The material structure described by Ti(FeO2)3 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) and three equivalent O(10) atoms to form TiO6 octahedra that share corners with three equivalent Fe(10)O6 octahedra, corners with three equivalent Fe(7)O6 octahedra, corners with three equivalent Fe(8)O6 octahedra, edges with three equivalent Fe(9)O6 octahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. In the second Ti site, Ti(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form TiO6 octahedra that share corners with three equivalent Fe(10)O6 octahedra, corners with three equivalent Fe(12)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(11)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-58°. In the third Ti site, Ti(3) is bonded to three equivalent O(4) and three equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent Fe(12)O6 octahedra, corners with three equivalent Fe(14)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, edges with three equivalent Fe(13)O6 octahedra, and  a faceface with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-58°. In the fourth Ti site, Ti(4) is bonded to three equivalent O(6) and three equivalent O(7) atoms to form TiO6 octahedra that share corners with three equivalent Fe(14)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra, edges with three equivalent Fe(15)O6 octahedra, and  a faceface with one Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. In the fifth Ti site, Ti(5) is bonded to three equivalent O(8) and three equivalent O(9) atoms to form TiO6 octahedra that share corners with three equivalent Fe(6)O6 octahedra, corners with three equivalent Fe(7)O6 octahedra, corners with three equivalent Fe(8)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and  a faceface with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. There are fifteen inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(8) and three equivalent O(9) atoms to form distorted FeO6 octahedra that share corners with three equivalent Fe(5)O6 octahedra, corners with three equivalent Fe(6)O6 octahedra, corners with three equivalent Fe(7)O6 octahedra, edges with three equivalent Ti(5)O6 octahedra, and  a faceface with one Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. In the second Fe site, Fe(2) is bonded to three equivalent O(10) and three equivalent O(2) atoms to form distorted FeO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Fe(11)O6 octahedra, corners with three equivalent Fe(9)O6 octahedra, edges with three equivalent Fe(10)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-58°. In the third Fe site, Fe(3) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Fe(11)O6 octahedra, corners with three equivalent Fe(13)O6 octahedra, edges with three equivalent Fe(12)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-58°. In the fourth Fe site, Fe(4) is bonded to three equivalent O(5) and three equivalent O(6) atoms to form distorted FeO6 octahedra that share corners with three equivalent Ti(4)O6 octahedra, corners with three equivalent Fe(13)O6 octahedra, corners with three equivalent Fe(15)O6 octahedra, edges with three equivalent Fe(14)O6 octahedra, and  a faceface with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-57°. In the fifth Fe site, Fe(5) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form distorted FeO6 octahedra that share corners with three equivalent Ti(4)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(15)O6 octahedra, edges with three equivalent Fe(6)O6 octahedra, and  a faceface with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-62°. In the sixth Fe site, Fe(6) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form distorted FeO6 octahedra that share corners with three equivalent Ti(5)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(15)O6 octahedra, edges with three equivalent Fe(5)O6 octahedra, and  a faceface with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-62°. In the seventh Fe site, Fe(7) is bonded to three equivalent O(1) and three equivalent O(9) atoms to form FeO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(8)O6 octahedra, and  a faceface with one Fe(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. In the eighth Fe site, Fe(8) is bonded to three equivalent O(1) and three equivalent O(9) atoms to form FeO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra, corners with three equivalent Fe(9)O6 octahedra, edges with three equivalent Fe(7)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. In the ninth Fe site, Fe(9) is bonded to three equivalent O(1) and three equivalent O(10) atoms to form distorted FeO6 octahedra that share corners with three equivalent Fe(10)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(8)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  a faceface with one Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-62°. In the tenth Fe site, Fe(10) is bonded to three equivalent O(10) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Fe(9)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and  a faceface with one Fe(11)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-62°. In