Materials Data on Li2FeSiO4 by Materials Project

Abstract

Li2FeSiO4 is Stannite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 FeO4 tetrahedra, corners with four SiO4 tetrahedra, and corners with six LiO4 tetrahedra. There are three shorter (1.99 Å) and one longer (2.05 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four FeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four FeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four SiO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four SiO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four SiO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Fe2+, and one Si4+ atom to form distorted corner-sharing OLiFe2Si tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form corner-sharing OLi3Si tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Fe2+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Fe2+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+, one Fe2+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the sixth O2- site, O2- is bonded to two Li1+, one Fe2+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the seventh O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form corner-sharing OLi3Si tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two Fe2+, and one Si4+ atom to form distorted corner-sharing OLiFe2Si tetrahedra.