Materials Data on K2LiNbO4 by Materials Project

Abstract

K2LiNbO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.20 Å. 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 2.67–3.38 Å. Li1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.65 Å. Nb5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.85 Å) and three longer (1.89 Å) Nb–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, two equivalent Li1+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom.