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Title: Materials Data on Li3ErBr6 by Materials Project

Abstract

Li3ErBr6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, edges with three equivalent ErBr6 octahedra, and edges with five LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–Br bond distances ranging from 2.73–2.90 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent ErBr6 octahedra, corners with four equivalent LiBr6 octahedra, edges with two equivalent ErBr6 octahedra, and edges with four equivalent LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–Br bond distances ranging from 2.73–2.91 Å. Er3+ is bonded to six Br1- atoms to form ErBr6 octahedra that share corners with two equivalent LiBr6 octahedra and edges with eight LiBr6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are four shorter (2.78 Å) and two longer (2.80 Å) Er–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a rectangularmore » see-saw-like geometry to three Li1+ and one Er3+ atom. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Er3+ atom. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Er3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-37873
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; Li3ErBr6; Br-Er-Li
OSTI Identifier:
1207428
DOI:
10.17188/1207428

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li3ErBr6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207428.
Persson, Kristin, & Project, Materials. Materials Data on Li3ErBr6 by Materials Project. United States. doi:10.17188/1207428.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li3ErBr6 by Materials Project". United States. doi:10.17188/1207428. https://www.osti.gov/servlets/purl/1207428. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1207428,
title = {Materials Data on Li3ErBr6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li3ErBr6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, edges with three equivalent ErBr6 octahedra, and edges with five LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–Br bond distances ranging from 2.73–2.90 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent ErBr6 octahedra, corners with four equivalent LiBr6 octahedra, edges with two equivalent ErBr6 octahedra, and edges with four equivalent LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–Br bond distances ranging from 2.73–2.91 Å. Er3+ is bonded to six Br1- atoms to form ErBr6 octahedra that share corners with two equivalent LiBr6 octahedra and edges with eight LiBr6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are four shorter (2.78 Å) and two longer (2.80 Å) Er–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Er3+ atom. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Er3+ atom. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Er3+ atom.},
doi = {10.17188/1207428},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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