the eleventh Fe site, Fe(11) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form distorted FeO6 octahedra that share corners with three equivalent Fe(12)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and  a faceface with one Fe(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-62°. In the twelfth Fe site, Fe(12) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Fe(11)O6 octahedra, edges with three equivalent Fe(3)O6 octahedra, and  a faceface with one Fe(13)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-62°. In the thirteenth Fe site, Fe(13) is bonded to three equivalent O(4) and three equivalent O(5) atoms to form distorted FeO6 octahedra that share corners with three equivalent Fe(14)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, edges with three equivalent Ti(3)O6 octahedra, and  a faceface with one Fe(12)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-61°. In the fourteenth Fe site, Fe(14) is bonded to three equivalent O(5) and three equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra, corners with three equivalent Fe(13)O6 octahedra, edges with three equivalent Fe(4)O6 octahedra, and  a faceface with one Fe(15)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. In the fifteenth Fe site, Fe(15) is bonded to three equivalent O(6) and three equivalent O(7) atoms to form distorted FeO6 octahedra that share corners with three equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra, corners with three equivalent Fe(6)O6 octahedra, edges with three equivalent Ti(4)O6 octahedra, and  a faceface with one Fe(14)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Ti(1), one Fe(7), one Fe(8), and one Fe(9) atom to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the second O site, O(2) is bonded to one Ti(2), one Fe(10), one Fe(11), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the third O site, O(3) is bonded to one Ti(2), one Fe(11), one Fe(12), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Ti(3), one Fe(12), one Fe(13), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the fifth O site, O(5) is bonded to one Ti(3), one Fe(13), one Fe(14), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the sixth O site, O(6) is bonded to one Ti(4), one Fe(14), one Fe(15), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the seventh O site, O(7) is bonded to one Ti(4), one Fe(15), one Fe(5), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the eighth O site, O(8) is bonded to one Ti(5), one Fe(1), one Fe(5), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the ninth O site, O(9) is bonded to one Ti(5), one Fe(1), one Fe(7), and one Fe(8) atom to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the tenth O site, O(10) is bonded to one Ti(1), one Fe(10), one Fe(2), and one Fe(9) atom to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti(FeO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   23.491
_cell_length_b   23.491
_cell_length_c   23.491
_cell_angle_alpha   12.550
_cell_angle_beta   12.550
_cell_angle_gamma   12.550
_symmetry_Int_Tables_number   1
_cell_volume   532.156
_cell_formula_units_Z   5
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  0.229  0.229  0.229  1.0
  Ti  Ti1  1  0.630  0.630  0.630  1.0
  Ti  Ti2  1  0.030  0.030  0.030  1.0
  Ti  Ti3  1  0.430  0.430  0.430  1.0
  Ti  Ti4  1  0.170  0.170  0.170  1.0
  Fe  Fe5  1  0.829  0.829  0.829  1.0
  Fe  Fe6  1  0.271  0.271  0.271  1.0
  Fe  Fe7  1  0.671  0.671  0.671  1.0
  Fe  Fe8  1  0.071  0.071  0.071  1.0
  Fe  Fe9  1  0.129  0.129  0.129  1.0
  Fe  Fe10  1  0.471  0.471  0.471  1.0
  Fe  Fe11  1  0.530  0.530  0.530  1.0
  Fe  Fe12  1  0.870  0.870  0.870  1.0
  Fe  Fe13  1  0.571  0.571  0.571  1.0
  Fe  Fe14  1  0.929  0.929  0.929  1.0
  Fe  Fe15  1  0.971  0.971  0.971  1.0
  Fe  Fe16  1  0.329  0.329  0.329  1.0
  Fe  Fe17  1  0.371  0.371  0.371  1.0
  Fe  Fe18  1  0.729  0.729  0.729  1.0
  Fe  Fe19  1  0.771  0.771  0.771  1.0
  O  O20  1  0.872  0.241  0.537  1.0
  O  O21  1  0.643  0.935  0.272  1.0
  O  O22  1  0.272  0.643  0.935  1.0
  O  O23  1  0.644  0.352  0.953  1.0
  O  O24  1  0.043  0.336  0.672  1.0
  O  O25  1  0.672  0.043  0.336  1.0
  O  O26  1  0.045  0.751  0.353  1.0
  O  O27  1  0.736  0.073  0.441  1.0
  O  O28  1  0.441  0.736  0.073  1.0
  O  O29  1  0.073  0.441  0.736  1.0
  O  O30  1  0.750  0.448  0.151  1.0
  O  O31  1  0.448  0.151  0.750  1.0
  O  O32  1  0.154  0.449  0.849  1.0
  O  O33  1  0.849  0.154  0.449  1.0
  O  O34  1  0.449  0.849  0.154  1.0
  O  O35  1  0.528  0.160  0.862  1.0
  O  O36  1  0.160  0.862  0.528  1.0
  O  O37  1  0.862  0.528  0.160  1.0
  O  O38  1  0.537  0.872  0.241  1.0
  O  O39  1  0.241  0.537  0.872  1.0
  O  O40  1  0.952  0.553  0.243  1.0
  O  O41  1  0.553  0.243  0.952  1.0
  O  O42  1  0.243  0.952  0.553  1.0
  O  O43  1  0.935  0.272  0.643  1.0
  O  O44  1  0.352  0.953  0.644  1.0
  O  O45  1  0.953  0.644  0.352  1.0
  O  O46  1  0.336  0.672  0.043  1.0
  O  O47  1  0.751  0.353  0.045  1.0
  O  O48  1  0.353  0.045  0.751  1.0
  O  O49  1  0.151  0.750  0.448  1.0
[/CIF]
.
