Materials Data on LuMnO3 by Materials Project

Abstract

LuMnO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids, edges with six LuO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.25–2.38 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids, edges with six equivalent LuO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.24–2.30 Å. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LuO7 pentagonal bipyramids, corners with six equivalent MnO5 trigonal bipyramids, and edges with three LuO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Lu3+ and three equivalent Mn3+ atoms to form distorted OLuMn3 trigonal pyramids that share corners with six equivalent OLu3Mn tetrahedra, corners with six OLuMn3 trigonal pyramids, and edges with three equivalent OLu3Mn tetrahedra. In the second O2- site, O2- is bonded to one Lu3+ and three equivalent Mn3+ atoms to form OLuMn3 trigonal pyramids that share corners with six equivalent OLu3Mn tetrahedra, corners with six equivalent OLuMn3 trigonal pyramids, and edges with three equivalent OLu3Mn tetrahedra. In the third O2- site, O2- is bonded to three Lu3+ and one Mn3+ atom to form distorted OLu3Mn tetrahedra that share corners with ten OLu3Mn tetrahedra, corners with four equivalent OLuMn3 trigonal pyramids, edges with three equivalent OLu3Mn tetrahedra, and an edgeedge with one OLuMn3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Lu3+ and one Mn3+ atom to form OLu3Mn tetrahedra that share corners with ten OLu3Mn tetrahedra, corners with two equivalent OLuMn3 trigonal pyramids, edges with three equivalent OLu3Mn tetrahedra, and edges with two equivalent OLuMn3 trigonal pyramids.