Title: Materials Data on LiCo3OF5 by Materials Project

Abstract

LiCo3OF5 is Ilmenite-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 four CoO2F4 octahedra, a cornercorner with one CoOF5 pentagonal pyramid, edges with five CoOF5 octahedra, and an edgeedge with one CoOF5 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–61°. The Li–O bond length is 2.05 Å. There are a spread of Li–F bond distances ranging from 2.08–2.20 Å. In the second Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with five CoOF5 octahedra, edges with four CoO2F4 octahedra, and edges with two CoOF5 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–57°. The Li–O bond length is 2.02 Å. There are a spread of Li–F bond distances ranging from 2.05–2.17 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, a cornercorner with one CoOF5 pentagonal pyramid, edges with four CoO2F4 octahedra, andmore » an edgeedge with one CoOF5 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 46–65°. The Li–O bond length is 2.01 Å. There are a spread of Li–F bond distances ranging from 2.04–2.49 Å. In the fourth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form distorted LiOF5 octahedra that share corners with four CoO2F4 octahedra, corners with two CoOF5 pentagonal pyramids, and edges with five CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. The Li–O bond length is 2.03 Å. There are a spread of Li–F bond distances ranging from 2.00–2.37 Å. There are twelve inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 pentagonal pyramids that share corners with two LiOF5 octahedra, corners with three CoOF5 octahedra, a cornercorner with one CoOF5 pentagonal pyramid, edges with two LiOF5 octahedra, and edges with four CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. The Co–O bond length is 1.94 Å. There are a spread of Co–F bond distances ranging from 2.07–2.21 Å. In the second Co2+ site, Co2+ is bonded to two O2- and four F1- atoms to form distorted CoO2F4 octahedra that share corners with two LiOF5 octahedra, corners with four CoO2F4 octahedra, edges with two LiOF5 octahedra, edges with two CoOF5 octahedra, and an edgeedge with one CoOF5 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–63°. There is one shorter (1.94 Å) and one longer (1.99 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.15–2.30 Å. In the third Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share corners with two LiOF5 octahedra, corners with four CoO2F4 octahedra, edges with two LiOF5 octahedra, edges with two CoOF5 octahedra, and an edgeedge with one CoOF5 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–57°. The Co–O bond length is 1.95 Å. There are a spread of Co–F bond distances ranging from 2.09–2.21 Å. In the fourth Co2+ site, Co2+ is bonded to two O2- and four F1- atoms to form distorted CoO2F4 octahedra that share corners with two LiOF5 octahedra, corners with four CoO2F4 octahedra, an edgeedge with one CoF6 octahedra, edges with two LiOF5 octahedra, and edges with two CoOF5 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–62°. There is one shorter (1.95 Å) and one longer (1.99 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.16–2.31 Å. In the fifth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share a cornercorner with one CoF6 octahedra, corners with two LiOF5 octahedra, corners with two CoOF5 pentagonal pyramids, edges with two LiOF5 octahedra, and edges with four CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. The Co–O bond length is 1.93 Å. There are a spread of Co–F bond distances ranging from 2.05–2.22 Å. In the sixth Co2+ site, Co2+ is bonded to six F1- atoms to form distorted CoF6 octahedra that share corners with two LiOF5 octahedra, corners with four CoO2F4 octahedra, edges with two LiOF5 octahedra, edges with three CoOF5 octahedra, and an edgeedge with one CoOF5 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Co–F bond distances ranging from 2.00–2.13 Å. In the seventh Co2+ site, Co2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.00 Å) and one longer (2.02 Å) Co–O bond lengths. There are a spread of Co–F bond distances ranging from 2.10–2.29 Å. In the eighth Co2+ site, Co2+ is bonded to six F1- atoms to form distorted CoF6 octahedra that share corners with two LiOF5 octahedra, corners with four CoO2F4 octahedra, an edgeedge with one CoF6 octahedra, edges with two LiOF5 octahedra, and edges with two CoOF5 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Co–F bond distances ranging from 2.02–2.11 Å. In the ninth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share a cornercorner with one CoF6 octahedra, corners with two LiOF5 octahedra, corners with two CoOF5 pentagonal pyramids, edges with two LiOF5 octahedra, and edges with four CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. The Co–O bond length is 1.93 Å. There are a spread of Co–F bond distances ranging from 2.06–2.24 Å. In the tenth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 pentagonal pyramids that share corners with two LiOF5 octahedra, corners with two CoOF5 octahedra, a