The material described by La4Fe(NiO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(8), one O(9), two equivalent O(11), and two equivalent O(7) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(2), one O(4), one O(7), two equivalent O(12), and two equivalent O(8) atoms. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(1), one O(11), two equivalent O(3), two equivalent O(9), and three equivalent O(5) atoms. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(12), one O(2), two equivalent O(10), two equivalent O(4), and three equivalent O(6) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with six equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-22°. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(7), and one O(8) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. In the second Ni site, Ni(2) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form NiO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra and corners with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. In the third Ni site, Ni(3) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom to form NiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-22°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(3), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(4), one Ni(1), and one Ni(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(1), two equivalent La(3), one Fe(2), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(4), one Fe(1), and one Ni(3) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to three equivalent La(3), one Fe(2), and one Ni(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to three equivalent La(4), one Fe(1), and one Ni(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), one Ni(1), and one Ni(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one La(1), two equivalent La(2), one Ni(1), and one Ni(3) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(3), one Fe(2), and one Ni(2) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(4), one Fe(1), and one Ni(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one La(3), two equivalent La(1), one Ni(1), and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one La(4), two equivalent La(2), one Ni(1), and one Ni(3) atom. is represented by the CIF card [CIF]
data_La4Fe(NiO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.468
_cell_length_b   5.469
_cell_length_c   9.600
_cell_angle_alpha   91.285
_cell_angle_beta   105.882
_cell_angle_gamma   118.657
_symmetry_Int_Tables_number   1
_cell_volume   238.273
_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
  Fe  Fe0  1  1.000  0.500  0.500  1.0
  La  La1  1  0.748  0.373  0.122  1.0
  La  La2  1  0.252  0.627  0.878  1.0
  La  La3  1  0.752  0.878  0.629  1.0
  La  La4  1  0.248  0.122  0.371  1.0
  Ni  Ni5  1  0.000  0.000  1.000  1.0
  Ni  Ni6  1  0.498  0.747  0.250  1.0
  Ni  Ni7  1  0.502  0.253  0.750  1.0
  O  O8  1  0.313  0.938  0.124  1.0
  O  O9  1  0.687  0.062  0.876  1.0
  O  O10  1  0.316  0.442  0.624  1.0
  O  O11  1  0.684  0.558  0.375  1.0
  O  O12  1  0.750  0.091  0.408  1.0
  O  O13  1  0.250  0.909  0.592  1.0
  O  O14  1  0.751  0.597  0.908  1.0
  O  O15  1  0.249  0.403  0.092  1.0
  O  O16  1  0.181  0.590  0.342  1.0
  O  O17  1  0.819  0.410  0.658  1.0
  O  O18  1  0.188  0.094  0.844  1.0
  O  O19  1  0.812  0.906  0.156  1.0
[/CIF]
.
The material described by La4Fe(NiO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(8), one O(9), two equivalent O(11), and two equivalent O(7) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(2), one O(4), one O(7), two equivalent O(12), and two equivalent O(8) atoms. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(1), one O(11), two equivalent O(3), two equivalent O(9), and three equivalent O(5) atoms. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(12), one O(2), two equivalent O(10), two equivalent O(4), and three equivalent O(6) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with six equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-22°. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(7), and one O(8) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. In the second Ni site, Ni(2) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form NiO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra and corners with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. In the third Ni site, Ni(3) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom to form NiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-22°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(3), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(4), one Ni(1), and one Ni(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(1), two equivalent La(3), one Fe(2), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(4), one Fe(1), and one Ni(3) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to three equivalent La(3), one Fe(2), and one Ni(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to three equivalent La(4), one Fe(1), and one Ni(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), one Ni(1), and one Ni(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one La(1), two equivalent La(2), one Ni(1), and one Ni(3) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(3), one Fe(2), and one Ni(2) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(4), one Fe(1), and one Ni(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one La(3), two equivalent La(1), one Ni(1), and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one La(4), two equivalent La(2), one Ni(1), and one Ni(3) atom. is represented by the CIF card [CIF]
data_La4Fe(NiO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.468
_cell_length_b   5.469
_cell_length_c   9.600
_cell_angle_alpha   91.285
_cell_angle_beta   105.882
_cell_angle_gamma   118.657
_symmetry_Int_Tables_number   1
_cell_volume   238.273
_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
  Fe  Fe0  1  1.000  0.500  0.500  1.0
  La  La1  1  0.748  0.373  0.122  1.0
  La  La2  1  0.252  0.627  0.878  1.0
  La  La3  1  0.752  0.878  0.629  1.0
  La  La4  1  0.248  0.122  0.371  1.0
  Ni  Ni5  1  0.000  0.000  1.000  1.0
  Ni  Ni6  1  0.498  0.747  0.250  1.0
  Ni  Ni7  1  0.502  0.253  0.750  1.0
  O  O8  1  0.313  0.938  0.124  1.0
  O  O9  1  0.687  0.062  0.876  1.0
  O  O10  1  0.316  0.442  0.624  1.0
  O  O11  1  0.684  0.558  0.375  1.0
  O  O12  1  0.750  0.091  0.408  1.0
  O  O13  1  0.250  0.909  0.592  1.0
  O  O14  1  0.751  0.597  0.908  1.0
  O  O15  1  0.249  0.403  0.092  1.0
  O  O16  1  0.181  0.590  0.342  1.0
  O  O17  1  0.819  0.410  0.658  1.0
  O  O18  1  0.188  0.094  0.844  1.0
  O  O19  1  0.812  0.906  0.156  1.0
[/CIF]
.