Title: Materials Data on Li2Co4OF8 by Materials Project

Abstract

Li2Co4OF8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form distorted LiOF5 octahedra that share corners with nine CoO2F4 octahedra and edges with three CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. The Li–O bond length is 2.44 Å. There are a spread of Li–F bond distances ranging from 1.96–2.14 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.01 Å. There are a spread of Li–F bond distances ranging from 1.96–2.48 Å. In the third Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form distorted LiOF5 octahedra that share corners with five CoOF5 octahedra and edges with three CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. The Li–O bond length is 1.99 Å. There are a spread of Li–F bond distances ranging from 1.88–2.34 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length ismore » 1.96 Å. There are a spread of Li–F bond distances ranging from 1.87–2.53 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 1.95 Å. There are a spread of Li–F bond distances ranging from 1.92–2.56 Å. In the sixth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with nine CoO2F4 octahedra and edges with three CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Li–F bond distances ranging from 1.93–2.23 Å. In the seventh Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with seven CoOF5 octahedra, edges with three CoF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of Li–F bond distances ranging from 1.93–2.26 Å. In the eighth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with nine CoF6 octahedra, edges with two equivalent CoF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of Li–F bond distances ranging from 1.94–2.39 Å. There are sixteen 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 three LiOF5 octahedra, corners with three CoOF5 octahedra, edges with two equivalent CoOF5 octahedra, and a faceface with one CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are one shorter (2.00 Å) and one longer (2.22 Å) Co–O bond lengths. There are a spread of Co–F bond distances ranging from 2.06–2.22 Å. In the second Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share corners with four CoO2F4 octahedra, edges with two equivalent CoOF5 octahedra, edges with three LiOF5 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 33–59°. The Co–O bond length is 2.07 Å. There are a spread of Co–F bond distances ranging from 2.01–2.28 Å. In the third Co2+ site, Co2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Co–O bond length is 1.88 Å. There are a spread of Co–F bond distances ranging from 2.00–2.60 Å. In the fourth Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with three CoOF5 octahedra, corners with four LiOF5 octahedra, and edges with three CoF6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of Co–F bond distances ranging from 1.99–2.22 Å. In the fifth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with three LiOF5 octahedra, corners with three CoO2F4 octahedra, edges with three CoF6 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. The Co–O bond length is 2.03 Å. There are a spread of Co–F bond distances ranging from 1.98–2.27 Å. In the sixth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with three CoOF5 octahedra, corners with five LiOF5 octahedra, edges with three CoF6 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 33–64°. The Co–O bond length is 2.06 Å. There are a spread of Co–F bond distances ranging from 1.98–2.25 Å. In the seventh Co2+ site, Co2+ is bonded to six F1- atoms to form distorted CoF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two CoOF5 octahedra, edges with two equivalent CoOF5 octahedra, edges with three LiOF5 octahedra, and a faceface with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Co–F bond distances ranging from 2.00–2.19 Å. In the eighth Co2+ site, Co2+ is bonded to six F1- atoms to form distorted CoF6 octahedra that share corners with three LiOF5 octahedra, corners with four CoF6 octahedra, edges with two equivalent LiF6 octahedra, and a faceface with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Co–F bond distances ranging from 2.00–2.22 Å. In the ninth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share corners with four CoOF5 octahedra, edges with two equivalent CoOF5 octahedra, edges with three LiOF5 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. The Co–O bond length is 2.03 Å. There are a spread of Co–F bond distances ranging from 2.01–2.37 Å. In the tenth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with three LiOF5 octahedra, corners with four CoOF5 octahedra, edges with two equivalent CoO2F4 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. The Co–O bond length is 2.02 Å. There are a spread of Co–F bond distances ranging from 2.01–2.25 Å. In the eleventh Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share a cornercorner with one CoOF5 