cornercorner with one CoOF5 pentagonal pyramid, edges with two LiOF5 octahedra, and edges with four CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. The Co–O bond length is 1.94 Å. There are a spread of Co–F bond distances ranging from 2.10–2.22 Å. In the eleventh Co2+ site, Co2+ is bonded to six F1- atoms to form distorted CoF6 octahedra that share corners with two LiOF5 octahedra, corners with two CoOF5 octahedra, a cornercorner with one CoOF5 pentagonal pyramid, edges with two LiOF5 octahedra, and edges with four CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Co–F bond distances ranging from 2.02–2.13 Å. In the twelfth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share corners with two LiOF5 octahedra, corners with four CoO2F4 octahedra, edges with two LiOF5 octahedra, edges with three CoOF5 octahedra, and an edgeedge with one CoOF5 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 46–63°. The Co–O bond length is 1.96 Å. There are a spread of Co–F bond distances ranging from 2.03–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Co2+ atoms to form OLiCo3 tetrahedra that share corners with two OLiCo3 tetrahedra, corners with four FLiCo3 tetrahedra, corners with five FLiCo3 trigonal pyramids, an edgeedge with one FLiCo3 tetrahedra, and edges with three FLiCo3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three Co2+ atoms to form OLiCo3 tetrahedra that share a cornercorner with one OLiCo3 tetrahedra, corners with four FLiCo3 tetrahedra, corners with seven FLiCo3 trigonal pyramids, and edges with three FLiCo3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Co2+ atoms to form distorted OLiCo3 tetrahedra that share a cornercorner with one OLiCo3 tetrahedra, corners with five FLiCo3 tetrahedra, corners with five FLiCo3 trigonal pyramids, an edgeedge with one FLiCo3 tetrahedra, and edges with three FLiCo3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three Co2+ atoms to form distorted OLiCo3 tetrahedra that share corners with two OLiCo3 tetrahedra, corners with two FLiCo3 tetrahedra, corners with eight FLiCo3 trigonal pyramids, an edgeedge with one FLiCo3 tetrahedra, and edges with three FLiCo3 trigonal pyramids. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with five FLiCo3 tetrahedra, corners with five FLiCo3 trigonal pyramids, edges with two OLiCo3 tetrahedra, and edges with two FLiCo3 trigonal pyramids. In the second F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share a cornercorner with one FLiCo3 tetrahedra, corners with three OLiCo3 tetrahedra, corners with eight FLiCo3 trigonal pyramids, an edgeedge with one FLiCo3 tetrahedra, and edges with two FLiCo3 trigonal pyramids. In the third F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 tetrahedra that share a cornercorner with one FLiCo3 tetrahedra, corners with two OLiCo3 tetrahedra, corners with nine FLiCo3 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, an edgeedge with one FLiCo3 tetrahedra, and edges with two FLiCo3 trigonal pyramids. In the fourth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 tetrahedra that share corners with two FLiCo3 tetrahedra, corners with three OLiCo3 tetrahedra, corners with six FLiCo3 trigonal pyramids, edges with two FLiCo3 tetrahedra, and edges with two FLiCo3 trigonal pyramids. In the fifth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with five FLiCo3 tetrahedra, corners with four FLiCo3 trigonal pyramids, edges with two OLiCo3 tetrahedra, and edges with two FLiCo3 trigonal pyramids. In the sixth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 tetrahedra that share corners with two OLiCo3 tetrahedra, corners with two FLiCo3 tetrahedra, corners with eight FLiCo3 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, edges with two FLiCo3 tetrahedra, and an edgeedge with one FLiCo3 trigonal pyramid. In the seventh F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with five FLiCo3 tetrahedra, corners with four FLiCo3 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, an edgeedge with one FLiCo3 tetrahedra, and edges with two FLiCo3 trigonal pyramids. In the eighth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share corners with two FLiCo3 tetrahedra, corners with three OLiCo3 tetrahedra, corners with six FLiCo3 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, an edgeedge with one FLiCo3 tetrahedra, and edges with two 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 OLiCo3 tetrahedra, corners with four FLiCo3 tetrahedra, corners with seven FLiCo3 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, edges with two FLiCo3 tetrahedra, and an edgeedge with one FLiCo3 trigonal pyramid. In the tenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the eleventh F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with four FLiCo3 tetrahedra, corners with five FLiCo3 trigonal pyramids, an edgeedg« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-851033

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; LiCo3OF5; Co-F-Li-O

OSTI Identifier:

1308928

DOI:

https://doi.org/10.17188/1308928