Materials Data on SrLaMn2O5 by Materials Project

Abstract

LaSrMn2O5 crystallizes in the monoclinic Cm 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 2.40–3.14 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.92 Å. There are three inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Mn–O bond distances ranging from 1.98–2.22 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Mn–O bond distances ranging from 2.03–2.17 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mn–O bond distances ranging from 2.05–2.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Mn+2.50+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+2.50+ atoms. In the fifth O2- site, O2- is bonded to two equivalent La3+ and two Mn+2.50+ atoms to form corner-sharing OLa2Mn2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Sr2+ and two Mn+2.50+ atoms to form distorted corner-sharing OSr2Mn2 tetrahedra.