Materials Data on Li6Tb2O7 by Materials Project

Abstract

Li6Tb2O7 crystallizes in the monoclinic P2_1/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 tetrahedra that share corners with five equivalent TbO6 octahedra, corners with four LiO5 trigonal bipyramids, an edgeedge with one TbO6 octahedra, an edgeedge with one LiO4 tetrahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–79°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra, corners with seven LiO5 trigonal bipyramids, edges with four equivalent TbO6 octahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.12–2.32 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with seven LiO5 trigonal bipyramids, edges with four equivalent TbO6 octahedra, edges with two equivalent LiO4 tetrahedra, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.02–2.39 Å. Tb4+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with three equivalent TbO6 octahedra, corners with five equivalent LiO4 tetrahedra, an edgeedge with one TbO6 octahedra, an edgeedge with one LiO4 tetrahedra, and edges with eight LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of Tb–O bond distances ranging from 2.20–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Tb4+ atoms to form OLi4Tb2 octahedra that share corners with six equivalent OLi3Tb2 trigonal bipyramids, edges with eight OLi4Tb2 octahedra, and an edgeedge with one OLi3Tb2 trigonal bipyramid. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Tb4+ atoms to form distorted OLi3Tb2 trigonal bipyramids that share corners with seven OLi4Tb2 octahedra, corners with two equivalent OLi3Tb2 trigonal bipyramids, and edges with six OLi4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 4–79°. In the third O2- site, O2- is bonded to five Li1+ and one Tb4+ atom to form OLi5Tb octahedra that share corners with three equivalent OLi4Tb2 octahedra, a cornercorner with one OLi3Tb2 trigonal bipyramid, edges with seven OLi4Tb2 octahedra, and edges with three equivalent OLi3Tb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–22°. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent Tb4+ atoms to form OLi4Tb2 octahedra that share corners with six equivalent OLi5Tb octahedra, edges with six OLi4Tb2 octahedra, and edges with four equivalent OLi3Tb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–22°.