Materials Data on Li3Co2OF5 by Materials Project

Abstract

Li3Co2OF5 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 two O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent CoO2F4 octahedra, corners with four LiF6 octahedra, edges with four LiO2F4 octahedra, and edges with six CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are one shorter (2.18 Å) and one longer (2.19 Å) Li–O bond lengths. There are one shorter (2.09 Å) and three longer (2.10 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to two O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent CoO2F4 octahedra, corners with four LiF6 octahedra, edges with four LiO2F4 octahedra, and edges with six CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are one shorter (2.08 Å) and one longer (2.10 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.07–2.19 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four LiO2F4 octahedra, edges with four LiF6 octahedra, and edges with four CoF6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–F bond distances ranging from 2.05–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four LiO2F4 octahedra, edges with four LiO2F4 octahedra, and edges with five CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–F bond distances ranging from 1.95–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four LiO2F4 octahedra, edges with four LiF6 octahedra, and edges with five CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–F bond distances ranging from 1.95–2.26 Å. In the sixth Li1+ site, Li1+ is bonded to two O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent CoO2F4 octahedra, corners with four LiO2F4 octahedra, edges with four LiO2F4 octahedra, and edges with six CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are one shorter (2.08 Å) and one longer (2.10 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.08–2.18 Å. There are four 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 two equivalent LiO2F4 octahedra, edges with four CoO2F4 octahedra, and edges with eight LiO2F4 octahedra. The corner-sharing octahedral tilt angles are 1°. There are one shorter (2.02 Å) and one longer (2.03 Å) Co–O bond lengths. There are a spread of Co–F bond distances ranging from 2.09–2.11 Å. In the second Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four CoO2F4 octahedra, and edges with eight LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Co–F bond distances ranging from 1.99–2.14 Å. In the third Co2+ site, Co2+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra, corners with four CoO2F4 octahedra, edges with two equivalent CoO2F4 octahedra, and edges with eight LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. Both Co–O bond lengths are 2.02 Å. There are a spread of Co–F bond distances ranging from 2.12–2.20 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 LiO2F4 octahedra, corners with four CoO2F4 octahedra, edges with two equivalent CoO2F4 octahedra, and edges with eight LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are one shorter (2.01 Å) and one longer (2.03 Å) Co–O bond lengths. There are a spread of Co–F bond distances ranging from 2.13–2.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Co2+ atoms to form OLi3Co3 octahedra that share corners with two equivalent OLi3Co3 octahedra, corners with four FLi3Co2 square pyramids, edges with two equivalent OLi3Co3 octahedra, and edges with ten FLi3Co2 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to three Li1+ and three Co2+ atoms to form OLi3Co3 octahedra that share corners with two equivalent OLi3Co3 octahedra, corners with four FLi3Co2 square pyramids, edges with two equivalent OLi3Co3 octahedra, and edges with ten FLi3Co2 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and two Co2+ atoms to form FLi3Co2 square pyramids that share corners with seven FLi3Co2 square pyramids, edges with four OLi3Co3 octahedra, and edges with four FLi3Co2 square pyramids. In the second F1- site, F1- is bonded in a square co-planar geometry to three Li1+ and one Co2+ atom. In the third F1- site, F1- is bonded to three Li1+ and two Co2+ atoms to form FLi3Co2 square pyramids that share corners with two equivalent OLi3Co3 octahedra, corners with five FLi3Co2 square pyramids, an edgeedge with one OLi3Co3 octahedra, and edges with five FLi3Co2 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the fourth F1- site, F1- is bonded to three Li1+ and two Co2+ atoms to form FLi3Co2 square pyramids that share corners with seven FLi3Co2 square pyramids, edges with four OLi3Co3 octahedra, and edges with four FLi3Co2 square pyramids. In the fifth F1- site, F1- is bonded to three Li1+ and two Co2+ atoms to form FLi3Co2 square pyramids that share corners with two equivalent OLi3Co3 octahedra, corners with five FLi3Co2 square pyramids, an edgeedge with one OLi3Co3 octahedra, and edges with five FLi3Co2 square pyramids. The corner-sharing octahedra tilt angles range from 3–6°. In the sixth F1- site, F1- is bonded in a square co-planar geometry to three Li1+ and one Co2+ atom. In the seventh F1- site, F1- is bonded to three Li1+ and two Co2+ atoms to form FLi3Co2 square pyramids that share corners with two equivalent OLi3Co3 octahedra, corners with five FLi3Co2 square pyramids, an edgeedge with one OLi3Co3 octahedra, and edges with five FLi3Co2 square pyramids. The corner-sharing octahedra tilt angles range from 3–6°. In the eighth F1- site, F1- is bonded to three Li1+ and two Co2+ atoms to form FLi3Co2 square pyramids that share corners with seven FLi3Co2 square pyramids, edges with four OLi3Co3 octahedra, and edges with four FLi3Co2 square pyramids. In the ninth F1- site, F1- is bonded to three Li1+ and two Co2+ atoms to form FLi3Co2 square pyramids that share corners with two equivalent OLi3Co3 octahedra, corners with five FLi3Co2 square pyramids, an edgeedge with one OLi3Co3 octahedra, and edges with five FLi3Co2 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the tenth F1- site, F1- is bonded to three Li1+ and two Co2+ atoms to form FLi3Co2 square pyramids that share corners with seven FLi3Co2 square pyramids, edges with four OLi3Co3 octahedra, and edges with four FLi3Co2 square pyramids.