The structure described by TiMnO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I-4m2 space group. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 28°. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Mn(1) atom. is represented by the CIF card [CIF]
data_TiMnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.782
_cell_length_b   3.782
_cell_length_c   5.469
_cell_angle_alpha   110.230
_cell_angle_beta   110.230
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   68.253
_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  0.000  1.000  1.000  1.0
  O  O1  1  0.041  0.541  0.081  1.0
  O  O2  1  0.459  0.959  0.919  1.0
  O  O3  1  0.201  0.201  0.402  1.0
  O  O4  1  0.799  0.799  0.598  1.0
  Ti  Ti5  1  0.250  0.750  0.500  1.0
[/CIF]
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The structure described by TiMnO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I-4m2 space group. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 28°. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Mn(1) atom. is represented by the CIF card [CIF]
data_TiMnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.782
_cell_length_b   3.782
_cell_length_c   5.469
_cell_angle_alpha   110.230
_cell_angle_beta   110.230
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   68.253
_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  0.000  1.000  1.000  1.0
  O  O1  1  0.041  0.541  0.081  1.0
  O  O2  1  0.459  0.959  0.919  1.0
  O  O3  1  0.201  0.201  0.402  1.0
  O  O4  1  0.799  0.799  0.598  1.0
  Ti  Ti5  1  0.250  0.750  0.500  1.0
[/CIF]
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