Materials Data on LiCoF3 by Materials Project

Abstract

LiCoF3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three equivalent CoF6 octahedra, edges with three equivalent CoF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one CoF6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 45°. There are a spread of Li–F bond distances ranging from 1.96–2.02 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.38 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three equivalent CoF6 octahedra, edges with three equivalent CoF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one CoF6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Li–F bond distances ranging from 1.93–2.15 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with three equivalent LiF6 octahedra, corners with three equivalent CoF6 octahedra, corners with three equivalent CoF6 pentagonal pyramids, and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Co–F bond distances ranging from 1.99–2.19 Å. In the second Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with three equivalent LiF6 octahedra, corners with three equivalent CoF6 octahedra, corners with three equivalent CoF6 pentagonal pyramids, and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Co–F bond distances ranging from 2.07–2.09 Å. In the third Co2+ site, Co2+ is bonded to six F1- atoms to form distorted CoF6 pentagonal pyramids that share corners with six CoF6 octahedra and faces with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of Co–F bond distances ranging from 2.02–2.19 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Co2+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Co2+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to one 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 three FLi3Co2 trigonal bipyramids, corners with four FLi2Co2 trigonal pyramids, edges with three FLi3Co2 trigonal bipyramids, and edges with two FLi2Co2 trigonal pyramids. In the fifth F1- site, F1- is bonded to three Li1+ and two Co2+ atoms to form distorted FLi3Co2 trigonal bipyramids that share corners with two FLi3Co2 trigonal bipyramids, corners with three FLi2Co2 trigonal pyramids, edges with four FLi3Co2 trigonal bipyramids, and edges with three FLi2Co2 trigonal pyramids. In the sixth F1- site, F1- is bonded to three Li1+ and two Co2+ atoms to form distorted FLi3Co2 trigonal bipyramids that share corners with two FLi3Co2 trigonal bipyramids, corners with three FLi2Co2 trigonal pyramids, edges with four FLi3Co2 trigonal bipyramids, and edges with three FLi2Co2 trigonal pyramids. In the seventh F1- site, F1- is bonded to two Li1+ and two Co2+ atoms to form distorted FLi2Co2 trigonal pyramids that share corners with three FLi3Co2 trigonal bipyramids, corners with four FLi2Co2 trigonal pyramids, edges with three FLi3Co2 trigonal bipyramids, and edges with two FLi2Co2 trigonal pyramids. In the eighth F1- site, F1- is bonded to two Li1+ and two Co2+ atoms to form distorted FLi2Co2 trigonal pyramids that share corners with three FLi3Co2 trigonal bipyramids, corners with four FLi2Co2 trigonal pyramids, edges with three FLi3Co2 trigonal bipyramids, and edges with two FLi2Co2 trigonal pyramids. In the ninth F1- site, F1- is bonded to three Li1+ and two Co2+ atoms to form distorted FLi3Co2 trigonal bipyramids that share corners with two FLi3Co2 trigonal bipyramids, corners with three FLi2Co2 trigonal pyramids, edges with four FLi3Co2 trigonal bipyramids, and edges with three FLi2Co2 trigonal pyramids.