The structure described by TlAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Tl(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Al(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Tl(1) and two equivalent Al(1) atoms to form distorted corner-sharing OAl2Tl2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Tl(1) and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_AlTlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.251
_cell_length_b   5.360
_cell_length_c   7.612
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   214.283
_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
  Al  Al0  1  0.000  0.500  0.000  1.0
  Al  Al1  1  0.000  0.500  0.500  1.0
  Al  Al2  1  0.500  0.000  0.000  1.0
  Al  Al3  1  0.500  0.000  0.500  1.0
  Tl  Tl4  1  0.013  0.960  0.750  1.0
  Tl  Tl5  1  0.487  0.460  0.750  1.0
  Tl  Tl6  1  0.513  0.540  0.250  1.0
  Tl  Tl7  1  0.987  0.040  0.250  1.0
  O  O8  1  0.097  0.467  0.250  1.0
  O  O9  1  0.207  0.209  0.551  1.0
  O  O10  1  0.207  0.209  0.949  1.0
  O  O11  1  0.293  0.709  0.949  1.0
  O  O12  1  0.293  0.709  0.551  1.0
  O  O13  1  0.403  0.967  0.250  1.0
  O  O14  1  0.597  0.033  0.750  1.0
  O  O15  1  0.707  0.291  0.051  1.0
  O  O16  1  0.707  0.291  0.449  1.0
  O  O17  1  0.793  0.791  0.051  1.0
  O  O18  1  0.793  0.791  0.449  1.0
  O  O19  1  0.903  0.533  0.750  1.0
[/CIF]
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The structure described by TlAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Tl(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Al(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Tl(1) and two equivalent Al(1) atoms to form distorted corner-sharing OAl2Tl2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Tl(1) and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_AlTlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.251
_cell_length_b   5.360
_cell_length_c   7.612
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   214.283
_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
  Al  Al0  1  0.000  0.500  0.000  1.0
  Al  Al1  1  0.000  0.500  0.500  1.0
  Al  Al2  1  0.500  0.000  0.000  1.0
  Al  Al3  1  0.500  0.000  0.500  1.0
  Tl  Tl4  1  0.013  0.960  0.750  1.0
  Tl  Tl5  1  0.487  0.460  0.750  1.0
  Tl  Tl6  1  0.513  0.540  0.250  1.0
  Tl  Tl7  1  0.987  0.040  0.250  1.0
  O  O8  1  0.097  0.467  0.250  1.0
  O  O9  1  0.207  0.209  0.551  1.0
  O  O10  1  0.207  0.209  0.949  1.0
  O  O11  1  0.293  0.709  0.949  1.0
  O  O12  1  0.293  0.709  0.551  1.0
  O  O13  1  0.403  0.967  0.250  1.0
  O  O14  1  0.597  0.033  0.750  1.0
  O  O15  1  0.707  0.291  0.051  1.0
  O  O16  1  0.707  0.291  0.449  1.0
  O  O17  1  0.793  0.791  0.051  1.0
  O  O18  1  0.793  0.791  0.449  1.0
  O  O19  1  0.903  0.533  0.750  1.0
[/CIF]
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