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°.
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. Both La(1)-O(1,1) bond lengths are 2.71 Å. Both La(1)-O(2,2) bond lengths are 2.74 Å. There is one shorter (2.73 Å) and one longer (2.74 Å) La(1)-O(3) bond length. Both La(1)-O(4) bond lengths are 2.73 Å. Both La(1)-O(5,5) bond lengths are 2.72 Å. Both La(1)-O(6,6) bond lengths are 2.75 Å. 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. Both La(2)-O(1,1) bond lengths are 2.73 Å. Both La(2)-O(2,2) bond lengths are 2.74 Å. There is one shorter (2.73 Å) and one longer (2.74 Å) La(2)-O(3) bond length. There is one shorter (2.73 Å) and one longer (2.74 Å) La(2)-O(4) bond length. Both La(2)-O(5,5) bond lengths are 2.72 Å. Both La(2)-O(6,6) bond lengths are 2.73 Å. 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°. Both Ni(1)-O(1,1) bond lengths are 1.99 Å. Both Ni(1)-O(3) bond lengths are 2.00 Å. Both Ni(1)-O(5,5) bond lengths are 1.99 Å. 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°. The Ni(2)-O(1) bond length is 1.88 Å. The Ni(2)-O(2) bond length is 1.90 Å. The Ni(2)-O(5) bond length is 1.88 Å. The Ni(2)-O(6) bond length is 1.90 Å. Both Ni(2)-O(4) bond lengths are 1.93 Å. 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. Both Ni(3)-O(2,2) bond lengths are 1.96 Å. Both Ni(3)-O(3) bond lengths are 1.86 Å. Both Ni(3)-O(6,6) bond lengths are 1.96 Å. 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°. The Ni(2)-O(1) bond length is 1.88 Å. The Ni(2)-O(2) bond length is 1.90 Å. The Ni(2)-O(5) bond length is 1.88 Å. The Ni(2)-O(6) bond length is 1.90 Å. Both Ni(2)-O(4) bond lengths are 1.93 Å. 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°.