Materials Data on Sr2Nd2CrNiO8 by Materials Project

Abstract

Sr2Nd2CrNiO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, 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. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.75 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.76 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.78 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cr–O bond distances ranging from 1.95–2.17 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ni–O bond distances ranging from 1.90–2.27 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, three Nd3+, and one Ni2+ atom to form distorted OSr2Nd3Ni octahedra that share corners with seventeen OSr2Nd2CrNi octahedra, edges with eight OSr3Nd2Cr octahedra, and faces with four equivalent OSr2Nd2CrNi octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to three Sr2+, two equivalent Nd3+, and one Cr4+ atom to form distorted OSr3Nd2Cr octahedra that share corners with seventeen OSr2Nd2CrNi octahedra, edges with eight OSr2Nd3Ni octahedra, and faces with four equivalent OSr2Nd2CrNi octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three Nd3+, and one Cr4+ atom to form distorted OSr2Nd3Cr octahedra that share corners with seventeen OSr2Nd2CrNi octahedra, edges with eight OSr2Nd3Ni octahedra, and faces with four equivalent OSr2Nd2CrNi octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O2- site, O2- is bonded to three Sr2+, two equivalent Nd3+, and one Ni2+ atom to form distorted OSr3Nd2Ni octahedra that share corners with seventeen OSr2Nd2CrNi octahedra, edges with eight OSr2Nd3Ni octahedra, and faces with four equivalent OSr2Nd2CrNi octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fifth O2- site, O2- is bonded to two Sr2+, two Nd3+, one Cr4+, and one Ni2+ atom to form distorted OSr2Nd2CrNi octahedra that share corners with fourteen OSr2Nd3Ni octahedra, edges with two equivalent OSr2Nd2CrNi octahedra, and faces with eight OSr2Nd3Ni octahedra. The corner-sharing octahedra tilt angles range from 0–56°.