The crystal structure described by MnTlO3 crystallizes in the triclinic P-1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 34-38°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 36-38°. In the third Mn site, Mn(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 31-36°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(5) atom. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), one Mn(4), one Tl(1), and one Tl(2) atom to form distorted corner-sharing OMn2Tl2 tetrahedra. In the second O site, O(2) is bonded to one Mn(2), one Mn(3), one Tl(1), and one Tl(2) atom to form distorted corner-sharing OMn2Tl2 tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), and one Tl(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), and one Tl(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Tl(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Tl(2) atom. is represented by the CIF card [CIF]
data_MnTlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.641
_cell_length_b   5.552
_cell_length_c   7.836
_cell_angle_alpha   87.991
_cell_angle_beta   88.497
_cell_angle_gamma   88.573
_symmetry_Int_Tables_number   1
_cell_volume   245.092
_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
  Mn  Mn0  1  0.500  0.000  0.500  1.0
  Mn  Mn1  1  1.000  0.500  0.500  1.0
  Mn  Mn2  1  0.000  0.500  1.000  1.0
  Mn  Mn3  1  0.500  0.000  0.000  1.0
  Tl  Tl4  1  0.008  0.030  0.252  1.0
  Tl  Tl5  1  0.506  0.474  0.747  1.0
  Tl  Tl6  1  0.494  0.526  0.253  1.0
  Tl  Tl7  1  0.992  0.970  0.748  1.0
  O  O8  1  0.602  0.032  0.753  1.0
  O  O9  1  0.109  0.465  0.265  1.0
  O  O10  1  0.890  0.535  0.735  1.0
  O  O11  1  0.398  0.969  0.247  1.0
  O  O12  1  0.826  0.211  0.043  1.0
  O  O13  1  0.313  0.302  0.959  1.0
  O  O14  1  0.687  0.698  0.041  1.0
  O  O15  1  0.175  0.789  0.957  1.0
  O  O16  1  0.179  0.199  0.561  1.0
  O  O17  1  0.673  0.293  0.443  1.0
  O  O18  1  0.327  0.707  0.557  1.0
  O  O19  1  0.821  0.801  0.439  1.0
[/CIF]
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The crystal structure described by MnTlO3 crystallizes in the triclinic P-1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 34-38°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 36-38°. In the third Mn site, Mn(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 31-36°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(5) atom. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), one Mn(4), one Tl(1), and one Tl(2) atom to form distorted corner-sharing OMn2Tl2 tetrahedra. In the second O site, O(2) is bonded to one Mn(2), one Mn(3), one Tl(1), and one Tl(2) atom to form distorted corner-sharing OMn2Tl2 tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), and one Tl(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), and one Tl(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Tl(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Tl(2) atom. is represented by the CIF card [CIF]
data_MnTlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.641
_cell_length_b   5.552
_cell_length_c   7.836
_cell_angle_alpha   87.991
_cell_angle_beta   88.497
_cell_angle_gamma   88.573
_symmetry_Int_Tables_number   1
_cell_volume   245.092
_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
  Mn  Mn0  1  0.500  0.000  0.500  1.0
  Mn  Mn1  1  1.000  0.500  0.500  1.0
  Mn  Mn2  1  0.000  0.500  1.000  1.0
  Mn  Mn3  1  0.500  0.000  0.000  1.0
  Tl  Tl4  1  0.008  0.030  0.252  1.0
  Tl  Tl5  1  0.506  0.474  0.747  1.0
  Tl  Tl6  1  0.494  0.526  0.253  1.0
  Tl  Tl7  1  0.992  0.970  0.748  1.0
  O  O8  1  0.602  0.032  0.753  1.0
  O  O9  1  0.109  0.465  0.265  1.0
  O  O10  1  0.890  0.535  0.735  1.0
  O  O11  1  0.398  0.969  0.247  1.0
  O  O12  1  0.826  0.211  0.043  1.0
  O  O13  1  0.313  0.302  0.959  1.0
  O  O14  1  0.687  0.698  0.041  1.0
  O  O15  1  0.175  0.789  0.957  1.0
  O  O16  1  0.179  0.199  0.561  1.0
  O  O17  1  0.673  0.293  0.443  1.0
  O  O18  1  0.327  0.707  0.557  1.0
  O  O19  1  0.821  0.801  0.439  1.0
[/CIF]
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