The crystal structure described by MnTiO3 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 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ti(1) and two equivalent Mn(1) atoms to form distorted OTi2Mn2 trigonal pyramids that share corners with four equivalent O(3)Ti2Mn2 tetrahedra, corners with two equivalent O(1)Ti2Mn2 trigonal pyramids, corners with six equivalent O(2)Ti3Mn trigonal pyramids, edges with two equivalent O(3)Ti2Mn2 tetrahedra,  an edgeedge with one O(1)Ti2Mn2 trigonal pyramid, and  an edgeedge with one O(2)Ti3Mn trigonal pyramid. In the second O site, O(2) is bonded to three equivalent Ti(1) and one Mn(1) atom to form distorted OTi3Mn trigonal pyramids that share corners with four equivalent O(3)Ti2Mn2 tetrahedra, corners with two equivalent O(2)Ti3Mn trigonal pyramids, corners with six equivalent O(1)Ti2Mn2 trigonal pyramids, edges with two equivalent O(3)Ti2Mn2 tetrahedra,  an edgeedge with one O(1)Ti2Mn2 trigonal pyramid, and edges with two equivalent O(2)Ti3Mn trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Ti(1) and two equivalent Mn(1) atoms to form OTi2Mn2 tetrahedra that share corners with two equivalent O(3)Ti2Mn2 tetrahedra, corners with four equivalent O(1)Ti2Mn2 trigonal pyramids, corners with four equivalent O(2)Ti3Mn trigonal pyramids,  an edgeedge with one O(3)Ti2Mn2 tetrahedra, edges with two equivalent O(1)Ti2Mn2 trigonal pyramids, and edges with two equivalent O(2)Ti3Mn trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.438
_cell_length_b   3.298
_cell_length_c   6.746
_cell_angle_alpha   118.707
_cell_angle_beta   145.618
_cell_angle_gamma   62.135
_symmetry_Int_Tables_number   1
_cell_volume   113.838
_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  0.258  0.301  0.684  1.0
  Ti  Ti1  1  0.742  0.699  0.316  1.0
  Mn  Mn2  1  0.781  0.731  0.896  1.0
  Mn  Mn3  1  0.219  0.269  0.104  1.0
  O  O4  1  0.200  0.629  0.422  1.0
  O  O5  1  0.429  0.920  0.066  1.0
  O  O6  1  0.892  0.366  0.201  1.0
  O  O7  1  0.800  0.371  0.578  1.0
  O  O8  1  0.571  0.080  0.934  1.0
  O  O9  1  0.108  0.634  0.799  1.0
[/CIF]
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The crystal structure described by MnTiO3 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 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ti(1) and two equivalent Mn(1) atoms to form distorted OTi2Mn2 trigonal pyramids that share corners with four equivalent O(3)Ti2Mn2 tetrahedra, corners with two equivalent O(1)Ti2Mn2 trigonal pyramids, corners with six equivalent O(2)Ti3Mn trigonal pyramids, edges with two equivalent O(3)Ti2Mn2 tetrahedra,  an edgeedge with one O(1)Ti2Mn2 trigonal pyramid, and  an edgeedge with one O(2)Ti3Mn trigonal pyramid. In the second O site, O(2) is bonded to three equivalent Ti(1) and one Mn(1) atom to form distorted OTi3Mn trigonal pyramids that share corners with four equivalent O(3)Ti2Mn2 tetrahedra, corners with two equivalent O(2)Ti3Mn trigonal pyramids, corners with six equivalent O(1)Ti2Mn2 trigonal pyramids, edges with two equivalent O(3)Ti2Mn2 tetrahedra,  an edgeedge with one O(1)Ti2Mn2 trigonal pyramid, and edges with two equivalent O(2)Ti3Mn trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Ti(1) and two equivalent Mn(1) atoms to form OTi2Mn2 tetrahedra that share corners with two equivalent O(3)Ti2Mn2 tetrahedra, corners with four equivalent O(1)Ti2Mn2 trigonal pyramids, corners with four equivalent O(2)Ti3Mn trigonal pyramids,  an edgeedge with one O(3)Ti2Mn2 tetrahedra, edges with two equivalent O(1)Ti2Mn2 trigonal pyramids, and edges with two equivalent O(2)Ti3Mn trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.438
_cell_length_b   3.298
_cell_length_c   6.746
_cell_angle_alpha   118.707
_cell_angle_beta   145.618
_cell_angle_gamma   62.135
_symmetry_Int_Tables_number   1
_cell_volume   113.838
_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  0.258  0.301  0.684  1.0
  Ti  Ti1  1  0.742  0.699  0.316  1.0
  Mn  Mn2  1  0.781  0.731  0.896  1.0
  Mn  Mn3  1  0.219  0.269  0.104  1.0
  O  O4  1  0.200  0.629  0.422  1.0
  O  O5  1  0.429  0.920  0.066  1.0
  O  O6  1  0.892  0.366  0.201  1.0
  O  O7  1  0.800  0.371  0.578  1.0
  O  O8  1  0.571  0.080  0.934  1.0
  O  O9  1  0.108  0.634  0.799  1.0
[/CIF]
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