Materials Data on SrPr3CrNiO8 by Materials Project

Abstract

SrPr3CrNiO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 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 2.41–2.78 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.31–2.80 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.30–2.80 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.80 Å. Cr3+ 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 5°. There are a spread of Cr–O bond distances ranging from 1.94–2.14 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 5°. There are a spread of Ni–O bond distances ranging from 1.96–2.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, three Pr3+, one Cr3+, and one Ni2+ atom to form a mixture of distorted edge, face, and corner-sharing OSrPr3CrNi octahedra. The corner-sharing octahedra tilt angles range from 3–53°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Pr3+ and one Ni2+ atom. In the third O2- site, O2- is bonded to one Sr2+, four Pr3+, and one Cr3+ atom to form distorted OSrPr4Cr octahedra that share corners with seventeen OSrPr4Cr octahedra, edges with four OSr2Pr3Ni octahedra, and faces with four equivalent OSrPr3CrNi octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three Pr3+, and one Ni2+ atom to form distorted OSr2Pr3Ni octahedra that share corners with sixteen OSr2Pr3Ni octahedra, edges with six OSrPr4Cr octahedra, and faces with four equivalent OSrPr3CrNi octahedra. The corner-sharing octahedra tilt angles range from 17–52°. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, three Pr3+, and one Cr3+ atom to form distorted OSr2Pr3Cr octahedra that share corners with seventeen OSrPr4Cr octahedra, edges with six OSrPr4Cr octahedra, and faces with four equivalent OSrPr3CrNi octahedra. The corner-sharing octahedra tilt angles range from 0–53°.