Materials Data on KLiZn3O4 by Materials Project

Abstract

KLiZn3O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.89–2.99 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with six ZnO4 trigonal pyramids, and edges with two equivalent ZnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.21 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with six ZnO4 trigonal pyramids, and edges with two equivalent LiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 trigonal pyramids that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, corners with two equivalent ZnO4 trigonal pyramids, and edges with two equivalent ZnO4 trigonal pyramids. There are a spread of Zn–O bond distances ranging from 1.95–2.26 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 trigonal pyramids that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, corners with two equivalent ZnO4 trigonal pyramids, and edges with two equivalent ZnO4 trigonal pyramids. There are a spread of Zn–O bond distances ranging from 1.92–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Li1+, and three Zn2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and four Zn2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Li1+, and three Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Li1+, and two Zn2+ atoms.