The material structure described by FeTaO4 is Hydrophilite-derived structured and crystallizes in the tetragonal I4_1md space group. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form TaO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Ta(2)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second Ta site, Ta(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Ta(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)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 47-51°. In the third Ta site, Ta(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form TaO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Ta(2)O6 octahedra, corners with two equivalent Ta(3)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Ta(2)O6 octahedra, and  an edgeedge with one Ta(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Ta(2)O6 octahedra, corners with two equivalent Ta(3)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Ta(1)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the third Fe site, Fe(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Ta(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  an edgeedge with one Ta(3)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a distorted trigonal planar geometry to one Ta(2), one Ta(3), and one Fe(1) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(2), and one Fe(1) atom. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to one Ta(3), one Fe(1), and one Fe(3) atom. In the fourth O site, O(3) is bonded in a distorted trigonal planar geometry to one Ta(3), one Fe(2), and one Fe(3) atom. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ta(1), one Fe(2), and one Fe(3) atom. In the sixth O site, O(5) is bonded in a trigonal planar geometry to one Ta(1), one Ta(2), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.373
_cell_length_b   10.373
_cell_length_c   10.373
_cell_angle_alpha   142.328
_cell_angle_beta   142.328
_cell_angle_gamma   54.335
_symmetry_Int_Tables_number   1
_cell_volume   414.070
_cell_formula_units_Z   6
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
  Ta  Ta0  1  0.090  0.590  0.500  1.0
  Ta  Ta1  1  0.168  0.168  0.000  1.0
  Ta  Ta2  1  0.827  0.827  0.000  1.0
  Ta  Ta3  1  0.340  0.340  0.000  1.0
  Ta  Ta4  1  0.577  0.077  0.500  1.0
  Ta  Ta5  1  0.918  0.418  0.500  1.0
  Fe  Fe6  1  0.998  0.998  0.000  1.0
  Fe  Fe7  1  0.254  0.754  0.500  1.0
  Fe  Fe8  1  0.414  0.914  0.500  1.0
  Fe  Fe9  1  0.504  0.504  0.000  1.0
  Fe  Fe10  1  0.664  0.664  0.000  1.0
  Fe  Fe11  1  0.748  0.248  0.500  1.0
  O  O12  1  0.085  0.283  0.198  1.0
  O  O13  1  0.303  0.002  0.301  1.0
  O  O14  1  0.133  0.833  0.299  1.0
  O  O15  1  0.534  0.833  0.701  1.0
  O  O16  1  0.361  0.665  0.696  1.0
  O  O17  1  0.033  0.335  0.698  1.0
  O  O18  1  0.701  0.002  0.699  1.0
  O  O19  1  0.192  0.500  0.692  1.0
  O  O20  1  0.250  0.058  0.808  1.0
  O  O21  1  0.752  0.553  0.801  1.0
  O  O22  1  0.583  0.383  0.799  1.0
  O  O23  1  0.415  0.219  0.804  1.0
  O  O24  1  0.085  0.887  0.802  1.0
  O  O25  1  0.415  0.611  0.196  1.0
  O  O26  1  0.583  0.784  0.201  1.0
  O  O27  1  0.915  0.114  0.200  1.0
  O  O28  1  0.752  0.951  0.199  1.0
  O  O29  1  0.250  0.442  0.192  1.0
  O  O30  1  0.808  0.500  0.308  1.0
  O  O31  1  0.969  0.665  0.304  1.0
  O  O32  1  0.465  0.165  0.300  1.0
  O  O33  1  0.637  0.335  0.302  1.0
  O  O34  1  0.864  0.165  0.700  1.0
  O  O35  1  0.915  0.715  0.800  1.0
[/CIF]
.
The material structure described by FeTaO4 is Hydrophilite-derived structured and crystallizes in the tetragonal I4_1md space group. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form TaO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Ta(2)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second Ta site, Ta(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Ta(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)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 47-51°. In the third Ta site, Ta(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form TaO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Ta(2)O6 octahedra, corners with two equivalent Ta(3)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Ta(2)O6 octahedra, and  an edgeedge with one Ta(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Ta(2)O6 octahedra, corners with two equivalent Ta(3)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Ta(1)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the third Fe site, Fe(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Ta(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  an edgeedge with one Ta(3)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a distorted trigonal planar geometry to one Ta(2), one Ta(3), and one Fe(1) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(2), and one Fe(1) atom. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to one Ta(3), one Fe(1), and one Fe(3) atom. In the fourth O site, O(3) is bonded in a distorted trigonal planar geometry to one Ta(3), one Fe(2), and one Fe(3) atom. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ta(1), one Fe(2), and one Fe(3) atom. In the sixth O site, O(5) is bonded in a trigonal planar geometry to one Ta(1), one Ta(2), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.373
_cell_length_b   10.373
_cell_length_c   10.373
_cell_angle_alpha   142.328
_cell_angle_beta   142.328
_cell_angle_gamma   54.335
_symmetry_Int_Tables_number   1
_cell_volume   414.070
_cell_formula_units_Z   6
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
  Ta  Ta0  1  0.090  0.590  0.500  1.0
  Ta  Ta1  1  0.168  0.168  0.000  1.0
  Ta  Ta2  1  0.827  0.827  0.000  1.0
  Ta  Ta3  1  0.340  0.340  0.000  1.0
  Ta  Ta4  1  0.577  0.077  0.500  1.0
  Ta  Ta5  1  0.918  0.418  0.500  1.0
  Fe  Fe6  1  0.998  0.998  0.000  1.0
  Fe  Fe7  1  0.254  0.754  0.500  1.0
  Fe  Fe8  1  0.414  0.914  0.500  1.0
  Fe  Fe9  1  0.504  0.504  0.000  1.0
  Fe  Fe10  1  0.664  0.664  0.000  1.0
  Fe  Fe11  1  0.748  0.248  0.500  1.0
  O  O12  1  0.085  0.283  0.198  1.0
  O  O13  1  0.303  0.002  0.301  1.0
  O  O14  1  0.133  0.833  0.299  1.0
  O  O15  1  0.534  0.833  0.701  1.0
  O  O16  1  0.361  0.665  0.696  1.0
  O  O17  1  0.033  0.335  0.698  1.0
  O  O18  1  0.701  0.002  0.699  1.0
  O  O19  1  0.192  0.500  0.692  1.0
  O  O20  1  0.250  0.058  0.808  1.0
  O  O21  1  0.752  0.553  0.801  1.0
  O  O22  1  0.583  0.383  0.799  1.0
  O  O23  1  0.415  0.219  0.804  1.0
  O  O24  1  0.085  0.887  0.802  1.0
  O  O25  1  0.415  0.611  0.196  1.0
  O  O26  1  0.583  0.784  0.201  1.0
  O  O27  1  0.915  0.114  0.200  1.0
  O  O28  1  0.752  0.951  0.199  1.0
  O  O29  1  0.250  0.442  0.192  1.0
  O  O30  1  0.808  0.500  0.308  1.0
  O  O31  1  0.969  0.665  0.304  1.0
  O  O32  1  0.465  0.165  0.300  1.0
  O  O33  1  0.637  0.335  0.302  1.0
  O  O34  1  0.864  0.165  0.700  1.0
  O  O35  1  0.915  0.715  0.800  1.0
[/CIF]
.