Materials Data on K3Na2LiTeO6 by Materials Project

Abstract

K3Na2LiTeO6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first 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 2.63–3.23 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.03 Å. In the third 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 2.60–2.88 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.51 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.55 Å. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.97–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Na1+, one Li1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, two Na1+, one Li1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three K1+, one Na1+, one Li1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to four K1+, two Na1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Na1+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, two Na1+, one Li1+, and one Te6+ atom.