Materials Data on Li5NbO5 by Materials Project

Abstract

Li5NbO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent LiO5 square pyramids, corners with two equivalent LiO5 trigonal bipyramids, corners with two equivalent NbO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent LiO5 square pyramids, an edgeedge with one LiO5 trigonal bipyramid, an edgeedge with one NbO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.12 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO5 trigonal bipyramid, corners with three equivalent NbO5 trigonal bipyramids, corners with four equivalent LiO4 trigonal pyramids, edges with two equivalent LiO5 square pyramids, an edgeedge with one NbO5 trigonal bipyramid, edges with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.98–2.35 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO5 square pyramids, a cornercorner with one NbO5 trigonal bipyramid, corners with four equivalent LiO4 trigonal pyramids, edges with four equivalent LiO5 square pyramids, edges with two equivalent NbO5 trigonal bipyramids, and edges with two equivalent LiO4 trigonal pyramids. There are one shorter (2.01 Å) and four longer (2.09 Å) Li–O bond lengths. Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with six equivalent LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, corners with four equivalent LiO4 trigonal pyramids, edges with two equivalent LiO5 square pyramids, edges with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Nb–O bond distances ranging from 1.89–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Nb5+ atom to form OLi4Nb trigonal bipyramids that share corners with three OLi5Nb octahedra, corners with two equivalent OLi4Nb trigonal bipyramids, edges with six OLi5Nb octahedra, and an edgeedge with one OLi4Nb trigonal bipyramid. The corner-sharing octahedra tilt angles range from 27–68°. In the second O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form distorted OLi5Nb octahedra that share corners with four OLi5Nb octahedra, corners with two equivalent OLi4Nb trigonal bipyramids, edges with four OLi5Nb octahedra, and edges with four equivalent OLi4Nb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–33°. In the third O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form distorted OLi5Nb octahedra that share corners with four equivalent OLi5Nb octahedra, corners with two equivalent OLi4Nb trigonal bipyramids, edges with four equivalent OLi5Nb octahedra, and edges with four equivalent OLi4Nb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–33°.