Materials Data on LiFe2SiO4 by Materials Project

Abstract

LiFe2SiO4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. Fe is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.35 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Li, two equivalent Fe, and one Si atom. In the second O site, O is bonded to one Li, two equivalent Fe, and one Si atom to form corner-sharing OLiFe2Si tetrahedra. In the third O site, O is bonded to one Li, two equivalent Fe, and one Si atom to form distorted corner-sharing OLiFe2Si trigonal pyramids.