Materials Data on Li3CuSiO4 by Materials Project
Li3CuSiO4 is Aluminum carbonitride-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 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 1.95–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.16 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.58 Å. Cu1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 2.13–2.28 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cu1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Cu1+, and one Si4+ atom. In the third O2- site, O2- is bonded to three Li1+, one Cu1+, and one Si4+ atom to form distorted corner-sharing OLi3CuSi trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cu1+, and one Si4+ atom.