Materials Data on Y2Mn3O9 by Materials Project

Abstract

Y2Mn3O9 crystallizes in the hexagonal P6_3 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 2.26–2.57 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.27–2.42 Å. Mn4+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with six equivalent MnO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.85–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Mn4+ atoms to form distorted corner-sharing OYMn3 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Mn4+ atoms. In the third O2- site, O2- is bonded to one Y3+ and three equivalent Mn4+ atoms to form distorted corner-sharing OYMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Mn4+ atom.