Materials Data on La3Ni2O7 by Materials Project

Abstract

La3Ni2O7 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.78 Å. In the second La3+ site, La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–3.00 Å. Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Ni–O bond distances ranging from 1.97–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two equivalent Ni+2.50+ atoms to form distorted OLa4Ni2 octahedra that share corners with two equivalent OLa4Ni2 octahedra, corners with four equivalent OLa4Ni square pyramids, an edgeedge with one OLa4Ni2 octahedra, faces with two equivalent OLa4Ni2 octahedra, and faces with two equivalent OLa4Ni square pyramids. The corner-sharing octahedral tilt angles are 65°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Ni+2.50+ atoms. In the third O2- site, O2- is bonded to four equivalent La3+ and one Ni+2.50+ atom to form distorted OLa4Ni square pyramids that share corners with four equivalent OLa4Ni2 octahedra, corners with four equivalent OLa4Ni square pyramids, edges with four equivalent OLa4Ni square pyramids, and faces with two equivalent OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Ni+2.50+ atoms.