Materials Data on KLi2BO3 by Materials Project

Abstract

KLi2BO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.64 Å) and two longer (2.79 Å) K–O bond lengths. Li1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.08 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Li1+, and one B3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, four equivalent Li1+, and one B3+ atom.