The material described by SmTlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sm(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. Tl(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sm(1) and two equivalent Tl(1) atoms to form distorted corner-sharing OSm2Tl2 trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sm(1) and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_SmTlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.702
_cell_length_b   6.072
_cell_length_c   8.642
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   299.202
_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  0.976  0.069  0.250  1.0
  Sm  Sm1  1  0.476  0.431  0.750  1.0
  Sm  Sm2  1  0.524  0.569  0.250  1.0
  Sm  Sm3  1  0.024  0.931  0.750  1.0
  Tl  Tl4  1  0.500  0.000  0.000  1.0
  Tl  Tl5  1  0.500  0.000  0.500  1.0
  Tl  Tl6  1  0.000  0.500  0.000  1.0
  Tl  Tl7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.654  0.078  0.750  1.0
  O  O9  1  0.190  0.186  0.581  1.0
  O  O10  1  0.190  0.186  0.919  1.0
  O  O11  1  0.690  0.314  0.419  1.0
  O  O12  1  0.690  0.314  0.081  1.0
  O  O13  1  0.154  0.422  0.250  1.0
  O  O14  1  0.846  0.578  0.750  1.0
  O  O15  1  0.310  0.686  0.919  1.0
  O  O16  1  0.310  0.686  0.581  1.0
  O  O17  1  0.810  0.814  0.081  1.0
  O  O18  1  0.810  0.814  0.419  1.0
  O  O19  1  0.346  0.922  0.250  1.0
[/CIF]
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The material described by SmTlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sm(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. Tl(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sm(1) and two equivalent Tl(1) atoms to form distorted corner-sharing OSm2Tl2 trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sm(1) and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_SmTlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.702
_cell_length_b   6.072
_cell_length_c   8.642
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   299.202
_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  0.976  0.069  0.250  1.0
  Sm  Sm1  1  0.476  0.431  0.750  1.0
  Sm  Sm2  1  0.524  0.569  0.250  1.0
  Sm  Sm3  1  0.024  0.931  0.750  1.0
  Tl  Tl4  1  0.500  0.000  0.000  1.0
  Tl  Tl5  1  0.500  0.000  0.500  1.0
  Tl  Tl6  1  0.000  0.500  0.000  1.0
  Tl  Tl7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.654  0.078  0.750  1.0
  O  O9  1  0.190  0.186  0.581  1.0
  O  O10  1  0.190  0.186  0.919  1.0
  O  O11  1  0.690  0.314  0.419  1.0
  O  O12  1  0.690  0.314  0.081  1.0
  O  O13  1  0.154  0.422  0.250  1.0
  O  O14  1  0.846  0.578  0.750  1.0
  O  O15  1  0.310  0.686  0.919  1.0
  O  O16  1  0.310  0.686  0.581  1.0
  O  O17  1  0.810  0.814  0.081  1.0
  O  O18  1  0.810  0.814  0.419  1.0
  O  O19  1  0.346  0.922  0.250  1.0
[/CIF]
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