Materials Data on K3Li3TeO6 by Materials Project

Abstract

K3Li3TeO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to three O2- atoms. There are one shorter (2.73 Å) and two longer (2.74 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.54–2.88 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.90 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.13 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.96–1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two K1+, two equivalent Li1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to four K1+, two Li1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, two Li1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to two K1+, two equivalent Li1+, and one Te6+ atom.