The structure described by MnTiO3 is Baddeleyite-derived structured and crystallizes in the triclinic P-1 space group. Ti(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. Mn(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Ti(1) and one Mn(1) atom. In the second O site, O(2) is bonded to three equivalent Ti(1) and one Mn(1) atom to form a mixture of edge and corner-sharing OTi3Mn tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ti(1) and one Mn(1) atom. is represented by the CIF card [CIF]
data_TiMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.209
_cell_length_b   3.102
_cell_length_c   6.350
_cell_angle_alpha   115.921
_cell_angle_beta   146.400
_cell_angle_gamma   63.899
_symmetry_Int_Tables_number   1
_cell_volume   98.927
_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
  Ti  Ti0  1  0.234  0.315  0.648  1.0
  Ti  Ti1  1  0.766  0.685  0.352  1.0
  Mn  Mn2  1  0.633  0.678  0.696  1.0
  Mn  Mn3  1  0.367  0.322  0.304  1.0
  O  O4  1  0.223  0.618  0.407  1.0
  O  O5  1  0.412  0.907  0.037  1.0
  O  O6  1  0.890  0.404  0.178  1.0
  O  O7  1  0.777  0.382  0.593  1.0
  O  O8  1  0.588  0.093  0.963  1.0
  O  O9  1  0.110  0.596  0.822  1.0
[/CIF]
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The structure described by MnTiO3 is Baddeleyite-derived structured and crystallizes in the triclinic P-1 space group. Ti(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. Mn(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Ti(1) and one Mn(1) atom. In the second O site, O(2) is bonded to three equivalent Ti(1) and one Mn(1) atom to form a mixture of edge and corner-sharing OTi3Mn tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ti(1) and one Mn(1) atom. is represented by the CIF card [CIF]
data_TiMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.209
_cell_length_b   3.102
_cell_length_c   6.350
_cell_angle_alpha   115.921
_cell_angle_beta   146.400
_cell_angle_gamma   63.899
_symmetry_Int_Tables_number   1
_cell_volume   98.927
_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
  Ti  Ti0  1  0.234  0.315  0.648  1.0
  Ti  Ti1  1  0.766  0.685  0.352  1.0
  Mn  Mn2  1  0.633  0.678  0.696  1.0
  Mn  Mn3  1  0.367  0.322  0.304  1.0
  O  O4  1  0.223  0.618  0.407  1.0
  O  O5  1  0.412  0.907  0.037  1.0
  O  O6  1  0.890  0.404  0.178  1.0
  O  O7  1  0.777  0.382  0.593  1.0
  O  O8  1  0.588  0.093  0.963  1.0
  O  O9  1  0.110  0.596  0.822  1.0
[/CIF]
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