La3Ni2O7 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmcm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. In the second La site, La(2) is bonded in a 7-coordinate geometry to three equivalent O(4) and four equivalent O(1) atoms. Ni(1) 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 14-23°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1), two equivalent La(2), and two equivalent Ni(1) atoms to form a mixture of distorted face, corner, and edge-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 65°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to four equivalent La(1) and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to three equivalent La(2) and two equivalent Ni(1) atoms.
La3Ni2O7 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmcm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Both La(1)-O(1) bond lengths are 2.71 Å. Both La(1)-O(2) bond lengths are 2.45 Å. There are a spread of La(1)-O(3) bond distances ranging from 2.37-2.78 Å. In the second La site, La(2) is bonded in a 7-coordinate geometry to three equivalent O(4) and four equivalent O(1) atoms. There is one shorter (2.38 Å) and two longer (2.76 Å) La(2)-O(4) bond lengths. All La(2)-O(1) bond lengths are 2.61 Å. Ni(1) 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 14-23°. The Ni(1)-O(3) bond length is 2.21 Å. The Ni(1)-O(4) bond length is 2.02 Å. Both Ni(1)-O(1) bond lengths are 1.98 Å. Both Ni(1)-O(2) bond lengths are 1.97 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1), two equivalent La(2), and two equivalent Ni(1) atoms to form a mixture of distorted face, corner, and edge-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 65°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to four equivalent La(1) and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to three equivalent La(2) and two equivalent Ni(1) atoms.