Materials Data on SrNdNiO4 by Materials Project
NdSrNiO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm 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 2.43–2.74 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.73 Å. Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ni–O bond distances ranging from 1.92–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Nd3+, and one Ni3+ atom to form distorted OSrNd4Ni octahedra that share corners with seventeen OSr2Nd2Ni2 octahedra, edges with eight OSrNd4Ni octahedra, and faces with four equivalent OSr2Nd2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Nd3+, and one Ni3+ atom to form distorted OSr4NdNi octahedra that share corners with seventeen OSr2Nd2Ni2 octahedra, edges with eight OSrNd4Ni octahedra, and faces with four equivalent OSr2Nd2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. 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, corner, and face-sharing OSr2Nd2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 9–53°.