Materials Data on Li2CuSiO4 by Materials Project

Abstract

Li2CuSiO4 is beta beryllia-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.07 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. All Si–O bond lengths are 1.65 Å. There are three 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 corner and edge-sharing OLi2CuSi trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one Si4+ atom to form corner-sharing OLi2CuSi tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one Si4+ atom to form corner-sharing OLi2CuSi tetrahedra.