Materials Data on La2NiO4 by Materials Project

Abstract

La2NiO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.92 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.91 Å. Ni2+ is bonded to five O2- atoms to form corner-sharing NiO5 square pyramids. There are a spread of Ni–O bond distances ranging from 1.95–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to five La3+ and one Ni2+ atom. In the second O2- site, O2- is bonded to four La3+ and one Ni2+ atom to form distorted OLa4Ni trigonal bipyramids that share a cornercorner with one OLa3Ni2 square pyramid, corners with six equivalent OLa4Ni trigonal bipyramids, and edges with three equivalent OLa3Ni2 square pyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five La3+ and one Ni2+ atom. In the fourth O2- site, O2- is bonded to three La3+ and two equivalent Ni2+ atoms to form distorted OLa3Ni2 square pyramids that share corners with four equivalent OLa3Ni2 square pyramids, a cornercorner with one OLa4Ni trigonal bipyramid, and edges with three equivalent OLa4Ni trigonal bipyramids.