The compound described by La2NiO4 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic Cm space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(3), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms. In the fourth La site, La(4) is bonded in a 8-coordinate geometry to one O(3), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. In the second Ni site, Ni(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one La(1), one La(2), one La(3), one La(4), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge, face, and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one La(1), one La(2), one La(3), one La(4), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge, face, and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(1), one La(4), two equivalent La(2), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(2), one La(3), two equivalent La(1), and one Ni(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(2), one La(3), two equivalent La(4), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(1), one La(4), two equivalent La(3), and one Ni(1) atom. is represented by the CIF file [CIF]
data_La2NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.512
_cell_length_b   5.676
_cell_length_c   6.802
_cell_angle_alpha   90.000
_cell_angle_beta   66.100
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   194.573
_cell_formula_units_Z   2
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  0.637  0.985  0.726  1.0
  La  La1  1  0.363  0.015  0.274  1.0
  La  La2  1  0.137  0.515  0.726  1.0
  La  La3  1  0.863  0.485  0.274  1.0
  Ni  Ni4  1  0.499  0.500  0.001  1.0
  Ni  Ni5  1  0.000  1.000  0.000  1.0
  O  O6  1  0.234  0.750  0.032  1.0
  O  O7  1  0.266  0.250  0.968  1.0
  O  O8  1  0.766  0.250  0.968  1.0
  O  O9  1  0.734  0.750  0.032  1.0
  O  O10  1  0.821  0.063  0.359  1.0
  O  O11  1  0.180  0.937  0.641  1.0
  O  O12  1  0.321  0.437  0.359  1.0
  O  O13  1  0.680  0.563  0.641  1.0
[/CIF]
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The compound described by La2NiO4 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic Cm space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(3), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms. In the fourth La site, La(4) is bonded in a 8-coordinate geometry to one O(3), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. In the second Ni site, Ni(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one La(1), one La(2), one La(3), one La(4), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge, face, and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one La(1), one La(2), one La(3), one La(4), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge, face, and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(1), one La(4), two equivalent La(2), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(2), one La(3), two equivalent La(1), and one Ni(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(2), one La(3), two equivalent La(4), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(1), one La(4), two equivalent La(3), and one Ni(1) atom. is represented by the CIF file [CIF]
data_La2NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.512
_cell_length_b   5.676
_cell_length_c   6.802
_cell_angle_alpha   90.000
_cell_angle_beta   66.100
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   194.573
_cell_formula_units_Z   2
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  0.637  0.985  0.726  1.0
  La  La1  1  0.363  0.015  0.274  1.0
  La  La2  1  0.137  0.515  0.726  1.0
  La  La3  1  0.863  0.485  0.274  1.0
  Ni  Ni4  1  0.499  0.500  0.001  1.0
  Ni  Ni5  1  0.000  1.000  0.000  1.0
  O  O6  1  0.234  0.750  0.032  1.0
  O  O7  1  0.266  0.250  0.968  1.0
  O  O8  1  0.766  0.250  0.968  1.0
  O  O9  1  0.734  0.750  0.032  1.0
  O  O10  1  0.821  0.063  0.359  1.0
  O  O11  1  0.180  0.937  0.641  1.0
  O  O12  1  0.321  0.437  0.359  1.0
  O  O13  1  0.680  0.563  0.641  1.0
[/CIF]
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