The crystal structure described by La4Fe3NiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 25-26°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-26°. Ni(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Fe(1), and one Fe(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Fe(2), and one Ni(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one Fe(3), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Fe(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one Fe(1), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Fe(3), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_La4Fe3NiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.589
_cell_length_b   5.599
_cell_length_c   7.945
_cell_angle_alpha   90.101
_cell_angle_beta   90.003
_cell_angle_gamma   90.105
_symmetry_Int_Tables_number   1
_cell_volume   248.602
_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
  La  La0  1  0.496  0.470  0.247  1.0
  La  La1  1  0.009  0.966  0.247  1.0
  La  La2  1  0.504  0.530  0.753  1.0
  La  La3  1  0.991  0.034  0.753  1.0
  Fe  Fe4  1  0.500  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  Fe  Fe6  1  0.500  0.000  0.000  1.0
  Ni  Ni7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.580  0.014  0.252  1.0
  O  O9  1  0.925  0.514  0.254  1.0
  O  O10  1  0.420  0.986  0.748  1.0
  O  O11  1  0.075  0.486  0.746  1.0
  O  O12  1  0.219  0.209  0.039  1.0
  O  O13  1  0.283  0.716  0.456  1.0
  O  O14  1  0.783  0.783  0.544  1.0
  O  O15  1  0.708  0.283  0.961  1.0
  O  O16  1  0.781  0.791  0.961  1.0
  O  O17  1  0.717  0.284  0.544  1.0
  O  O18  1  0.217  0.217  0.456  1.0
  O  O19  1  0.292  0.717  0.039  1.0
[/CIF]
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The crystal structure described by La4Fe3NiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 25-26°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-26°. Ni(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Fe(1), and one Fe(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Fe(2), and one Ni(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one Fe(3), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Fe(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one Fe(1), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Fe(3), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_La4Fe3NiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.589
_cell_length_b   5.599
_cell_length_c   7.945
_cell_angle_alpha   90.101
_cell_angle_beta   90.003
_cell_angle_gamma   90.105
_symmetry_Int_Tables_number   1
_cell_volume   248.602
_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
  La  La0  1  0.496  0.470  0.247  1.0
  La  La1  1  0.009  0.966  0.247  1.0
  La  La2  1  0.504  0.530  0.753  1.0
  La  La3  1  0.991  0.034  0.753  1.0
  Fe  Fe4  1  0.500  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  Fe  Fe6  1  0.500  0.000  0.000  1.0
  Ni  Ni7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.580  0.014  0.252  1.0
  O  O9  1  0.925  0.514  0.254  1.0
  O  O10  1  0.420  0.986  0.748  1.0
  O  O11  1  0.075  0.486  0.746  1.0
  O  O12  1  0.219  0.209  0.039  1.0
  O  O13  1  0.283  0.716  0.456  1.0
  O  O14  1  0.783  0.783  0.544  1.0
  O  O15  1  0.708  0.283  0.961  1.0
  O  O16  1  0.781  0.791  0.961  1.0
  O  O17  1  0.717  0.284  0.544  1.0
  O  O18  1  0.217  0.217  0.456  1.0
  O  O19  1  0.292  0.717  0.039  1.0
[/CIF]
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