Materials Data on Li3Fe2(SiO4)2 by Materials Project

Abstract

Li3Fe2(SiO4)2 crystallizes in the monoclinic Pc 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 FeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.17 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four FeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.16 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 1.92–2.14 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.11 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.94 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 six LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.70 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 six LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.71 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the seventh O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the eighth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra.