Materials Data on K3Li2Nb5O15 by Materials Project

Abstract

K3Li2Nb5O15 crystallizes in the tetragonal P4/mbm 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 eight shorter (2.85 Å) and four longer (2.95 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.41 Å. Li1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.57 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are four shorter (1.99 Å) and two longer (2.02 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are a spread of Nb–O bond distances ranging from 1.97–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+, one Li1+, and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, two equivalent Li1+, and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a square co-planar geometry to two equivalent K1+, two equivalent Li1+, and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Li1+, and two equivalent Nb5+ atoms.