Materials Data on SrLaMnO3 by Materials Project

Abstract

SrLaMnO3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form a mixture of distorted edge, face, and corner-sharing SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.46–2.74 Å. La2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.74 Å. Mn2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent La2+, and one Mn2+ atom to form OSrLa4Mn octahedra that share corners with eleven OSr2La2Mn2 octahedra, edges with eight OSrLa4Mn octahedra, and faces with two equivalent OSr2La2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–58°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one La2+, and one Mn2+ atom to form distorted OSr4LaMn octahedra that share corners with eleven OSr2La2Mn2 octahedra, edges with eight OSrLa4Mn octahedra, and faces with two equivalent OSr2La2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–57°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La2+, and two equivalent Mn2+ atoms to form distorted OSr2La2Mn2 octahedra that share corners with fourteen OSr2La2Mn2 octahedra, edges with two equivalent OSr2La2Mn2 octahedra, and faces with four OSrLa4Mn octahedra. The corner-sharing octahedra tilt angles range from 9–58°.