The material described by Fe2TiO5 crystallizes in the monoclinic C2/c space group. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with six equivalent Fe(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. Fe(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form distorted FeO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ti(1) and two equivalent Fe(1) atoms to form distorted OTi2Fe2 trigonal pyramids that share corners with two equivalent O(1)Ti2Fe2 trigonal pyramids, corners with two equivalent O(2)TiFe3 trigonal pyramids, and edges with four equivalent O(2)TiFe3 trigonal pyramids. In the second O site, O(2) is bonded to one Ti(1) and three equivalent Fe(1) atoms to form distorted OTiFe3 trigonal pyramids that share  a cornercorner with one O(1)Ti2Fe2 trigonal pyramid, corners with three equivalent O(2)TiFe3 trigonal pyramids, edges with two equivalent O(1)Ti2Fe2 trigonal pyramids, and edges with two equivalent O(2)TiFe3 trigonal pyramids. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ti(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_TiFe2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.725
_cell_length_b   5.725
_cell_length_c   7.169
_cell_angle_alpha   70.870
_cell_angle_beta   70.870
_cell_angle_gamma   52.745
_symmetry_Int_Tables_number   1
_cell_volume   174.092
_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  0.000  0.000  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.363  0.371  0.226  1.0
  Fe  Fe3  1  0.629  0.637  0.274  1.0
  Fe  Fe4  1  0.637  0.629  0.774  1.0
  Fe  Fe5  1  0.371  0.363  0.726  1.0
  O  O6  1  0.191  0.809  0.750  1.0
  O  O7  1  0.809  0.191  0.250  1.0
  O  O8  1  0.588  0.251  0.948  1.0
  O  O9  1  0.749  0.412  0.552  1.0
  O  O10  1  0.412  0.749  0.052  1.0
  O  O11  1  0.251  0.588  0.448  1.0
  O  O12  1  0.035  0.332  0.850  1.0
  O  O13  1  0.668  0.965  0.650  1.0
  O  O14  1  0.965  0.668  0.150  1.0
  O  O15  1  0.332  0.035  0.350  1.0
[/CIF]
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The material described by Fe2TiO5 crystallizes in the monoclinic C2/c space group. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with six equivalent Fe(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. Fe(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form distorted FeO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ti(1) and two equivalent Fe(1) atoms to form distorted OTi2Fe2 trigonal pyramids that share corners with two equivalent O(1)Ti2Fe2 trigonal pyramids, corners with two equivalent O(2)TiFe3 trigonal pyramids, and edges with four equivalent O(2)TiFe3 trigonal pyramids. In the second O site, O(2) is bonded to one Ti(1) and three equivalent Fe(1) atoms to form distorted OTiFe3 trigonal pyramids that share  a cornercorner with one O(1)Ti2Fe2 trigonal pyramid, corners with three equivalent O(2)TiFe3 trigonal pyramids, edges with two equivalent O(1)Ti2Fe2 trigonal pyramids, and edges with two equivalent O(2)TiFe3 trigonal pyramids. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ti(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_TiFe2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.725
_cell_length_b   5.725
_cell_length_c   7.169
_cell_angle_alpha   70.870
_cell_angle_beta   70.870
_cell_angle_gamma   52.745
_symmetry_Int_Tables_number   1
_cell_volume   174.092
_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  0.000  0.000  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.363  0.371  0.226  1.0
  Fe  Fe3  1  0.629  0.637  0.274  1.0
  Fe  Fe4  1  0.637  0.629  0.774  1.0
  Fe  Fe5  1  0.371  0.363  0.726  1.0
  O  O6  1  0.191  0.809  0.750  1.0
  O  O7  1  0.809  0.191  0.250  1.0
  O  O8  1  0.588  0.251  0.948  1.0
  O  O9  1  0.749  0.412  0.552  1.0
  O  O10  1  0.412  0.749  0.052  1.0
  O  O11  1  0.251  0.588  0.448  1.0
  O  O12  1  0.035  0.332  0.850  1.0
  O  O13  1  0.668  0.965  0.650  1.0
  O  O14  1  0.965  0.668  0.150  1.0
  O  O15  1  0.332  0.035  0.350  1.0
[/CIF]
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