Materials Data on Li6Bi2O7 by Materials Project

Abstract

Li6Bi2O7 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 five O2- atoms to form LiO5 trigonal bipyramids that share corners with four equivalent LiO5 square pyramids, a cornercorner with one LiO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, edges with four equivalent BiO6 octahedra, edges with two equivalent LiO5 square pyramids, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.34 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with three equivalent LiO5 square pyramids, corners with three equivalent LiO4 tetrahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with four equivalent BiO6 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 2.08–2.36 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with five equivalent BiO6 octahedra, corners with three equivalent LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one BiO6 octahedra, an edgeedge with one LiO5 square pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–80°. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent BiO6 octahedra, corners with five equivalent LiO4 tetrahedra, an edgeedge with one BiO6 octahedra, edges with four equivalent LiO5 square pyramids, an edgeedge with one LiO4 tetrahedra, and edges with four equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Bi–O bond distances ranging from 2.17–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Bi4+ atoms to form OLi4Bi2 octahedra that share corners with six equivalent OLi5Bi octahedra, edges with six OLi4Bi2 octahedra, and edges with four equivalent OLi3Bi2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–21°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Bi4+ atoms to form distorted OLi4Bi2 octahedra that share corners with six equivalent OLi3Bi2 trigonal bipyramids, edges with eight OLi4Bi2 octahedra, and an edgeedge with one OLi3Bi2 trigonal bipyramid. In the third O2- site, O2- is bonded to five Li1+ and one Bi4+ atom to form OLi5Bi octahedra that share corners with three equivalent OLi4Bi2 octahedra, a cornercorner with one OLi3Bi2 trigonal bipyramid, edges with seven OLi4Bi2 octahedra, and edges with three equivalent OLi3Bi2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–21°. In the fourth O2- site, O2- is bonded to three Li1+ and two equivalent Bi4+ atoms to form distorted OLi3Bi2 trigonal bipyramids that share corners with seven OLi4Bi2 octahedra, corners with two equivalent OLi3Bi2 trigonal bipyramids, and edges with six OLi4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 5–82°.