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Title: Materials Data on LiRe(OF2)2 by Materials Project

Abstract

LiRe(OF2)2 crystallizes in the tetragonal P-42_1m space group. The structure is two-dimensional and consists of one LiRe(OF2)2 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent ReO2F4 octahedra, and an edgeedge with one ReO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Li–F bond distances ranging from 2.05–2.16 Å. Re7+ is bonded to two equivalent O2- and four F1- atoms to form distorted ReO2F4 octahedra that share corners with four equivalent LiF6 octahedra and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 33–49°. Both Re–O bond lengths are 1.71 Å. There is two shorter (1.90 Å) and two longer (2.05 Å) Re–F bond length. O2- is bonded in a single-bond geometry to one Re7+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Re7+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Re7+ atom.

Publication Date:
Other Number(s):
mp-554108
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiRe(OF2)2; F-Li-O-Re
OSTI Identifier:
1267741
DOI:
10.17188/1267741

Citation Formats

The Materials Project. Materials Data on LiRe(OF2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267741.
The Materials Project. Materials Data on LiRe(OF2)2 by Materials Project. United States. doi:10.17188/1267741.
The Materials Project. 2020. "Materials Data on LiRe(OF2)2 by Materials Project". United States. doi:10.17188/1267741. https://www.osti.gov/servlets/purl/1267741. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1267741,
title = {Materials Data on LiRe(OF2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiRe(OF2)2 crystallizes in the tetragonal P-42_1m space group. The structure is two-dimensional and consists of one LiRe(OF2)2 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent ReO2F4 octahedra, and an edgeedge with one ReO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Li–F bond distances ranging from 2.05–2.16 Å. Re7+ is bonded to two equivalent O2- and four F1- atoms to form distorted ReO2F4 octahedra that share corners with four equivalent LiF6 octahedra and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 33–49°. Both Re–O bond lengths are 1.71 Å. There is two shorter (1.90 Å) and two longer (2.05 Å) Re–F bond length. O2- is bonded in a single-bond geometry to one Re7+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Re7+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Re7+ atom.},
doi = {10.17188/1267741},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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