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Title: Materials Data on Li5ReO6 by Materials Project

Abstract

Li5ReO6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent ReO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Li–O bond distances ranging from 2.08–2.11 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.07 Å) and two longer (2.28 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances rangingmore » from 2.09–2.17 Å. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six LiO6 octahedra and edges with twelve LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.90 Å) and four longer (1.91 Å) Re–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Re7+ atom to form a mixture of edge and corner-sharing OLi5Re octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to five Li1+ and one Re7+ atom to form a mixture of edge and corner-sharing OLi5Re octahedra. The corner-sharing octahedra tilt angles range from 0–7°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-5061
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; Li5ReO6; Li-O-Re
OSTI Identifier:
1262783
DOI:
10.17188/1262783

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li5ReO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262783.
Persson, Kristin, & Project, Materials. Materials Data on Li5ReO6 by Materials Project. United States. doi:10.17188/1262783.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li5ReO6 by Materials Project". United States. doi:10.17188/1262783. https://www.osti.gov/servlets/purl/1262783. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1262783,
title = {Materials Data on Li5ReO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li5ReO6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent ReO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Li–O bond distances ranging from 2.08–2.11 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.07 Å) and two longer (2.28 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.09–2.17 Å. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six LiO6 octahedra and edges with twelve LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.90 Å) and four longer (1.91 Å) Re–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Re7+ atom to form a mixture of edge and corner-sharing OLi5Re octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to five Li1+ and one Re7+ atom to form a mixture of edge and corner-sharing OLi5Re octahedra. The corner-sharing octahedra tilt angles range from 0–7°.},
doi = {10.17188/1262783},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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