Materials Data on K2Li14Zr3O14 by Materials Project

Abstract

K2Li14Zr3O14 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (3.01 Å) and two longer (3.10 Å) K–O bond lengths. 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 a cornercorner with one ZrO6 octahedra, corners with seven LiO4 tetrahedra, edges with two ZrO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 1.97–2.13 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four ZrO6 octahedra, corners with six LiO4 tetrahedra, and edges with five LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–38°. There is two shorter (1.96 Å) and two longer (1.98 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three ZrO6 octahedra, corners with five LiO4 tetrahedra, an edgeedge with one ZrO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–37°. There are a spread of Li–O bond distances ranging from 1.91–2.14 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with eight LiO4 tetrahedra, edges with two equivalent ZrO6 octahedra, and edges with eight equivalent LiO4 tetrahedra. There are two shorter (2.12 Å) and four longer (2.15 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with ten LiO4 tetrahedra, an edgeedge with one ZrO6 octahedra, and edges with six LiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Zr4+ atoms to form distorted OLi3Zr2 square pyramids that share corners with two equivalent OLi3Zr2 square pyramids, edges with two equivalent OLi6Zr hexagonal pyramids, and an edgeedge with one OLi3Zr2 square pyramid. In the second O2- site, O2- is bonded in a 7-coordinate geometry to two equivalent K1+, four Li1+, and one Zr4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, four Li1+, and one Zr4+ atom. In the fourth O2- site, O2- is bonded to six Li1+ and one Zr4+ atom to form distorted OLi6Zr hexagonal pyramids that share a cornercorner with one OLi6Zr hexagonal pyramid, an edgeedge with one OLi6Zr hexagonal pyramid, and edges with four equivalent OLi3Zr2 square pyramids.