Materials Data on Li5Co2(SiO5)2 by Materials Project

Abstract

Li5Co2(SiO5)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO4 tetrahedra, corners with three SiO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.11 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO4 tetrahedra, corners with three SiO4 tetrahedra, and corners with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with three SiO4 tetrahedra, and corners with four CoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra, corners with four SiO4 tetrahedra, and corners with seven LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra, corners with four SiO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.22 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.79–1.85 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.84–1.91 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 two equivalent CoO4 tetrahedra and corners with nine LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Co+3.50+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two Co+3.50+ atoms to form corner-sharing OLi2Co2 tetrahedra. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted corner-sharing OLi3Si tetrahedra. In the fifth O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form corner-sharing OLi3Si tetrahedra. In the sixth O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form corner-sharing OLi3Si tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+3.50+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+3.50+, and one Si4+ atom. In the ninth O2- site, O2- is bonded to two Li1+, one Co+3.50+, and one Si4+ atom to form corner-sharing OLi2CoSi tetrahedra. In the tenth O2- site, O2- is bonded to two Li1+, one Co+3.50+, and one Si4+ atom to form corner-sharing OLi2CoSi tetrahedra.