Materials Data on Li2CuB4(PbO5)2 by Materials Project

Abstract

Li2Pb2CuB4O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal pyramidal geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.23 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.41 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and two equivalent Pb2+ atoms.