Materials Data on LaHO by Materials Project

Abstract

LaHO is Fluorite-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to four equivalent H1- and four equivalent O2- atoms. All La–H bond lengths are 2.50 Å. All La–O bond lengths are 2.45 Å. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to four equivalent H1- and four equivalent O2- atoms. All La–H bond lengths are 2.54 Å. All La–O bond lengths are 2.43 Å. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to four equivalent H1- and four equivalent O2- atoms. All La–H bond lengths are 2.58 Å. All La–O bond lengths are 2.41 Å. H1- is bonded to four La3+ atoms to form HLa4 tetrahedra that share corners with eight equivalent HLa4 tetrahedra, corners with eight equivalent OLa4 tetrahedra, edges with two equivalent HLa4 tetrahedra, and edges with four equivalent OLa4 tetrahedra. O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with eight equivalent HLa4 tetrahedra, corners with eight equivalent OLa4 tetrahedra, edges with two equivalent OLa4 tetrahedra, and edges with four equivalent HLa4 tetrahedra.