Materials Data on Y2Mn3O9 by Materials Project

Abstract

Y2Mn3O9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.49 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.56 Å. There are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Mn–O bond distances ranging from 1.88–2.26 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Mn–O bond distances ranging from 1.83–2.32 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Mn–O bond distances ranging from 1.87–2.49 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to four Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to four Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted square co-planar geometry to four Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Y3+ and one Mn4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Mn4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Mn4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Mn4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Mn4+ atom.