Materials Data on Li2CuSiO4 by Materials Project

Abstract

Li2CuSiO4 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (2.00 Å) Cu–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra. All Si–O bond lengths are 1.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2CuSi tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2CuSi tetrahedra.