Title: Materials Data on LiMn2OF3 by Materials Project

Abstract

LiMn2OF3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with ten MnOF5 octahedra and a cornercorner with one LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 52–66°. The Li–O bond length is 1.99 Å. All Li–F bond lengths are 1.99 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with ten MnOF5 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–F bond distances ranging from 1.90–2.05 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with six LiOF3 tetrahedra and edges with six MnO3F3 octahedra. The Mn–O bond length is 2.03 Å. There are four shorter (2.20 Å) and one longer (2.22 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to three O2- and three F1- atoms to form MnO3F3more » octahedra that share corners with two equivalent MnO3F3 octahedra, corners with four LiOF3 tetrahedra, and edges with seven MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are a spread of Mn–O bond distances ranging from 2.08–2.23 Å. There are a spread of Mn–F bond distances ranging from 2.25–2.35 Å. In the third Mn2+ site, Mn2+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with six LiOF3 tetrahedra and edges with six MnOF5 octahedra. The Mn–O bond length is 2.16 Å. There are one shorter (2.04 Å) and four longer (2.22 Å) Mn–F bond lengths. In the fourth Mn2+ site, Mn2+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with six LiOF3 tetrahedra and edges with six MnOF5 octahedra. The Mn–O bond length is 2.15 Å. There are one shorter (2.05 Å) and four longer (2.23 Å) Mn–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the second O2- site, O2- is bonded to five Mn2+ atoms to form OMn5 square pyramids that share corners with eight FLiMn3 trigonal pyramids and edges with two equivalent OMn5 square pyramids. In the third O2- site, O2- is bonded to five Mn2+ atoms to form OMn5 square pyramids that share edges with two equivalent OMn5 square pyramids and edges with six FLiMn3 trigonal pyramids. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mn2+ atom. In the third F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form distorted FLiMn3 trigonal pyramids that share a cornercorner with one OMn5 square pyramid, corners with four FLiMn3 trigonal pyramids, an edgeedge with one OMn5 square pyramid, and edges with two FLiMn3 trigonal pyramids. In the fourth F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form distorted FLiMn3 trigonal pyramids that share corners with two equivalent OMn5 square pyramids, corners with two equivalent FLiMn3 trigonal pyramids, an edgeedge with one OMn5 square pyramid, and edges with two equivalent FLiMn3 trigonal pyramids. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mn2+ atom.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-763454

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; LiMn2OF3; F-Li-Mn-O

OSTI Identifier:

1293536

DOI:

https://doi.org/10.17188/1293536