Materials Data on Li5MnO5 by Materials Project

Abstract

Li5MnO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with two LiO5 square pyramids, corners with three LiO5 trigonal bipyramids, edges with three equivalent MnO6 octahedra, edges with three LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the second Li site, Li is bonded to five O atoms to form distorted LiO5 square pyramids that share corners with two equivalent MnO6 octahedra, corners with three LiO5 square pyramids, corners with two LiO5 trigonal bipyramids, edges with two equivalent MnO6 octahedra, edges with two equivalent LiO5 square pyramids, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 1.99–2.23 Å. In the third Li site, Li is bonded to five O atoms to form distorted LiO5 square pyramids that share corners with two equivalent MnO6 octahedra, corners with three LiO5 square pyramids, corners with two LiO5 trigonal bipyramids, edges with two equivalent MnO6 octahedra, edges with two equivalent LiO5 square pyramids, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 1.99–2.23 Å. In the fourth Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with two LiO5 square pyramids, corners with three LiO5 trigonal bipyramids, edges with three equivalent MnO6 octahedra, edges with three LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the fifth Li site, Li is bonded in a square co-planar geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO5 square pyramids, edges with four LiO5 square pyramids, and edges with six LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. There are five inequivalent O sites. In the first O site, O is bonded to five Li and one Mn atom to form a mixture of edge and corner-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–22°. In the second O site, O is bonded to four Li and two equivalent Mn atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the third O site, O is bonded to five Li and one Mn atom to form a mixture of edge and corner-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–24°. In the fourth O site, O is bonded to five Li and one Mn atom to form a mixture of edge and corner-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–25°. In the fifth O site, O is bonded to five Li and one Mn atom to form a mixture of edge and corner-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–22°.