The material structure described by FeTaO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. Ta(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form TaO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. Fe(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. There are four 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 trigonal planar geometry to one Ta(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ta(1) and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Ta(1) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.106
_cell_length_b   5.679
_cell_length_c   9.384
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   272.121
_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  0.738  0.591  0.627  1.0
  Ta  Ta1  1  0.738  0.091  0.873  1.0
  Ta  Ta2  1  0.238  0.909  0.127  1.0
  Ta  Ta3  1  0.238  0.409  0.373  1.0
  Fe  Fe4  1  0.250  0.420  0.877  1.0
  Fe  Fe5  1  0.750  0.580  0.123  1.0
  Fe  Fe6  1  0.750  0.080  0.377  1.0
  Fe  Fe7  1  0.250  0.920  0.623  1.0
  O  O8  1  0.916  0.875  0.740  1.0
  O  O9  1  0.427  0.636  0.739  1.0
  O  O10  1  0.916  0.375  0.760  1.0
  O  O11  1  0.427  0.136  0.761  1.0
  O  O12  1  0.588  0.362  0.987  1.0
  O  O13  1  0.079  0.130  0.990  1.0
  O  O14  1  0.579  0.870  0.010  1.0
  O  O15  1  0.088  0.638  0.013  1.0
  O  O16  1  0.416  0.625  0.240  1.0
  O  O17  1  0.927  0.864  0.239  1.0
  O  O18  1  0.927  0.364  0.261  1.0
  O  O19  1  0.416  0.125  0.260  1.0
  O  O20  1  0.088  0.138  0.487  1.0
  O  O21  1  0.579  0.370  0.490  1.0
  O  O22  1  0.079  0.630  0.510  1.0
  O  O23  1  0.588  0.862  0.513  1.0
[/CIF]
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The material structure described by FeTaO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. Ta(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form TaO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. Fe(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. There are four 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 trigonal planar geometry to one Ta(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ta(1) and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Ta(1) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.106
_cell_length_b   5.679
_cell_length_c   9.384
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   272.121
_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  0.738  0.591  0.627  1.0
  Ta  Ta1  1  0.738  0.091  0.873  1.0
  Ta  Ta2  1  0.238  0.909  0.127  1.0
  Ta  Ta3  1  0.238  0.409  0.373  1.0
  Fe  Fe4  1  0.250  0.420  0.877  1.0
  Fe  Fe5  1  0.750  0.580  0.123  1.0
  Fe  Fe6  1  0.750  0.080  0.377  1.0
  Fe  Fe7  1  0.250  0.920  0.623  1.0
  O  O8  1  0.916  0.875  0.740  1.0
  O  O9  1  0.427  0.636  0.739  1.0
  O  O10  1  0.916  0.375  0.760  1.0
  O  O11  1  0.427  0.136  0.761  1.0
  O  O12  1  0.588  0.362  0.987  1.0
  O  O13  1  0.079  0.130  0.990  1.0
  O  O14  1  0.579  0.870  0.010  1.0
  O  O15  1  0.088  0.638  0.013  1.0
  O  O16  1  0.416  0.625  0.240  1.0
  O  O17  1  0.927  0.864  0.239  1.0
  O  O18  1  0.927  0.364  0.261  1.0
  O  O19  1  0.416  0.125  0.260  1.0
  O  O20  1  0.088  0.138  0.487  1.0
  O  O21  1  0.579  0.370  0.490  1.0
  O  O22  1  0.079  0.630  0.510  1.0
  O  O23  1  0.588  0.862  0.513  1.0
[/CIF]
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