Materials Data on Li7ZrO6 by Materials Project

Li7ZrO6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent ZrO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one ZrO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent ZrO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one ZrO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–63°. There are a spread of Li–O bond distances ranging from 1.89–2.06 Å. In the third Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent ZrO6 octahedra, and edges with six LiO4 tetrahedra. There are three shorter (2.13 Å) and three longer (2.46 Å) Li–O bond lengths. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, and edges with six LiO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.15 Å) Zr–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to five Li and one Zr atom. In the second O site, O is bonded to five Li and one Zr atom to form a mixture of distorted corner and edge-sharing OLi5Zr pentagonal pyramids.