The material structure described by Ti(FeO2)3 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) and three equivalent O(10) atoms to form TiO6 octahedra that share corners with three equivalent Fe(10)O6 octahedra, corners with three equivalent Fe(7)O6 octahedra, corners with three equivalent Fe(8)O6 octahedra, edges with three equivalent Fe(9)O6 octahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. In the second Ti site, Ti(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form TiO6 octahedra that share corners with three equivalent Fe(10)O6 octahedra, corners with three equivalent Fe(12)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(11)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-58°. In the third Ti site, Ti(3) is bonded to three equivalent O(4) and three equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent Fe(12)O6 octahedra, corners with three equivalent Fe(14)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, edges with three equivalent Fe(13)O6 octahedra, and  a faceface with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-58°. In the fourth Ti site, Ti(4) is bonded to three equivalent O(6) and three equivalent O(7) atoms to form TiO6 octahedra that share corners with three equivalent Fe(14)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra, edges with three equivalent Fe(15)O6 octahedra, and  a faceface with one Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. In the fifth Ti site, Ti(5) is bonded to three equivalent O(8) and three equivalent O(9) atoms to form TiO6 octahedra that share corners with three equivalent Fe(6)O6 octahedra, corners with three equivalent Fe(7)O6 octahedra, corners with three equivalent Fe(8)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and  a faceface with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. There are fifteen inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(8) and three equivalent O(9) atoms to form distorted FeO6 octahedra that share corners with three equivalent Fe(5)O6 octahedra, corners with three equivalent Fe(6)O6 octahedra, corners with three equivalent Fe(7)O6 octahedra, edges with three equivalent Ti(5)O6 octahedra, and  a faceface with one Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. In the second Fe site, Fe(2) is bonded to three equivalent O(10) and three equivalent O(2) atoms to form distorted FeO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Fe(11)O6 octahedra, corners with three equivalent Fe(9)O6 octahedra, edges with three equivalent Fe(10)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-58°. In the third Fe site, Fe(3) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Fe(11)O6 octahedra, corners with three equivalent Fe(13)O6 octahedra, edges with three equivalent Fe(12)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-58°. In the fourth Fe site, Fe(4) is bonded to three equivalent O(5) and three equivalent O(6) atoms to form distorted FeO6 octahedra that share corners with three equivalent Ti(4)O6 octahedra, corners with three equivalent Fe(13)O6 octahedra, corners with three equivalent Fe(15)O6 octahedra, edges with three equivalent Fe(14)O6 octahedra, and  a faceface with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-57°. In the fifth Fe site, Fe(5) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form distorted FeO6 octahedra that share corners with three equivalent Ti(4)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(15)O6 octahedra, edges with three equivalent Fe(6)O6 octahedra, and  a faceface with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-62°. In the sixth Fe site, Fe(6) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form distorted FeO6 octahedra that share corners with three equivalent Ti(5)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(15)O6 octahedra, edges with three equivalent Fe(5)O6 octahedra, and  a faceface with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-62°. In the seventh Fe site, Fe(7) is bonded to three equivalent O(1) and three equivalent O(9) atoms to form FeO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(8)O6 octahedra, and  a faceface with one Fe(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. In the eighth Fe site, Fe(8) is bonded to three equivalent O(1) and three equivalent O(9) atoms to form FeO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra, corners with three equivalent Fe(9)O6 octahedra, edges with three equivalent Fe(7)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. In the ninth Fe site, Fe(9) is bonded to three equivalent O(1) and three equivalent O(10) atoms to form distorted FeO6 octahedra that share corners with three equivalent Fe(10)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(8)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  a faceface with one Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-62°. In the tenth Fe site, Fe(10) is bonded to three equivalent O(10) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Fe(9)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and  a faceface with one Fe(11)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-62°. In