Materials Data on Ba2Mn5O10 by Materials Project

Abstract

Ba2Mn5O10 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.34 Å. There are three inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Mn–O bond distances ranging from 1.92–2.20 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are two shorter (1.91 Å) and four longer (2.23 Å) Mn–O bond lengths. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Mn–O bond distances ranging from 1.91–2.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Mn+3.20+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and three Mn+3.20+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Mn+3.20+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Mn+3.20+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Mn+3.20+ atoms.