Materials Data on SrNdNiO4 by Materials Project

Abstract

NdSrNiO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.73 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.75 Å. Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ni–O bond distances ranging from 1.91–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, three equivalent Nd3+, and one Ni3+ atom to form distorted OSr2Nd3Ni octahedra that share corners with seventeen OSr2Nd2Ni2 octahedra, edges with eight OSr2Nd3Ni octahedra, and faces with four equivalent OSr2Nd2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to three equivalent Sr2+, two equivalent Nd3+, and one Ni3+ atom to form distorted OSr3Nd2Ni octahedra that share corners with seventeen OSr2Nd2Ni2 octahedra, edges with eight OSr2Nd3Ni octahedra, and faces with four equivalent OSr2Nd2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Ni3+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Nd2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.