Materials Data on SrLa3MnCuO8 by Materials Project

Abstract

SrLa3MnCuO8 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 2.47–2.78 Å. There are three inequivalent La3+ sites. In the first 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 2.26–2.79 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 2.28–2.80 Å. In the third 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 2.37–2.80 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mn–O bond distances ranging from 1.92–2.30 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cu–O bond distances ranging from 1.95–2.47 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the second O2- site, O2- is bonded to one Sr2+, four La3+, and one Mn3+ atom to form distorted OSrLa4Mn octahedra that share corners with seventeen OSrLa3MnCu octahedra, edges with two equivalent OSr2La3Mn octahedra, and faces with four equivalent OSrLa3MnCu octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Mn3+ atom to form distorted OSr2La3Mn octahedra that share corners with seventeen OSrLa3MnCu octahedra, edges with two equivalent OSrLa4Mn octahedra, and faces with four equivalent OSrLa3MnCu octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three La3+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded to one Sr2+, three La3+, one Mn3+, and one Cu2+ atom to form distorted OSrLa3MnCu octahedra that share corners with eight OSrLa4Mn octahedra, edges with two equivalent OSrLa3MnCu octahedra, and faces with six OSrLa4Mn octahedra. The corner-sharing octahedra tilt angles range from 2–53°.