Title: Materials Data on LiCuF3 by Materials Project

Abstract

LiCuF3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 1.92–2.51 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight CuF6 octahedra and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Li–F bond distances ranging from 1.88–2.18 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with eight CuF6 octahedra and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Li–F bond distances ranging from 2.02–2.66 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedra tilt angles rangemore » from 43–56°. There are a spread of Cu–F bond distances ranging from 1.92–2.16 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Cu–F bond distances ranging from 1.94–2.14 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Cu–F bond distances ranging from 1.88–2.42 Å. In the fourth Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of Cu–F bond distances ranging from 1.88–2.45 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and two Cu2+ atoms to form a mixture of distorted edge and corner-sharing FLi3Cu2 trigonal bipyramids. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Cu2+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Cu2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu2+ atoms. In the eighth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Cu2+ atoms. In the ninth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Cu2+ atoms.« less

Authors:

The Materials Project

Publication Date:

Sat May 02 00:00:00 EDT 2020

Other Number(s):

mp-760814

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; LiCuF3; Cu-F-Li

OSTI Identifier:

1291714

DOI:

https://doi.org/10.17188/1291714