Materials Data on K3Li2Nb5O15 by Materials Project

Abstract

K3Li2Nb5O15 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share faces with two equivalent KO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.81–2.97 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.35 Å. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.30 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of Nb–O bond distances ranging from 1.87–2.30 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Nb–O bond distances ranging from 1.86–2.32 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Li1+, and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, one Li1+, and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Li1+, and two equivalent Nb5+ atoms.