The material structure described by TaMn2FeO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. Ta(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TaO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Ta(1), one Mn(1), one Mn(2), and one Fe(1) atom. In the second O site, O(2) is bonded to one Ta(1), one Mn(1), one Mn(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OTaMn2Fe tetrahedra. is represented by the CIF card [CIF]
data_TaMn2FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.609
_cell_length_b   5.609
_cell_length_c   5.609
_cell_angle_alpha   56.760
_cell_angle_beta   56.760
_cell_angle_gamma   56.760
_symmetry_Int_Tables_number   1
_cell_volume   115.457
_cell_formula_units_Z   1
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
  Ta  Ta0  1  0.781  0.781  0.781  1.0
  Mn  Mn1  1  0.505  0.505  0.505  1.0
  Mn  Mn2  1  0.996  0.996  0.996  1.0
  Fe  Fe3  1  0.281  0.281  0.281  1.0
  O  O4  1  0.658  0.052  0.425  1.0
  O  O5  1  0.052  0.425  0.658  1.0
  O  O6  1  0.425  0.658  0.052  1.0
  O  O7  1  0.150  0.921  0.560  1.0
  O  O8  1  0.921  0.560  0.150  1.0
  O  O9  1  0.560  0.150  0.921  1.0
[/CIF]
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The material structure described by TaMn2FeO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. Ta(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TaO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Ta(1), one Mn(1), one Mn(2), and one Fe(1) atom. In the second O site, O(2) is bonded to one Ta(1), one Mn(1), one Mn(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OTaMn2Fe tetrahedra. is represented by the CIF card [CIF]
data_TaMn2FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.609
_cell_length_b   5.609
_cell_length_c   5.609
_cell_angle_alpha   56.760
_cell_angle_beta   56.760
_cell_angle_gamma   56.760
_symmetry_Int_Tables_number   1
_cell_volume   115.457
_cell_formula_units_Z   1
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
  Ta  Ta0  1  0.781  0.781  0.781  1.0
  Mn  Mn1  1  0.505  0.505  0.505  1.0
  Mn  Mn2  1  0.996  0.996  0.996  1.0
  Fe  Fe3  1  0.281  0.281  0.281  1.0
  O  O4  1  0.658  0.052  0.425  1.0
  O  O5  1  0.052  0.425  0.658  1.0
  O  O6  1  0.425  0.658  0.052  1.0
  O  O7  1  0.150  0.921  0.560  1.0
  O  O8  1  0.921  0.560  0.150  1.0
  O  O9  1  0.560  0.150  0.921  1.0
[/CIF]
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