The material described by FeTaO4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pbcn space group. Ta(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra, corners with six equivalent Fe(1)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra,  an edgeedge with one Ta(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ta(1) and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ta(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_TaFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.562
_cell_length_b   11.837
_cell_length_c   4.949
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   267.222
_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
  Ta  Ta0  1  1.000  0.172  0.250  1.0
  Ta  Ta1  1  0.000  0.828  0.750  1.0
  Ta  Ta2  1  0.500  0.672  0.250  1.0
  Ta  Ta3  1  0.500  0.328  0.750  1.0
  Fe  Fe4  1  0.500  0.067  0.750  1.0
  Fe  Fe5  1  0.500  0.933  0.250  1.0
  Fe  Fe6  1  1.000  0.433  0.250  1.0
  Fe  Fe7  1  0.000  0.567  0.750  1.0
  O  O8  1  0.230  0.308  0.072  1.0
  O  O9  1  0.230  0.692  0.572  1.0
  O  O10  1  0.270  0.192  0.572  1.0
  O  O11  1  0.270  0.808  0.072  1.0
  O  O12  1  0.730  0.192  0.928  1.0
  O  O13  1  0.730  0.808  0.428  1.0
  O  O14  1  0.770  0.308  0.428  1.0
  O  O15  1  0.770  0.692  0.928  1.0
  O  O16  1  0.245  0.438  0.585  1.0
  O  O17  1  0.245  0.562  0.085  1.0
  O  O18  1  0.255  0.062  0.085  1.0
  O  O19  1  0.255  0.938  0.585  1.0
  O  O20  1  0.745  0.062  0.415  1.0
  O  O21  1  0.745  0.938  0.915  1.0
  O  O22  1  0.755  0.562  0.415  1.0
  O  O23  1  0.755  0.438  0.915  1.0
[/CIF]
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The material described by FeTaO4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pbcn space group. Ta(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra, corners with six equivalent Fe(1)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra,  an edgeedge with one Ta(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ta(1) and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ta(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_TaFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.562
_cell_length_b   11.837
_cell_length_c   4.949
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   267.222
_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
  Ta  Ta0  1  1.000  0.172  0.250  1.0
  Ta  Ta1  1  0.000  0.828  0.750  1.0
  Ta  Ta2  1  0.500  0.672  0.250  1.0
  Ta  Ta3  1  0.500  0.328  0.750  1.0
  Fe  Fe4  1  0.500  0.067  0.750  1.0
  Fe  Fe5  1  0.500  0.933  0.250  1.0
  Fe  Fe6  1  1.000  0.433  0.250  1.0
  Fe  Fe7  1  0.000  0.567  0.750  1.0
  O  O8  1  0.230  0.308  0.072  1.0
  O  O9  1  0.230  0.692  0.572  1.0
  O  O10  1  0.270  0.192  0.572  1.0
  O  O11  1  0.270  0.808  0.072  1.0
  O  O12  1  0.730  0.192  0.928  1.0
  O  O13  1  0.730  0.808  0.428  1.0
  O  O14  1  0.770  0.308  0.428  1.0
  O  O15  1  0.770  0.692  0.928  1.0
  O  O16  1  0.245  0.438  0.585  1.0
  O  O17  1  0.245  0.562  0.085  1.0
  O  O18  1  0.255  0.062  0.085  1.0
  O  O19  1  0.255  0.938  0.585  1.0
  O  O20  1  0.745  0.062  0.415  1.0
  O  O21  1  0.745  0.938  0.915  1.0
  O  O22  1  0.755  0.562  0.415  1.0
  O  O23  1  0.755  0.438  0.915  1.0
[/CIF]
.