the eleventh Fe site, Fe(11) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form distorted FeO6 octahedra that share corners with three equivalent Fe(12)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and  a faceface with one Fe(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-62°. In the twelfth Fe site, Fe(12) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Fe(11)O6 octahedra, edges with three equivalent Fe(3)O6 octahedra, and  a faceface with one Fe(13)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-62°. In the thirteenth Fe site, Fe(13) is bonded to three equivalent O(4) and three equivalent O(5) atoms to form distorted FeO6 octahedra that share corners with three equivalent Fe(14)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, edges with three equivalent Ti(3)O6 octahedra, and  a faceface with one Fe(12)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-61°. In the fourteenth Fe site, Fe(14) is bonded to three equivalent O(5) and three equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra, corners with three equivalent Fe(13)O6 octahedra, edges with three equivalent Fe(4)O6 octahedra, and  a faceface with one Fe(15)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. In the fifteenth Fe site, Fe(15) is bonded to three equivalent O(6) and three equivalent O(7) atoms to form distorted FeO6 octahedra that share corners with three equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra, corners with three equivalent Fe(6)O6 octahedra, edges with three equivalent Ti(4)O6 octahedra, and  a faceface with one Fe(14)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Ti(1), one Fe(7), one Fe(8), and one Fe(9) atom to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the second O site, O(2) is bonded to one Ti(2), one Fe(10), one Fe(11), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the third O site, O(3) is bonded to one Ti(2), one Fe(11), one Fe(12), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Ti(3), one Fe(12), one Fe(13), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the fifth O site, O(5) is bonded to one Ti(3), one Fe(13), one Fe(14), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the sixth O site, O(6) is bonded to one Ti(4), one Fe(14), one Fe(15), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the seventh O site, O(7) is bonded to one Ti(4), one Fe(15), one Fe(5), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the eighth O site, O(8) is bonded to one Ti(5), one Fe(1), one Fe(5), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the ninth O site, O(9) is bonded to one Ti(5), one Fe(1), one Fe(7), and one Fe(8) atom to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the tenth O site, O(10) is bonded to one Ti(1), one Fe(10), one Fe(2), and one Fe(9) atom to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti(FeO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   23.491
_cell_length_b   23.491
_cell_length_c   23.491
_cell_angle_alpha   12.550
_cell_angle_beta   12.550
_cell_angle_gamma   12.550
_symmetry_Int_Tables_number   1
_cell_volume   532.156
_cell_formula_units_Z   5
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  0.229  0.229  0.229  1.0
  Ti  Ti1  1  0.630  0.630  0.630  1.0
  Ti  Ti2  1  0.030  0.030  0.030  1.0
  Ti  Ti3  1  0.430  0.430  0.430  1.0
  Ti  Ti4  1  0.170  0.170  0.170  1.0
  Fe  Fe5  1  0.829  0.829  0.829  1.0
  Fe  Fe6  1  0.271  0.271  0.271  1.0
  Fe  Fe7  1  0.671  0.671  0.671  1.0
  Fe  Fe8  1  0.071  0.071  0.071  1.0
  Fe  Fe9  1  0.129  0.129  0.129  1.0
  Fe  Fe10  1  0.471  0.471  0.471  1.0
  Fe  Fe11  1  0.530  0.530  0.530  1.0
  Fe  Fe12  1  0.870  0.870  0.870  1.0
  Fe  Fe13  1  0.571  0.571  0.571  1.0
  Fe  Fe14  1  0.929  0.929  0.929  1.0
  Fe  Fe15  1  0.971  0.971  0.971  1.0
  Fe  Fe16  1  0.329  0.329  0.329  1.0
  Fe  Fe17  1  0.371  0.371  0.371  1.0
  Fe  Fe18  1  0.729  0.729  0.729  1.0
  Fe  Fe19  1  0.771  0.771  0.771  1.0
  O  O20  1  0.872  0.241  0.537  1.0
  O  O21  1  0.643  0.935  0.272  1.0
  O  O22  1  0.272  0.643  0.935  1.0
  O  O23  1  0.644  0.352  0.953  1.0
  O  O24  1  0.043  0.336  0.672  1.0
  O  O25  1  0.672  0.043  0.336  1.0
  O  O26  1  0.045  0.751  0.353  1.0
  O  O27  1  0.736  0.073  0.441  1.0
  O  O28  1  0.441  0.736  0.073  1.0
  O  O29  1  0.073  0.441  0.736  1.0
  O  O30  1  0.750  0.448  0.151  1.0
  O  O31  1  0.448  0.151  0.750  1.0
  O  O32  1  0.154  0.449  0.849  1.0
  O  O33  1  0.849  0.154  0.449  1.0
  O  O34  1  0.449  0.849  0.154  1.0
  O  O35  1  0.528  0.160  0.862  1.0
  O  O36  1  0.160  0.862  0.528  1.0
  O  O37  1  0.862  0.528  0.160  1.0
  O  O38  1  0.537  0.872  0.241  1.0
  O  O39  1  0.241  0.537  0.872  1.0
  O  O40  1  0.952  0.553  0.243  1.0
  O  O41  1  0.553  0.243  0.952  1.0
  O  O42  1  0.243  0.952  0.553  1.0
  O  O43  1  0.935  0.272  0.643  1.0
  O  O44  1  0.352  0.953  0.644  1.0
  O  O45  1  0.953  0.644  0.352  1.0
  O  O46  1  0.336  0.672  0.043  1.0
  O  O47  1  0.751  0.353  0.045  1.0
  O  O48  1  0.353  0.045  0.751  1.0
  O  O49  1  0.151  0.750  0.448  1.0
[/CIF]
.