Materials Data on LiCoSiO4 by Materials Project

Abstract

LiCoSiO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.16 Å. Co3+ is bonded to four O2- atoms to form CoO4 trigonal pyramids that share corners with four equivalent SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.83–1.92 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CoO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one Si4+ atom.