Materials Data on K2LiBO3 by Materials Project

Abstract

K2LiBO3 crystallizes in the monoclinic C2 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 one Li1+ and six O2- atoms. The K–Li bond length is 2.79 Å. There are a spread of K–O bond distances ranging from 2.63–2.99 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. All K–O bond lengths are 2.89 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to two equivalent Li1+ and eight O2- atoms. Both K–Li bond lengths are 2.82 Å. There are a spread of K–O bond distances ranging from 2.71–3.14 Å. Li1+ is bonded to two K1+ and four O2- atoms to form a mixture of distorted corner and face-sharing LiK2O4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, two equivalent Li1+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, two equivalent Li1+, and one B3+ atom.