Materials Data on Li3Co2Si3O10 by Materials Project

Abstract

Li3Co2Si3O10 is Chalcostibite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four SiO4 tetrahedra, corners with three equivalent CoO5 trigonal bipyramids, an edgeedge with one CoO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–2.05 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with five SiO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.30 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one LiO5 square pyramid, corners with four SiO4 tetrahedra, corners with three equivalent CoO5 trigonal bipyramids, an edgeedge with one CoO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. 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 trigonal pyramids that share corners with four SiO4 tetrahedra, corners with three equivalent CoO5 trigonal bipyramids, an edgeedge with one CoO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.38 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four SiO4 tetrahedra, corners with three equivalent CoO5 trigonal bipyramids, an edgeedge with one CoO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. There are four inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with five SiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one LiO5 square pyramid, an edgeedge with one CoO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 2.01–2.24 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share a cornercorner with one LiO5 square pyramid, corners with five SiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CoO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 1.86–2.29 Å. In the third Co+2.50+ site, Co+2.50+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with five SiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CoO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 1.91–2.47 Å. In the fourth Co+2.50+ site, Co+2.50+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with five SiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CoO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 1.99–2.22 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with two CoO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with four CoO5 trigonal bipyramids, and corners with four LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, a cornercorner with one SiO4 tetrahedra, corners with four CoO5 trigonal bipyramids, and corners with four LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with four CoO5 trigonal bipyramids, and corners with four LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, corners with four CoO5 trigonal bipyramids, and corners with four LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, corners with two SiO4 tetrahedra, corners with two CoO5 trigonal bipyramids, and an edgeedge with one LiO5 square pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co+2.50+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co+2.50+, and one Si4+ atom. In the third O2- site, O2- is bonded to two Li1+, one Co+2.50+, and one Si4+ atom to form distorted OLi2CoSi tetrahedra that share corners with three equivalent OLiCo2Si tetrahedra and edges with two OLi2CoSi tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Co+2.50+, and one Si4+ atom to form distorted edge-sharing OLi2CoSi tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded to one Li1+, two Co+2.50+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiCo2Si tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two Co+2.50+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiCo2Si tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co+2.50+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.50+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.50+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co+2.50+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Co+2.50+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Co+2.50+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiCo2Si tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded to two Li1+, one Co+2.50+, and one Si4+ atom to form distorted OLi2CoSi tetrahedra that share corners with three equivalent OLiCo2Si tetrahedra and an edgeedge with one OLi2CoSi tetrahedra. In the eighteenth O2- site, O2- is bonded to two Li1+, one Co+2.50+, and one Si4+ atom to form distorted OLi2CoSi tetrahedra that share corners with three equivalent OLiCo2Si tetrahedra and edges with two OLi2CoSi tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co+2.50+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co+2.50+, and one Si4+ atom.