The crystal structure described by LaNiO3 is (Cubic) Perovskite structured and crystallizes in the monoclinic Cm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to two O(1,1); two O(2,2); two equivalent O(3); two equivalent O(4); two O(5,5); and two O(6,6) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra; corners with eight equivalent La(2)O12 cuboctahedra; faces with two equivalent La(1)O12 cuboctahedra; faces with four equivalent La(2)O12 cuboctahedra; faces with two equivalent Ni(1)O6 octahedra; faces with two equivalent Ni(3)O6 octahedra; and faces with four Ni(2,2)O6 octahedra. In the second La site, La(2) is bonded to two O(1,1); two O(2,2); two equivalent O(3); two equivalent O(4); two O(5,5); and two O(6,6) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(2)O12 cuboctahedra; corners with eight equivalent La(1)O12 cuboctahedra; faces with two equivalent La(2)O12 cuboctahedra; faces with four equivalent La(1)O12 cuboctahedra; faces with two equivalent Ni(1)O6 octahedra; faces with two equivalent Ni(3)O6 octahedra; and faces with four Ni(2,2)O6 octahedra. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two O(1,1); two equivalent O(3); and two O(5,5) atoms to form NiO6 octahedra that share corners with two equivalent Ni(3)O6 octahedra; corners with four Ni(2,2)O6 octahedra; faces with four equivalent La(1)O12 cuboctahedra; and faces with four equivalent La(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, faces with four equivalent La(1)O12 cuboctahedra, and faces with four equivalent La(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third Ni site, Ni(3) is bonded to two O(2,2); two equivalent O(3); and two O(6,6) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra; corners with four Ni(2,2)O6 octahedra; faces with four equivalent La(1)O12 cuboctahedra; and faces with four equivalent La(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the fourth Ni site, Ni(2) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, faces with four equivalent La(1)O12 cuboctahedra, and faces with four equivalent La(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are ten inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1), two equivalent La(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted face, corner, and edge-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the second O site, O(1) is bonded to two equivalent La(1), two equivalent La(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted face, corner, and edge-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the third O site, O(2) is bonded in a distorted linear geometry to two equivalent La(1), two equivalent La(2), one Ni(2), and one Ni(3) atom. In the fourth O site, O(2) is bonded in a distorted linear geometry to two equivalent La(1), two equivalent La(2), one Ni(2), and one Ni(3) atom. In the fifth O site, O(3) is bonded in a distorted linear geometry to two equivalent La(1), two equivalent La(2), one Ni(1), and one Ni(3) atom. In the sixth O site, O(4) is bonded in a distorted linear geometry to two equivalent La(1); two equivalent La(2); and two Ni(2,2) atoms. In the seventh O site, O(5) is bonded to two equivalent La(1), two equivalent La(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted face, corner, and edge-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the eighth O site, O(6) is bonded in a distorted linear geometry to two equivalent La(1), two equivalent La(2), one Ni(2), and one Ni(3) atom. In the ninth O site, O(6) is bonded in a distorted linear geometry to two equivalent La(1), two equivalent La(2), one Ni(2), and one Ni(3) atom. In the tenth O site, O(5) is bonded to two equivalent La(1), two equivalent La(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted face, corner, and edge-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the CIF file [CIF]
data_LaNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.856
_cell_length_b   3.864
_cell_length_c   3.866
_cell_angle_alpha   89.952
_cell_angle_beta   89.994
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   57.593
_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  0.500  0.500  0.500  1.0
  Ni  Ni1  1  0.000  1.000  0.000  1.0
  O  O2  1  1.000  0.000  0.500  1.0
  O  O3  1  0.500  0.000  1.000  1.0
  O  O4  1  1.000  0.500  1.000  1.0
[/CIF]
.
The crystal structure described by LaNiO3 is (Cubic) Perovskite structured and crystallizes in the monoclinic Cm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to two O(1,1); two O(2,2); two equivalent O(3); two equivalent O(4); two O(5,5); and two O(6,6) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra; corners with eight equivalent La(2)O12 cuboctahedra; faces with two equivalent La(1)O12 cuboctahedra; faces with four equivalent La(2)O12 cuboctahedra; faces with two equivalent Ni(1)O6 octahedra; faces with two equivalent Ni(3)O6 octahedra; and faces with four Ni(2,2)O6 octahedra. In the second La site, La(2) is bonded to two O(1,1); two O(2,2); two equivalent O(3); two equivalent O(4); two O(5,5); and two O(6,6) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(2)O12 cuboctahedra; corners with eight equivalent La(1)O12 cuboctahedra; faces with two equivalent La(2)O12 cuboctahedra; faces with four equivalent La(1)O12 cuboctahedra; faces with two equivalent Ni(1)O6 octahedra; faces with two equivalent Ni(3)O6 octahedra; and faces with four Ni(2,2)O6 octahedra. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two O(1,1); two equivalent O(3); and two O(5,5) atoms to form NiO6 octahedra that share corners with two equivalent Ni(3)O6 octahedra; corners with four Ni(2,2)O6 octahedra; faces with four equivalent La(1)O12 cuboctahedra; and faces with four equivalent La(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, faces with four equivalent La(1)O12 cuboctahedra, and faces with four equivalent La(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third Ni site, Ni(3) is bonded to two O(2,2); two equivalent O(3); and two O(6,6) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra; corners with four Ni(2,2)O6 octahedra; faces with four equivalent La(1)O12 cuboctahedra; and faces with four equivalent La(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the fourth Ni site, Ni(2) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, faces with four equivalent La(1)O12 cuboctahedra, and faces with four equivalent La(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are ten inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1), two equivalent La(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted face, corner, and edge-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the second O site, O(1) is bonded to two equivalent La(1), two equivalent La(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted face, corner, and edge-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the third O site, O(2) is bonded in a distorted linear geometry to two equivalent La(1), two equivalent La(2), one Ni(2), and one Ni(3) atom. In the fourth O site, O(2) is bonded in a distorted linear geometry to two equivalent La(1), two equivalent La(2), one Ni(2), and one Ni(3) atom. In the fifth O site, O(3) is bonded in a distorted linear geometry to two equivalent La(1), two equivalent La(2), one Ni(1), and one Ni(3) atom. In the sixth O site, O(4) is bonded in a distorted linear geometry to two equivalent La(1); two equivalent La(2); and two Ni(2,2) atoms. In the seventh O site, O(5) is bonded to two equivalent La(1), two equivalent La(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted face, corner, and edge-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the eighth O site, O(6) is bonded in a distorted linear geometry to two equivalent La(1), two equivalent La(2), one Ni(2), and one Ni(3) atom. In the ninth O site, O(6) is bonded in a distorted linear geometry to two equivalent La(1), two equivalent La(2), one Ni(2), and one Ni(3) atom. In the tenth O site, O(5) is bonded to two equivalent La(1), two equivalent La(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted face, corner, and edge-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the CIF file [CIF]
data_LaNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.856
_cell_length_b   3.864
_cell_length_c   3.866
_cell_angle_alpha   89.952
_cell_angle_beta   89.994
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   57.593
_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  0.500  0.500  0.500  1.0
  Ni  Ni1  1  0.000  1.000  0.000  1.0
  O  O2  1  1.000  0.000  0.500  1.0
  O  O3  1  0.500  0.000  1.000  1.0
  O  O4  1  1.000  0.500  1.000  1.0
[/CIF]
.