octahedra, corners with five LiOF5 octahedra, edges with three CoF6 octahedra, and a faceface with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Co–F bond distances ranging from 1.97–2.20 Å. In the twelfth Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with three LiOF5 octahedra, corners with three CoOF5 octahedra, an edgeedge with one CoOF5 octahedra, and a faceface with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of Co–F bond distances ranging from 1.97–2.17 Å. In the thirteenth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with two equivalent CoOF5 octahedra, corners with four LiOF5 octahedra, edges with three CoF6 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 31–59°. The Co–O bond length is 2.06 Å. There are a spread of Co–F bond distances ranging from 2.01–2.19 Å. In the fourteenth Co2+ site, Co2+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with three LiOF5 octahedra, corners with three CoOF5 octahedra, edges with two equivalent CoOF5 octahedra, and a faceface with one CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are one shorter (1.97 Å) and one longer (2.15 Å) Co–O bond lengths. There are a spread of Co–F bond distances ranging from 2.03–2.32 Å. In the fifteenth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share a cornercorner with one LiF6 octahedra, corners with three CoF6 octahedra, edges with two equivalent CoF6 octahedra, and edges with three LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. The Co–O bond length is 1.89 Å. There are a spread of Co–F bond distances ranging from 2.05–2.40 Å. In the sixteenth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Co–O bond length is 1.86 Å. There are a spread of Co–F bond distances ranging from 2.02–2.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Co2+ atoms to form distorted OLiCo3 trigonal pyramids that share a cornercorner with one FLiCo4 trigonal bipyramid, corners with two FLi2Co2 trigonal pyramids, an edgeedge with one OLiCo4 trigonal bipyramid, and an edgeedge with one FLi2Co2 trigonal pyramid. In the second O2- site, O2- is bonded to one Li1+ and four Co2+ atoms to form distorted OLiCo4 trigonal bipyramids that share corners with two FLiCo3 trigonal pyramids, an edgeedge with one OLiCo3 trigonal pyramid, and edges with three FLi2Co2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and four Co2+ atoms to form distorted OLiCo4 trigonal bipyramids that share corners with two FLiCo3 trigonal pyramids and edges with two FLi2Co2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Co2+ atoms to form distorted OLi2Co2 tetrahedra that share a cornercorner with one FLi2Co2 tetrahedra, corners with five FLi2Co2 trigonal pyramids, an edgeedge with one FLi2Co2 tetrahedra, edges with two FLiCo4 trigonal bipyramids, and an edgeedge with one FLi2Co2 trigonal pyramid. There are thirty-two inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two Co2+ atoms to form distorted FLi2Co2 trigonal pyramids that share a cornercorner with one OLi2Co2 tetrahedra, corners with two equivalent FLi2Co2 tetrahedra, corners with three FLiCo3 trigonal pyramids, an edgeedge with one FLiCo4 trigonal bipyramid, and edges with two FLi2Co2 trigonal pyramids. In the second F1- site, F1- is bonded to two Li1+ and two Co2+ atoms to form distorted FLi2Co2 trigonal pyramids that share a cornercorner with one OLi2Co2 tetrahedra, corners with three FLi2Co2 trigonal pyramids, an edgeedge with one FLiCo4 trigonal bipyramid, and edges with three FLiCo3 trigonal pyramids. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Co2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Co2+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate 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 corners with three FLi2Co2 trigonal pyramids, edges with two OLiCo4 trigonal bipyramids, and an edgeedge with one FLi2Co2 trigonal pyramid. In the seventh F1- site, F1- is bonded to one Li1+ and four Co2+ atoms to form distorted FLiCo4 trigonal bipyramids that share a cornercorner with one FLi2Co2 tetrahedra, corners with three FLi2Co2 trigonal pyramids, an edgeedge with one OLi2Co2 tetrahedra, an edgeedge with one FLi2Co2 tetrahedra, and edges with two FLiCo3 trigonal pyramids. In the eighth F1- site, F1- is bonded to one Li1+ and four Co2+ atoms to form distorted FLiCo4 trigonal bipyramids that share a cornercorner with one FLi2Co2 tetrahedra, a cornercorner with one OLiCo3 trigonal pyramid, corners with two FLi2Co2 trigonal pyramids, an edgeedge with one OLi2Co2 tetrahedra, and edges with three FLiCo3 trigonal pyramids. In the ninth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share a cornercorner with one OLiCo4 trigonal bipyramid, corners with four FLi2Co2 trigonal pyramids, an« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-765659

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Li2Co4OF8; Co-F-Li-O

OSTI Identifier:

1296175

DOI:

https://doi.org/10.17188/1296175