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Title: Materials Data on Na3YbBr6 by Materials Project

Abstract

Na3YbBr6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with six equivalent YbBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Na–Br bond distances ranging from 2.95–3.05 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Na–Br bond distances ranging from 2.93–3.60 Å. Yb3+ is bonded to six Br1- atoms to form YbBr6 octahedra that share corners with six equivalent NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Yb–Br bond distances ranging from 2.86–2.91 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three Na1+ and one Yb3+ atom. In the second Br1- site, Br1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Yb3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to four Na1+ and one Yb3+ atom.

Publication Date:
Other Number(s):
mp-1210351
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; Na3YbBr6; Br-Na-Yb
OSTI Identifier:
1684302
DOI:
https://doi.org/10.17188/1684302

Citation Formats

The Materials Project. Materials Data on Na3YbBr6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684302.
The Materials Project. Materials Data on Na3YbBr6 by Materials Project. United States. doi:https://doi.org/10.17188/1684302
The Materials Project. 2020. "Materials Data on Na3YbBr6 by Materials Project". United States. doi:https://doi.org/10.17188/1684302. https://www.osti.gov/servlets/purl/1684302. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1684302,
title = {Materials Data on Na3YbBr6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3YbBr6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with six equivalent YbBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Na–Br bond distances ranging from 2.95–3.05 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Na–Br bond distances ranging from 2.93–3.60 Å. Yb3+ is bonded to six Br1- atoms to form YbBr6 octahedra that share corners with six equivalent NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Yb–Br bond distances ranging from 2.86–2.91 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three Na1+ and one Yb3+ atom. In the second Br1- site, Br1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Yb3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to four Na1+ and one Yb3+ atom.},
doi = {10.17188/1684302},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}