Materials Data on LiCo2OF3 by Materials Project

Abstract

LiCo2OF3 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 six CoO2F2 tetrahedra, edges with two LiOF5 octahedra, and edges with four CoO2F4 octahedra. The Li–O bond length is 1.98 Å. There are a spread of Li–F bond distances ranging from 2.04–2.13 Å. In the second Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six CoO2F2 tetrahedra, edges with two LiOF5 octahedra, and edges with four CoO2F4 octahedra. The Li–O bond length is 2.00 Å. There are a spread of Li–F bond distances ranging from 2.01–2.18 Å. In the third Li1+ site, Li1+ is bonded to two O2- and four F1- atoms to form LiO2F4 octahedra that share corners with six CoO2F2 tetrahedra, edges with two LiOF5 octahedra, and edges with four CoO2F4 octahedra. There are one shorter (2.02 Å) and one longer (2.06 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.07–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six CoO2F2 tetrahedra, edges with two LiOF5 octahedra, and edges with four CoO2F4 octahedra. There are a spread of Li–F bond distances ranging from 1.98–2.13 Å. There are eight inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with six CoO2F2 tetrahedra, edges with two CoO3F3 octahedra, and edges with four LiOF5 octahedra. There is one shorter (1.95 Å) and one longer (1.98 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.15–2.23 Å. In the second Co2+ site, Co2+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with six CoO2F2 tetrahedra, edges with two CoO3F3 octahedra, and edges with four LiOF5 octahedra. Both Co–O bond lengths are 1.98 Å. There are a spread of Co–F bond distances ranging from 2.14–2.20 Å. In the third Co2+ site, Co2+ is bonded to one O2- and three F1- atoms to form CoOF3 tetrahedra that share corners with six LiOF5 octahedra and corners with six CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–68°. The Co–O bond length is 1.88 Å. There are a spread of Co–F bond distances ranging from 1.99–2.09 Å. In the fourth Co2+ site, Co2+ is bonded to one O2- and three F1- atoms to form CoOF3 tetrahedra that share corners with six LiOF5 octahedra and corners with six CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. The Co–O bond length is 1.87 Å. There are a spread of Co–F bond distances ranging from 1.97–2.03 Å. In the fifth Co2+ site, Co2+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with six CoO2F2 tetrahedra, edges with two CoO2F4 octahedra, and edges with four LiOF5 octahedra. There are one shorter (1.99 Å) and two longer (2.04 Å) Co–O bond lengths. There are a spread of Co–F bond distances ranging from 2.19–2.25 Å. In the sixth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with six CoO2F2 tetrahedra, edges with two CoO2F4 octahedra, and edges with four LiOF5 octahedra. The Co–O bond length is 1.91 Å. There are a spread of Co–F bond distances ranging from 2.09–2.17 Å. In the seventh Co2+ site, Co2+ is bonded to two O2- and two F1- atoms to form CoO2F2 tetrahedra that share corners with six LiOF5 octahedra and corners with six CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There is one shorter (1.91 Å) and one longer (1.94 Å) Co–O bond length. There are one shorter (2.03 Å) and one longer (2.08 Å) Co–F bond lengths. In the eighth Co2+ site, Co2+ is bonded to four F1- atoms to form CoF4 tetrahedra that share corners with six LiOF5 octahedra and corners with six CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Co–F bond distances ranging from 1.94–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three 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 corner-sharing OLiCo3 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+ and three Co2+ atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted 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 in a rectangular see-saw-like geometry to two Li1+ and two Co2+ atoms. In the fifth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Co2+ atoms. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Co2+ atoms. 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 distorted rectangular see-saw-like geometry to two Li1+ and two Co2+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to two Li1+ and two Co2+ atoms. In the eleventh F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the twelfth F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms.