The compound described by CaFeTi2O6 crystallizes in the tetragonal P4_2/nmc space group. Ca(1) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(3) atoms. 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 six equivalent Ti(1)O6 octahedra and corners with two equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-37°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent O(2) atoms to form distorted FeO4 tetrahedra that share corners with eight equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 73°. In the second Fe site, Fe(2) is bonded in a square co-planar geometry to four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1), two equivalent Ti(1), and one Fe(2) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ti(1) atoms. In the third O site, O(2) is bonded to one Ca(1), two equivalent Ti(1), and one Fe(1) atom to form distorted corner-sharing OCaTi2Fe tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaTi2FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.574
_cell_length_b   7.574
_cell_length_c   7.626
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   437.438
_cell_formula_units_Z   4
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
  Ca  Ca0  1  0.000  0.500  0.028  1.0
  Ca  Ca1  1  0.000  0.500  0.528  1.0
  Ca  Ca2  1  0.500  0.000  0.472  1.0
  Ca  Ca3  1  0.500  0.000  0.972  1.0
  Ti  Ti4  1  0.750  0.250  0.250  1.0
  Ti  Ti5  1  0.250  0.250  0.250  1.0
  Ti  Ti6  1  0.750  0.750  0.250  1.0
  Ti  Ti7  1  0.250  0.750  0.250  1.0
  Ti  Ti8  1  0.750  0.250  0.750  1.0
  Ti  Ti9  1  0.250  0.250  0.750  1.0
  Ti  Ti10  1  0.750  0.750  0.750  1.0
  Ti  Ti11  1  0.250  0.750  0.750  1.0
  Fe  Fe12  1  0.000  0.000  0.000  1.0
  Fe  Fe13  1  0.500  0.500  0.500  1.0
  Fe  Fe14  1  0.000  0.000  0.500  1.0
  Fe  Fe15  1  0.500  0.500  0.000  1.0
  O  O16  1  0.000  0.695  0.787  1.0
  O  O17  1  0.000  0.305  0.787  1.0
  O  O18  1  0.195  0.500  0.287  1.0
  O  O19  1  0.805  0.500  0.287  1.0
  O  O20  1  0.500  0.805  0.713  1.0
  O  O21  1  0.500  0.195  0.713  1.0
  O  O22  1  0.305  0.000  0.213  1.0
  O  O23  1  0.695  0.000  0.213  1.0
  O  O24  1  0.293  0.500  0.680  1.0
  O  O25  1  0.707  0.500  0.680  1.0
  O  O26  1  0.000  0.793  0.180  1.0
  O  O27  1  0.000  0.207  0.180  1.0
  O  O28  1  0.207  0.000  0.820  1.0
  O  O29  1  0.793  0.000  0.820  1.0
  O  O30  1  0.500  0.707  0.320  1.0
  O  O31  1  0.500  0.293  0.320  1.0
  O  O32  1  0.693  0.693  0.000  1.0
  O  O33  1  0.307  0.693  0.000  1.0
  O  O34  1  0.693  0.307  0.000  1.0
  O  O35  1  0.307  0.307  0.000  1.0
  O  O36  1  0.193  0.193  0.500  1.0
  O  O37  1  0.807  0.193  0.500  1.0
  O  O38  1  0.193  0.807  0.500  1.0
  O  O39  1  0.807  0.807  0.500  1.0
[/CIF]
.
The compound described by CaFeTi2O6 crystallizes in the tetragonal P4_2/nmc space group. Ca(1) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(3) atoms. 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 six equivalent Ti(1)O6 octahedra and corners with two equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-37°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent O(2) atoms to form distorted FeO4 tetrahedra that share corners with eight equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 73°. In the second Fe site, Fe(2) is bonded in a square co-planar geometry to four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1), two equivalent Ti(1), and one Fe(2) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ti(1) atoms. In the third O site, O(2) is bonded to one Ca(1), two equivalent Ti(1), and one Fe(1) atom to form distorted corner-sharing OCaTi2Fe tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaTi2FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.574
_cell_length_b   7.574
_cell_length_c   7.626
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   437.438
_cell_formula_units_Z   4
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
  Ca  Ca0  1  0.000  0.500  0.028  1.0
  Ca  Ca1  1  0.000  0.500  0.528  1.0
  Ca  Ca2  1  0.500  0.000  0.472  1.0
  Ca  Ca3  1  0.500  0.000  0.972  1.0
  Ti  Ti4  1  0.750  0.250  0.250  1.0
  Ti  Ti5  1  0.250  0.250  0.250  1.0
  Ti  Ti6  1  0.750  0.750  0.250  1.0
  Ti  Ti7  1  0.250  0.750  0.250  1.0
  Ti  Ti8  1  0.750  0.250  0.750  1.0
  Ti  Ti9  1  0.250  0.250  0.750  1.0
  Ti  Ti10  1  0.750  0.750  0.750  1.0
  Ti  Ti11  1  0.250  0.750  0.750  1.0
  Fe  Fe12  1  0.000  0.000  0.000  1.0
  Fe  Fe13  1  0.500  0.500  0.500  1.0
  Fe  Fe14  1  0.000  0.000  0.500  1.0
  Fe  Fe15  1  0.500  0.500  0.000  1.0
  O  O16  1  0.000  0.695  0.787  1.0
  O  O17  1  0.000  0.305  0.787  1.0
  O  O18  1  0.195  0.500  0.287  1.0
  O  O19  1  0.805  0.500  0.287  1.0
  O  O20  1  0.500  0.805  0.713  1.0
  O  O21  1  0.500  0.195  0.713  1.0
  O  O22  1  0.305  0.000  0.213  1.0
  O  O23  1  0.695  0.000  0.213  1.0
  O  O24  1  0.293  0.500  0.680  1.0
  O  O25  1  0.707  0.500  0.680  1.0
  O  O26  1  0.000  0.793  0.180  1.0
  O  O27  1  0.000  0.207  0.180  1.0
  O  O28  1  0.207  0.000  0.820  1.0
  O  O29  1  0.793  0.000  0.820  1.0
  O  O30  1  0.500  0.707  0.320  1.0
  O  O31  1  0.500  0.293  0.320  1.0
  O  O32  1  0.693  0.693  0.000  1.0
  O  O33  1  0.307  0.693  0.000  1.0
  O  O34  1  0.693  0.307  0.000  1.0
  O  O35  1  0.307  0.307  0.000  1.0
  O  O36  1  0.193  0.193  0.500  1.0
  O  O37  1  0.807  0.193  0.500  1.0
  O  O38  1  0.193  0.807  0.500  1.0
  O  O39  1  0.807  0.807  0.500  1.0
[/CIF]
.