The material described by FeTiTaO6 is Rutile-derived structured and crystallizes in the tetragonal P4_2nm 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 four equivalent Ta(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  an edgeedge with one Ta(1)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. Ta(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TaO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ta(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ta(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ta(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_TaTiFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.709
_cell_length_b   4.709
_cell_length_c   9.091
_cell_angle_alpha   89.994
_cell_angle_beta   89.998
_cell_angle_gamma   89.995
_symmetry_Int_Tables_number   1
_cell_volume   201.622
_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
  Fe  Fe0  1  0.500  0.500  0.832  1.0
  Fe  Fe1  1  1.000  1.000  0.332  1.0
  O  O2  1  0.193  0.193  0.835  1.0
  O  O3  1  0.807  0.807  0.835  1.0
  O  O4  1  0.307  0.693  0.335  1.0
  O  O5  1  0.693  0.308  0.335  1.0
  O  O6  1  0.200  0.200  0.504  1.0
  O  O7  1  0.800  0.800  0.504  1.0
  O  O8  1  0.300  0.700  0.004  1.0
  O  O9  1  0.700  0.300  0.004  1.0
  O  O10  1  0.197  0.197  0.162  1.0
  O  O11  1  0.803  0.803  0.162  1.0
  O  O12  1  0.303  0.697  0.662  1.0
  O  O13  1  0.697  0.303  0.662  1.0
  Ta  Ta14  1  0.500  0.500  0.166  1.0
  Ta  Ta15  1  0.000  0.000  0.666  1.0
  Ti  Ti16  1  0.500  0.500  0.501  1.0
  Ti  Ti17  1  1.000  1.000  0.001  1.0
[/CIF]
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The material described by FeTiTaO6 is Rutile-derived structured and crystallizes in the tetragonal P4_2nm 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 four equivalent Ta(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  an edgeedge with one Ta(1)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. Ta(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TaO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ta(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ta(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ta(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_TaTiFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.709
_cell_length_b   4.709
_cell_length_c   9.091
_cell_angle_alpha   89.994
_cell_angle_beta   89.998
_cell_angle_gamma   89.995
_symmetry_Int_Tables_number   1
_cell_volume   201.622
_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
  Fe  Fe0  1  0.500  0.500  0.832  1.0
  Fe  Fe1  1  1.000  1.000  0.332  1.0
  O  O2  1  0.193  0.193  0.835  1.0
  O  O3  1  0.807  0.807  0.835  1.0
  O  O4  1  0.307  0.693  0.335  1.0
  O  O5  1  0.693  0.308  0.335  1.0
  O  O6  1  0.200  0.200  0.504  1.0
  O  O7  1  0.800  0.800  0.504  1.0
  O  O8  1  0.300  0.700  0.004  1.0
  O  O9  1  0.700  0.300  0.004  1.0
  O  O10  1  0.197  0.197  0.162  1.0
  O  O11  1  0.803  0.803  0.162  1.0
  O  O12  1  0.303  0.697  0.662  1.0
  O  O13  1  0.697  0.303  0.662  1.0
  Ta  Ta14  1  0.500  0.500  0.166  1.0
  Ta  Ta15  1  0.000  0.000  0.666  1.0
  Ti  Ti16  1  0.500  0.500  0.501  1.0
  Ti  Ti17  1  1.000  1.000  0.001  1.0
[/CIF]
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