The material structure described by Ta4FeCoO12 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form TaO6 octahedra that share corners with four equivalent Ta(2)O6 octahedra, corners with four equivalent Co(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 42-52°. In the second Ta site, Ta(2) is bonded to two equivalent O(1), two equivalent O(3), 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,  an edgeedge with one Ta(2)O6 octahedra, and  an edgeedge with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form FeO6 octahedra that share corners with eight equivalent Ta(2)O6 octahedra and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. Co(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with eight equivalent Ta(1)O6 octahedra and edges with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Ta(2) and one Fe(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Ta(1) and one Co(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(2), and one Co(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(2), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta4FeCoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.817
_cell_length_b   4.817
_cell_length_c   9.240
_cell_angle_alpha   90.011
_cell_angle_beta   90.008
_cell_angle_gamma   90.151
_symmetry_Int_Tables_number   1
_cell_volume   214.368
_cell_formula_units_Z   1
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
  Co  Co0  1  1.000  1.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  O  O2  1  0.812  0.812  0.500  1.0
  O  O3  1  0.188  0.188  0.500  1.0
  O  O4  1  0.688  0.312  1.000  1.0
  O  O5  1  0.312  0.688  0.000  1.0
  O  O6  1  0.795  0.795  0.823  1.0
  O  O7  1  0.205  0.205  0.823  1.0
  O  O8  1  0.205  0.205  0.177  1.0
  O  O9  1  0.795  0.795  0.177  1.0
  O  O10  1  0.707  0.293  0.319  1.0
  O  O11  1  0.293  0.707  0.319  1.0
  O  O12  1  0.293  0.707  0.681  1.0
  O  O13  1  0.707  0.293  0.681  1.0
  Ta  Ta14  1  0.500  0.500  0.832  1.0
  Ta  Ta15  1  0.500  0.500  0.168  1.0
  Ta  Ta16  1  1.000  0.000  0.330  1.0
  Ta  Ta17  1  0.000  1.000  0.670  1.0
[/CIF]
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The material structure described by Ta4FeCoO12 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form TaO6 octahedra that share corners with four equivalent Ta(2)O6 octahedra, corners with four equivalent Co(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 42-52°. In the second Ta site, Ta(2) is bonded to two equivalent O(1), two equivalent O(3), 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,  an edgeedge with one Ta(2)O6 octahedra, and  an edgeedge with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form FeO6 octahedra that share corners with eight equivalent Ta(2)O6 octahedra and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. Co(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with eight equivalent Ta(1)O6 octahedra and edges with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Ta(2) and one Fe(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Ta(1) and one Co(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(2), and one Co(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(2), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta4FeCoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.817
_cell_length_b   4.817
_cell_length_c   9.240
_cell_angle_alpha   90.011
_cell_angle_beta   90.008
_cell_angle_gamma   90.151
_symmetry_Int_Tables_number   1
_cell_volume   214.368
_cell_formula_units_Z   1
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
  Co  Co0  1  1.000  1.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  O  O2  1  0.812  0.812  0.500  1.0
  O  O3  1  0.188  0.188  0.500  1.0
  O  O4  1  0.688  0.312  1.000  1.0
  O  O5  1  0.312  0.688  0.000  1.0
  O  O6  1  0.795  0.795  0.823  1.0
  O  O7  1  0.205  0.205  0.823  1.0
  O  O8  1  0.205  0.205  0.177  1.0
  O  O9  1  0.795  0.795  0.177  1.0
  O  O10  1  0.707  0.293  0.319  1.0
  O  O11  1  0.293  0.707  0.319  1.0
  O  O12  1  0.293  0.707  0.681  1.0
  O  O13  1  0.707  0.293  0.681  1.0
  Ta  Ta14  1  0.500  0.500  0.832  1.0
  Ta  Ta15  1  0.500  0.500  0.168  1.0
  Ta  Ta16  1  1.000  0.000  0.330  1.0
  Ta  Ta17  1  0.000  1.000  0.670  1.0
[/CIF]
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