The compound described by LaNiO3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. La(1) is bonded in a 9-coordinate geometry to three equivalent O(2), three equivalent O(3), and four equivalent O(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 20-23°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 20-23°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent La(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to three equivalent La(1), one Ni(1), and one Ni(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent La(1), one Ni(1), and one Ni(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.424
_cell_length_b   5.424
_cell_length_c   5.434
_cell_angle_alpha   118.848
_cell_angle_beta   118.698
_cell_angle_gamma   61.627
_symmetry_Int_Tables_number   1
_cell_volume   116.476
_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  0.753  0.747  0.252  1.0
  La  La1  1  0.247  0.253  0.748  1.0
  Ni  Ni2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.000  1.000  0.000  1.0
  O  O4  1  0.197  0.726  0.685  1.0
  O  O5  1  0.331  0.187  0.264  1.0
  O  O6  1  0.757  0.316  0.804  1.0
  O  O7  1  0.803  0.274  0.315  1.0
  O  O8  1  0.243  0.684  0.196  1.0
  O  O9  1  0.669  0.813  0.736  1.0
[/CIF]
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The compound described by LaNiO3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. La(1) is bonded in a 9-coordinate geometry to three equivalent O(2), three equivalent O(3), and four equivalent O(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 20-23°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 20-23°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent La(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to three equivalent La(1), one Ni(1), and one Ni(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent La(1), one Ni(1), and one Ni(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.424
_cell_length_b   5.424
_cell_length_c   5.434
_cell_angle_alpha   118.848
_cell_angle_beta   118.698
_cell_angle_gamma   61.627
_symmetry_Int_Tables_number   1
_cell_volume   116.476
_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  0.753  0.747  0.252  1.0
  La  La1  1  0.247  0.253  0.748  1.0
  Ni  Ni2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.000  1.000  0.000  1.0
  O  O4  1  0.197  0.726  0.685  1.0
  O  O5  1  0.331  0.187  0.264  1.0
  O  O6  1  0.757  0.316  0.804  1.0
  O  O7  1  0.803  0.274  0.315  1.0
  O  O8  1  0.243  0.684  0.196  1.0
  O  O9  1  0.669  0.813  0.736  1.0
[/CIF]
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