DOI: 10.17188/1294897
title: Materials Data on Li3Co2(SiO4)2 by Materials Project

description: Li3Co2(SiO4)2 is Clathrate-derived structured and crystallizes in the triclinic P1 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 two equivalent CoO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four CoO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CoO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.08 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.84–1.91 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.93–2.03 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 CoO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four CoO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Co+2.50+, and one Si4+ atom to form distorted corner-sharing OLi2CoSi tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Co+2.50+, and one Si4+ atom to form distorted corner-sharing OLi2CoSi tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.50+, and one Si4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Co+2.50+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi2CoSi trigonal pyramids. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.50+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Co+2.50+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi2CoSi tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co+2.50+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co+2.50+, and one Si4+ atom.