Materials Data on LiEu3O4 by Materials Project

Abstract

LiEu3O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four EuO6 octahedra, corners with two equivalent LiO4 tetrahedra, edges with five EuO6 octahedra, and edges with two equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 1.89–2.07 Å. There are three inequivalent Eu+2.33+ sites. In the first Eu+2.33+ site, Eu+2.33+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with three equivalent EuO6 octahedra, corners with four equivalent EuO7 pentagonal bipyramids, a cornercorner with one LiO4 tetrahedra, edges with four EuO6 octahedra, edges with four equivalent EuO7 pentagonal bipyramids, and edges with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–74°. There are a spread of Eu–O bond distances ranging from 2.36–2.45 Å. In the second Eu+2.33+ site, Eu+2.33+ is bonded to six O2- atoms to form distorted EuO6 octahedra that share corners with three equivalent EuO6 octahedra, corners with four equivalent EuO7 pentagonal bipyramids, corners with three equivalent LiO4 tetrahedra, edges with six EuO6 octahedra, an edgeedge with one EuO7 pentagonal bipyramid, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–74°. There are a spread of Eu–O bond distances ranging from 2.48–2.61 Å. In the third Eu+2.33+ site, Eu+2.33+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with eight EuO6 octahedra, edges with five EuO6 octahedra, edges with two equivalent EuO7 pentagonal bipyramids, edges with two equivalent LiO4 tetrahedra, and faces with two equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–76°. There are a spread of Eu–O bond distances ranging from 2.51–2.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and five Eu+2.33+ atoms to form distorted OLiEu5 octahedra that share corners with two equivalent OEu5 square pyramids, edges with two equivalent OLiEu5 octahedra, and edges with three equivalent OEu5 square pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+ and four Eu+2.33+ atoms. In the third O2- site, O2- is bonded to five Eu+2.33+ atoms to form OEu5 square pyramids that share corners with two equivalent OLiEu5 octahedra, edges with three equivalent OLiEu5 octahedra, and edges with four equivalent OEu5 square pyramids. The corner-sharing octahedral tilt angles are 19°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+ and five Eu+2.33+ atoms.