The material structure described by CoTlO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 33-34°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 34°. In the third Co site, Co(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 33-35°. In the fourth Co site, Co(4) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 34-35°. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Co(1), one Co(2), one Tl(1), and one Tl(2) atom to form distorted corner-sharing OTl2Co2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Co(2), one Co(4), one Tl(1), and one Tl(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Co(1), one Co(3), one Tl(1), and one Tl(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Co(1), one Co(3), one Tl(1), and one Tl(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Co(2), one Co(4), one Tl(1), and one Tl(2) atom. In the sixth O site, O(6) is bonded to one Co(3), one Co(4), one Tl(1), and one Tl(2) atom to form distorted corner-sharing OTl2Co2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.327
_cell_length_b   5.410
_cell_length_c   7.925
_cell_angle_alpha   89.490
_cell_angle_beta   89.531
_cell_angle_gamma   89.136
_symmetry_Int_Tables_number   1
_cell_volume   228.343
_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
  Tl  Tl0  1  0.982  0.046  0.748  1.0
  Tl  Tl1  1  0.514  0.546  0.748  1.0
  Tl  Tl2  1  0.486  0.454  0.252  1.0
  Tl  Tl3  1  0.018  0.954  0.252  1.0
  Co  Co4  1  0.000  0.500  0.000  1.0
  Co  Co5  1  0.000  0.500  0.500  1.0
  Co  Co6  1  0.500  0.000  0.000  1.0
  Co  Co7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.893  0.542  0.244  1.0
  O  O9  1  0.795  0.794  0.559  1.0
  O  O10  1  0.794  0.795  0.943  1.0
  O  O11  1  0.696  0.287  0.942  1.0
  O  O12  1  0.703  0.293  0.560  1.0
  O  O13  1  0.607  0.041  0.253  1.0
  O  O14  1  0.393  0.959  0.747  1.0
  O  O15  1  0.297  0.707  0.440  1.0
  O  O16  1  0.304  0.713  0.058  1.0
  O  O17  1  0.206  0.205  0.057  1.0
  O  O18  1  0.205  0.206  0.441  1.0
  O  O19  1  0.107  0.458  0.756  1.0
[/CIF]
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The material structure described by CoTlO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 33-34°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 34°. In the third Co site, Co(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 33-35°. In the fourth Co site, Co(4) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 34-35°. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Co(1), one Co(2), one Tl(1), and one Tl(2) atom to form distorted corner-sharing OTl2Co2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Co(2), one Co(4), one Tl(1), and one Tl(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Co(1), one Co(3), one Tl(1), and one Tl(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Co(1), one Co(3), one Tl(1), and one Tl(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Co(2), one Co(4), one Tl(1), and one Tl(2) atom. In the sixth O site, O(6) is bonded to one Co(3), one Co(4), one Tl(1), and one Tl(2) atom to form distorted corner-sharing OTl2Co2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.327
_cell_length_b   5.410
_cell_length_c   7.925
_cell_angle_alpha   89.490
_cell_angle_beta   89.531
_cell_angle_gamma   89.136
_symmetry_Int_Tables_number   1
_cell_volume   228.343
_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
  Tl  Tl0  1  0.982  0.046  0.748  1.0
  Tl  Tl1  1  0.514  0.546  0.748  1.0
  Tl  Tl2  1  0.486  0.454  0.252  1.0
  Tl  Tl3  1  0.018  0.954  0.252  1.0
  Co  Co4  1  0.000  0.500  0.000  1.0
  Co  Co5  1  0.000  0.500  0.500  1.0
  Co  Co6  1  0.500  0.000  0.000  1.0
  Co  Co7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.893  0.542  0.244  1.0
  O  O9  1  0.795  0.794  0.559  1.0
  O  O10  1  0.794  0.795  0.943  1.0
  O  O11  1  0.696  0.287  0.942  1.0
  O  O12  1  0.703  0.293  0.560  1.0
  O  O13  1  0.607  0.041  0.253  1.0
  O  O14  1  0.393  0.959  0.747  1.0
  O  O15  1  0.297  0.707  0.440  1.0
  O  O16  1  0.304  0.713  0.058  1.0
  O  O17  1  0.206  0.205  0.057  1.0
  O  O18  1  0.205  0.206  0.441  1.0
  O  O19  1  0.107  0.458  0.756  1.0
[/CIF]
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