The material described by Tl2Mn2O7 crystallizes in the cubic Fd-3m space group. Mn(1) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and edges with six equivalent Tl(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. Tl(1) is bonded to two equivalent O(1) and six equivalent O(2) atoms to form distorted TlO8 hexagonal bipyramids that share edges with six equivalent Tl(1)O8 hexagonal bipyramids and edges with six equivalent Mn(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Tl(1) atoms to form corner-sharing OTl4 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Mn(1) and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_Mn2Tl2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.008
_cell_length_b   7.008
_cell_length_c   7.008
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   243.355
_cell_formula_units_Z   2
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  0.625  0.625  0.125  1.0
  Mn  Mn1  1  0.625  0.125  0.625  1.0
  Mn  Mn2  1  0.125  0.625  0.625  1.0
  Mn  Mn3  1  0.625  0.625  0.625  1.0
  Tl  Tl4  1  0.125  0.125  0.625  1.0
  Tl  Tl5  1  0.125  0.625  0.125  1.0
  Tl  Tl6  1  0.625  0.125  0.125  1.0
  Tl  Tl7  1  0.125  0.125  0.125  1.0
  O  O8  1  0.250  0.250  0.250  1.0
  O  O9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.551  0.949  0.551  1.0
  O  O11  1  0.301  0.699  0.301  1.0
  O  O12  1  0.551  0.551  0.949  1.0
  O  O13  1  0.949  0.551  0.551  1.0
  O  O14  1  0.551  0.949  0.949  1.0
  O  O15  1  0.949  0.949  0.551  1.0
  O  O16  1  0.949  0.551  0.949  1.0
  O  O17  1  0.699  0.301  0.301  1.0
  O  O18  1  0.301  0.699  0.699  1.0
  O  O19  1  0.699  0.301  0.699  1.0
  O  O20  1  0.301  0.301  0.699  1.0
  O  O21  1  0.699  0.699  0.301  1.0
[/CIF]
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The material described by Tl2Mn2O7 crystallizes in the cubic Fd-3m space group. Mn(1) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and edges with six equivalent Tl(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. Tl(1) is bonded to two equivalent O(1) and six equivalent O(2) atoms to form distorted TlO8 hexagonal bipyramids that share edges with six equivalent Tl(1)O8 hexagonal bipyramids and edges with six equivalent Mn(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Tl(1) atoms to form corner-sharing OTl4 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Mn(1) and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_Mn2Tl2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.008
_cell_length_b   7.008
_cell_length_c   7.008
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   243.355
_cell_formula_units_Z   2
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  0.625  0.625  0.125  1.0
  Mn  Mn1  1  0.625  0.125  0.625  1.0
  Mn  Mn2  1  0.125  0.625  0.625  1.0
  Mn  Mn3  1  0.625  0.625  0.625  1.0
  Tl  Tl4  1  0.125  0.125  0.625  1.0
  Tl  Tl5  1  0.125  0.625  0.125  1.0
  Tl  Tl6  1  0.625  0.125  0.125  1.0
  Tl  Tl7  1  0.125  0.125  0.125  1.0
  O  O8  1  0.250  0.250  0.250  1.0
  O  O9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.551  0.949  0.551  1.0
  O  O11  1  0.301  0.699  0.301  1.0
  O  O12  1  0.551  0.551  0.949  1.0
  O  O13  1  0.949  0.551  0.551  1.0
  O  O14  1  0.551  0.949  0.949  1.0
  O  O15  1  0.949  0.949  0.551  1.0
  O  O16  1  0.949  0.551  0.949  1.0
  O  O17  1  0.699  0.301  0.301  1.0
  O  O18  1  0.301  0.699  0.699  1.0
  O  O19  1  0.699  0.301  0.699  1.0
  O  O20  1  0.301  0.301  0.699  1.0
  O  O21  1  0.699  0.699  0.301  1.0
[/CIF]
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