Materials Data on Li5Co7O3F13 by Materials Project

Abstract

Li5Co7O3F13 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with two equivalent CoO2F2 tetrahedra, corners with four LiOF3 tetrahedra, and edges with six CoO2F4 octahedra. The Li–O bond length is 2.01 Å. There are a spread of Li–F bond distances ranging from 2.06–2.20 Å. In the second Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with three LiOF5 octahedra and corners with nine CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. The Li–O bond length is 1.98 Å. There is two shorter (1.97 Å) and one longer (2.00 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three LiOF5 octahedra and corners with nine CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–F bond distances ranging from 1.94–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share a cornercorner with one CoO2F2 tetrahedra, corners with five LiOF3 tetrahedra, and edges with six CoOF5 octahedra. There are a spread of Li–F bond distances ranging from 2.06–2.11 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three LiOF5 octahedra and corners with nine CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–F bond distances ranging from 1.97–2.02 Å. There are seven inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to two O2- and two F1- atoms to form CoO2F2 tetrahedra that share corners with three LiOF5 octahedra and corners with nine CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There is one shorter (1.88 Å) and one longer (1.92 Å) Co–O bond length. There are one shorter (2.05 Å) and one longer (2.06 Å) Co–F bond lengths. In the second Co2+ site, Co2+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with three equivalent LiF4 tetrahedra, corners with three equivalent CoO2F2 tetrahedra, edges with two LiOF5 octahedra, and edges with four CoOF5 octahedra. There is one shorter (1.95 Å) and one longer (2.02 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.13–2.21 Å. In the third Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with two equivalent CoO2F2 tetrahedra, corners with four LiOF3 tetrahedra, edges with two equivalent LiOF5 octahedra, and edges with four CoO2F4 octahedra. The Co–O bond length is 1.96 Å. There are a spread of Co–F bond distances ranging from 2.07–2.14 Å. In the fourth Co2+ site, Co2+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with two equivalent CoO2F2 tetrahedra, corners with four LiOF3 tetrahedra, edges with two equivalent LiOF5 octahedra, and edges with four CoOF5 octahedra. There are one shorter (1.96 Å) and one longer (2.04 Å) Co–O bond lengths. There are a spread of Co–F bond distances ranging from 2.12–2.19 Å. In the fifth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with six LiOF3 tetrahedra, edges with two LiOF5 octahedra, and edges with four CoOF5 octahedra. The Co–O bond length is 1.96 Å. There are a spread of Co–F bond distances ranging from 2.08–2.15 Å. In the sixth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share a cornercorner with one CoO2F2 tetrahedra, corners with five LiOF3 tetrahedra, edges with two equivalent LiF6 octahedra, and edges with four CoOF5 octahedra. The Co–O bond length is 1.95 Å. There are a spread of Co–F bond distances ranging from 2.09–2.16 Å. In the seventh Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share a cornercorner with one CoO2F2 tetrahedra, corners with five LiOF3 tetrahedra, edges with two equivalent LiF6 octahedra, and edges with four CoOF5 octahedra. The Co–O bond length is 1.95 Å. There are a spread of Co–F bond distances ranging from 2.10–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Co2+ atoms to form distorted OLiCo3 tetrahedra that share corners with four FLi2Co2 trigonal pyramids. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Co2+ atoms. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Co2+ atoms. In the fourth F1- site, F1- is bonded to two Li1+ and two Co2+ atoms to form distorted FLi2Co2 trigonal pyramids that share corners with two FLiCo3 trigonal pyramids and an edgeedge with one FLi2Co2 trigonal pyramid. In the fifth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the sixth F1- site, F1- is bonded to two Li1+ and two Co2+ atoms to form distorted FLi2Co2 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra and an edgeedge with one FLi2Co2 trigonal pyramid. In the seventh F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Co2+ atoms. In the eighth F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the ninth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Co2+ atoms. In the tenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Co2+ atoms. In the eleventh F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Co2+ atoms. In the twelfth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share corners with two equivalent OLiCo3 tetrahedra, corners with two FLi2Co2 trigonal pyramids, and an edgeedge with one FLi2Co2 trigonal pyramid. In the thirteenth F1- site, F1- is bonded to two Li1+ and two Co2+ atoms to form distorted FLi2Co2 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with two FLi2Co2 trigonal pyramids, and an edgeedge with one FLiCo3 trigonal pyramid.