atoms to form distorted corner-sharing OTm2Tl2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Tm(1) and one Tl(1) atom. is represented by the CIF file [CIF]
data_TmTlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.741
_cell_length_b   5.841
_cell_length_c   8.490
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   284.703
_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  0.000  0.500  0.000  1.0
  Tm  Tm1  1  0.000  0.500  0.500  1.0
  Tm  Tm2  1  0.500  0.000  0.000  1.0
  Tm  Tm3  1  0.500  0.000  0.500  1.0
  Tl  Tl4  1  0.015  0.953  0.750  1.0
  Tl  Tl5  1  0.485  0.453  0.750  1.0
  Tl  Tl6  1  0.515  0.547  0.250  1.0
  Tl  Tl7  1  0.985  0.047  0.250  1.0
  O  O8  1  0.125  0.408  0.250  1.0
  O  O9  1  0.174  0.179  0.573  1.0
  O  O10  1  0.174  0.179  0.927  1.0
  O  O11  1  0.326  0.679  0.927  1.0
  O  O12  1  0.326  0.679  0.573  1.0
  O  O13  1  0.375  0.908  0.250  1.0
  O  O14  1  0.625  0.092  0.750  1.0
  O  O15  1  0.674  0.321  0.073  1.0
  O  O16  1  0.674  0.321  0.427  1.0
  O  O17  1  0.826  0.821  0.073  1.0
  O  O18  1  0.826  0.821  0.427  1.0
  O  O19  1  0.875  0.592  0.750  1.0
[/CIF]
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