The material structure described by TiMn3O8 is trigonal omega-derived structured and crystallizes in the trigonal R-3m space group. Ti(1) is bonded to six equivalent O(2) atoms to form TiO6 octahedra that share edges with six equivalent Mn(1)O6 octahedra. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share edges with two equivalent Ti(1)O6 octahedra and edges with four equivalent Mn(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to three equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_TiMn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.814
_cell_length_b   5.814
_cell_length_c   5.882
_cell_angle_alpha   60.384
_cell_angle_beta   60.384
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   141.384
_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
  Mn  Mn0  1  0.875  0.375  0.375  1.0
  Mn  Mn1  1  0.375  0.875  0.375  1.0
  Mn  Mn2  1  0.375  0.375  0.375  1.0
  O  O3  1  0.609  0.609  0.173  1.0
  O  O4  1  0.141  0.141  0.577  1.0
  O  O5  1  0.614  0.168  0.605  1.0
  O  O6  1  0.614  0.614  0.605  1.0
  O  O7  1  0.168  0.614  0.605  1.0
  O  O8  1  0.582  0.136  0.145  1.0
  O  O9  1  0.136  0.582  0.145  1.0
  O  O10  1  0.136  0.136  0.145  1.0
  Ti  Ti11  1  0.375  0.375  0.875  1.0
[/CIF]
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The material structure described by TiMn3O8 is trigonal omega-derived structured and crystallizes in the trigonal R-3m space group. Ti(1) is bonded to six equivalent O(2) atoms to form TiO6 octahedra that share edges with six equivalent Mn(1)O6 octahedra. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share edges with two equivalent Ti(1)O6 octahedra and edges with four equivalent Mn(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to three equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_TiMn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.814
_cell_length_b   5.814
_cell_length_c   5.882
_cell_angle_alpha   60.384
_cell_angle_beta   60.384
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   141.384
_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
  Mn  Mn0  1  0.875  0.375  0.375  1.0
  Mn  Mn1  1  0.375  0.875  0.375  1.0
  Mn  Mn2  1  0.375  0.375  0.375  1.0
  O  O3  1  0.609  0.609  0.173  1.0
  O  O4  1  0.141  0.141  0.577  1.0
  O  O5  1  0.614  0.168  0.605  1.0
  O  O6  1  0.614  0.614  0.605  1.0
  O  O7  1  0.168  0.614  0.605  1.0
  O  O8  1  0.582  0.136  0.145  1.0
  O  O9  1  0.136  0.582  0.145  1.0
  O  O10  1  0.136  0.136  0.145  1.0
  Ti  Ti11  1  0.375  0.375  0.875  1.0
[/CIF]
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