Title: Materials Data on Li4Mn3(OF3)3 by Materials Project

Abstract

Li4Mn3(OF3)3 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 in a 4-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.44 Å. There are a spread of Li–F bond distances ranging from 1.90–2.09 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Li–O bond length is 2.27 Å. There are a spread of Li–F bond distances ranging from 2.01–2.49 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent MnO2F4 octahedra and an edgeedge with one MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Li–F bond distances ranging from 1.95–2.20 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 is 2.47 Å. There are a spread of Li–F bond distances ranging from 1.83–2.37 Å. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to threemore » O2- and three F1- atoms to form MnO3F3 octahedra that share corners with two equivalent MnO2F4 octahedra and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Mn–O bond distances ranging from 1.83–1.96 Å. There are a spread of Mn–F bond distances ranging from 1.91–2.02 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.88 Å) and one longer (1.99 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.94–2.25 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent LiF6 octahedra and corners with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There is one shorter (1.82 Å) and one longer (1.95 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.86–1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one Mn+3.67+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Mn+3.67+ atom to form corner-sharing FLi3Mn tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Mn+3.67+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Mn+3.67+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn+3.67+ atom. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Mn+3.67+ atom. In the seventh F1- site, F1- is bonded to three Li1+ and one Mn+3.67+ atom to form distorted corner-sharing FLi3Mn tetrahedra. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn+3.67+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and two Mn+3.67+ atoms.« less

Authors:

The Materials Project

Publication Date:

Fri Jun 23 00:00:00 EDT 2017

Other Number(s):

mp-767111

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; Li4Mn3(OF3)3; F-Li-Mn-O

OSTI Identifier:

1297349

DOI:

https://doi.org/10.17188/1297349