The material described by MnTlO3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. Tl(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), one Mn(2), and two equivalent Tl(1) atoms to form distorted corner-sharing OMn2Tl2 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn(2) and one Tl(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Mn(1) and one Tl(1) atom. is represented by the CIF card [CIF]
data_MnTlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.567
_cell_length_b   7.934
_cell_length_c   5.489
_cell_angle_alpha   90.013
_cell_angle_beta   89.998
_cell_angle_gamma   89.287
_symmetry_Int_Tables_number   1
_cell_volume   242.416
_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  1.000  0.500  0.500  1.0
  Mn  Mn1  1  1.000  1.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  1.000  1.0
  Mn  Mn3  1  0.500  1.000  0.000  1.0
  Tl  Tl4  1  0.031  0.253  0.999  1.0
  Tl  Tl5  1  0.469  0.747  0.499  1.0
  Tl  Tl6  1  0.531  0.253  0.501  1.0
  Tl  Tl7  1  0.969  0.747  0.001  1.0
  O  O8  1  0.035  0.734  0.606  1.0
  O  O9  1  0.198  0.044  0.803  1.0
  O  O10  1  0.197  0.561  0.191  1.0
  O  O11  1  0.303  0.439  0.692  1.0
  O  O12  1  0.302  0.956  0.303  1.0
  O  O13  1  0.465  0.266  0.106  1.0
  O  O14  1  0.535  0.734  0.894  1.0
  O  O15  1  0.698  0.044  0.697  1.0
  O  O16  1  0.697  0.561  0.308  1.0
  O  O17  1  0.803  0.439  0.809  1.0
  O  O18  1  0.802  0.956  0.197  1.0
  O  O19  1  0.965  0.266  0.394  1.0
[/CIF]
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The material described by MnTlO3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. Tl(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), one Mn(2), and two equivalent Tl(1) atoms to form distorted corner-sharing OMn2Tl2 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn(2) and one Tl(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Mn(1) and one Tl(1) atom. is represented by the CIF card [CIF]
data_MnTlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.567
_cell_length_b   7.934
_cell_length_c   5.489
_cell_angle_alpha   90.013
_cell_angle_beta   89.998
_cell_angle_gamma   89.287
_symmetry_Int_Tables_number   1
_cell_volume   242.416
_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  1.000  0.500  0.500  1.0
  Mn  Mn1  1  1.000  1.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  1.000  1.0
  Mn  Mn3  1  0.500  1.000  0.000  1.0
  Tl  Tl4  1  0.031  0.253  0.999  1.0
  Tl  Tl5  1  0.469  0.747  0.499  1.0
  Tl  Tl6  1  0.531  0.253  0.501  1.0
  Tl  Tl7  1  0.969  0.747  0.001  1.0
  O  O8  1  0.035  0.734  0.606  1.0
  O  O9  1  0.198  0.044  0.803  1.0
  O  O10  1  0.197  0.561  0.191  1.0
  O  O11  1  0.303  0.439  0.692  1.0
  O  O12  1  0.302  0.956  0.303  1.0
  O  O13  1  0.465  0.266  0.106  1.0
  O  O14  1  0.535  0.734  0.894  1.0
  O  O15  1  0.698  0.044  0.697  1.0
  O  O16  1  0.697  0.561  0.308  1.0
  O  O17  1  0.803  0.439  0.809  1.0
  O  O18  1  0.802  0.956  0.197  1.0
  O  O19  1  0.965  0.266  0.394  1.0
[/CIF]
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