Materials Data on La4CuNiO8 by Materials Project

Abstract

La4NiCuO8 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine 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 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.82 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ni–O bond distances ranging from 1.93–2.29 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.90–2.41 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five La3+ and one Ni2+ atom to form distorted OLa5Ni octahedra that share corners with thirteen OLa5Ni octahedra, edges with four equivalent OLa5Ni octahedra, and faces with four OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the third O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form distorted OLa4Cu2 octahedra that share corners with twelve OLa4Cu2 octahedra, edges with two equivalent OLa4Ni2 octahedra, and faces with four equivalent OLa4CuNi octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the fourth O2- site, O2- is bonded to four La3+ and two equivalent Ni2+ atoms to form distorted OLa4Ni2 octahedra that share corners with four OLa4Ni2 octahedra, edges with two equivalent OLa4Cu2 octahedra, and faces with eight OLa4CuNi octahedra. The corner-sharing octahedra tilt angles range from 0–48°. In the fifth O2- site, O2- is bonded to four La3+, one Ni2+, and one Cu2+ atom to form distorted OLa4CuNi octahedra that share corners with eight OLa4CuNi octahedra, edges with two equivalent OLa4CuNi octahedra, and faces with six OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–50°.