Materials Data on YMnO3 by Materials Project

Abstract

YMnO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids, edges with six YO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.30–2.45 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, edges with six equivalent YO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.31–2.35 Å. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three YO7 pentagonal bipyramids, corners with six equivalent MnO5 trigonal bipyramids, and edges with three YO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Mn3+ atoms to form OYMn3 trigonal pyramids that share corners with six equivalent OY3Mn tetrahedra, corners with six OYMn3 trigonal pyramids, and edges with three equivalent OY3Mn tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Mn3+ atoms to form OYMn3 trigonal pyramids that share corners with six equivalent OY3Mn tetrahedra, corners with six equivalent OYMn3 trigonal pyramids, and edges with three equivalent OY3Mn tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form distorted OY3Mn tetrahedra that share corners with ten OY3Mn tetrahedra, corners with four equivalent OYMn3 trigonal pyramids, edges with three equivalent OY3Mn tetrahedra, and an edgeedge with one OYMn3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form OY3Mn tetrahedra that share corners with ten OY3Mn tetrahedra, corners with two equivalent OYMn3 trigonal pyramids, edges with three equivalent OY3Mn tetrahedra, and edges with two equivalent OYMn3 trigonal pyramids.