DOI: 10.17188/1299791
title: Materials Data on Li5TaO5 by Materials Project

description: Li5TaO5 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 five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one LiO5 square pyramid, corners with four equivalent LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with three equivalent TaO5 trigonal bipyramids, edges with two equivalent LiO5 square pyramids, edges with two equivalent LiO4 tetrahedra, an edgeedge with one TaO5 trigonal bipyramid, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.36 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent LiO5 square pyramids, a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with two equivalent TaO5 trigonal bipyramids, edges with two equivalent LiO5 square pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one TaO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.12 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, corners with four equivalent LiO4 tetrahedra, a cornercorner with one TaO5 trigonal bipyramid, edges with four equivalent LiO5 square pyramids, edges with two equivalent LiO4 tetrahedra, and edges with two equivalent TaO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.09 Å. Ta5+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with six equivalent LiO5 square pyramids, corners with four equivalent LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with two equivalent LiO5 square pyramids, edges with two equivalent LiO4 tetrahedra, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.89–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Ta5+ atom to form distorted OLi5Ta octahedra that share corners with four OLi5Ta octahedra, corners with two equivalent OLi4Ta trigonal bipyramids, edges with four OLi5Ta octahedra, and edges with four equivalent OLi4Ta trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–34°. In the second O2- site, O2- is bonded to four Li1+ and one Ta5+ atom to form OLi4Ta trigonal bipyramids that share corners with three OLi5Ta octahedra, corners with two equivalent OLi4Ta trigonal bipyramids, edges with six OLi5Ta octahedra, and an edgeedge with one OLi4Ta trigonal bipyramid. The corner-sharing octahedra tilt angles range from 27–69°. In the third O2- site, O2- is bonded to five Li1+ and one Ta5+ atom to form distorted OLi5Ta octahedra that share corners with four equivalent OLi5Ta octahedra, corners with two equivalent OLi4Ta trigonal bipyramids, edges with four equivalent OLi5Ta octahedra, and edges with four equivalent OLi4Ta trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–34°.