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Title: Materials Data on Na3YBr6 by Materials Project

Abstract

Na3YBr6 is Ilmenite-like structured and 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 YBr6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Na–Br bond distances ranging from 2.92–3.09 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 3.00–3.69 Å. Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with six equivalent NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Y–Br bond distances ranging from 2.79–2.83 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Na1+ and one Y3+ atom. In the second Br1- site, Br1- is bonded to three Na1+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Y trigonal pyramids. In the third Br1- site, Br1- is bonded to three Na1+ and one Y3+ atommore » to form a mixture of distorted edge and corner-sharing BrNa3Y trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-29080
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; Na3YBr6; Br-Na-Y
OSTI Identifier:
1203152
DOI:
https://doi.org/10.17188/1203152

Citation Formats

The Materials Project. Materials Data on Na3YBr6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203152.
The Materials Project. Materials Data on Na3YBr6 by Materials Project. United States. doi:https://doi.org/10.17188/1203152
The Materials Project. 2020. "Materials Data on Na3YBr6 by Materials Project". United States. doi:https://doi.org/10.17188/1203152. https://www.osti.gov/servlets/purl/1203152. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1203152,
title = {Materials Data on Na3YBr6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3YBr6 is Ilmenite-like structured and 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 YBr6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Na–Br bond distances ranging from 2.92–3.09 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 3.00–3.69 Å. Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with six equivalent NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Y–Br bond distances ranging from 2.79–2.83 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Na1+ and one Y3+ atom. In the second Br1- site, Br1- is bonded to three Na1+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Y trigonal pyramids. In the third Br1- site, Br1- is bonded to three Na1+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Y trigonal pyramids.},
doi = {10.17188/1203152},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}