Materials Data on LiFeSiO4 by Materials Project

Abstract

LiFeSiO4 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three LiFeSiO4 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.03 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is one shorter (1.81 Å) and three longer (1.93 Å) Fe–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Fe3+ and one Si4+ atom.