Materials Data on Li6Co6O5F11 by Materials Project

Abstract

Li6Co6O5F11 is Spinel-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 tetrahedra that share a cornercorner with one LiOF5 octahedra and corners with eleven CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six LiF4 tetrahedra, an edgeedge with one LiOF5 octahedra, and edges with five CoO3F3 octahedra. There are a spread of Li–F bond distances ranging from 2.00–2.20 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiF6 octahedra and corners with eight CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–F bond distances ranging from 1.93–2.14 Å. In the fourth Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with five LiF6 octahedra and corners with seven CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. The Li–O bond length is 1.91 Å. There are a spread of Li–F bond distances ranging from 1.93–1.98 Å. In the fifth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with five CoOF5 octahedra. The Li–O bond length is 2.12 Å. There are a spread of Li–F bond distances ranging from 2.06–2.12 Å. In the sixth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent LiOF5 octahedra and corners with ten CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Li–F bond distances ranging from 1.95–2.01 Å. There are six inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with five CoO3F3 octahedra. There are two shorter (2.03 Å) and one longer (2.04 Å) Co–O bond lengths. There are two shorter (2.11 Å) and one longer (2.16 Å) Co–F bond lengths. In the second Co+2.50+ site, Co+2.50+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiOF5 octahedra, and edges with five CoO3F3 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.93 Å. There are a spread of Co–F bond distances ranging from 2.19–2.25 Å. In the third Co+2.50+ site, Co+2.50+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with six LiO4 tetrahedra, edges with three LiF6 octahedra, and edges with three CoOF5 octahedra. The Co–O bond length is 1.84 Å. There are a spread of Co–F bond distances ranging from 2.01–2.13 Å. In the fourth Co+2.50+ site, Co+2.50+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with five CoO3F3 octahedra. There are a spread of Co–O bond distances ranging from 1.93–2.00 Å. There are a spread of Co–F bond distances ranging from 2.13–2.18 Å. In the fifth Co+2.50+ site, Co+2.50+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with five CoO3F3 octahedra. There are a spread of Co–O bond distances ranging from 1.93–1.99 Å. There are a spread of Co–F bond distances ranging from 2.12–2.17 Å. In the sixth Co+2.50+ site, Co+2.50+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with six LiO4 tetrahedra, edges with three LiF6 octahedra, and edges with three CoOF5 octahedra. The Co–O bond length is 1.88 Å. There are a spread of Co–F bond distances ranging from 2.01–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+2.50+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+2.50+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+2.50+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Co+2.50+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+2.50+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Co+2.50+ atoms. In the second F1- site, F1- is bonded to two Li1+ and two Co+2.50+ atoms to form a mixture of distorted corner and edge-sharing FLi2Co2 trigonal pyramids. In the third F1- site, F1- is bonded to two Li1+ and two Co+2.50+ atoms to form a mixture of distorted corner and edge-sharing FLi2Co2 trigonal pyramids. In the fourth F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Co+2.50+ atom. In the fifth F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Co+2.50+ atom. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Co+2.50+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Co+2.50+ atoms. In the eighth F1- site, F1- is bonded to two Li1+ and two Co+2.50+ atoms to form a mixture of distorted corner and edge-sharing FLi2Co2 tetrahedra. In the ninth F1- site, F1- is bonded to two Li1+ and two Co+2.50+ atoms to form a mixture of distorted corner and edge-sharing FLi2Co2 trigonal pyramids. In the tenth F1- site, F1- is bonded to two Li1+ and two Co+2.50+ atoms to form a mixture of distorted corner and edge-sharing FLi2Co2 tetrahedra. In the eleventh F1- site, F1- is bonded to two Li1+ and two Co+2.50+ atoms to form a mixture of distorted corner and edge-sharing FLi2Co2 tetrahedra.