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Title: Materials Data on NaH4Au(Br2O)2 by Materials Project

Abstract

NaAuH4(OBr2)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaAuH4(OBr2)2 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- and three Br1- atoms. There are two shorter (2.43 Å) and two longer (2.55 Å) Na–O bond lengths. There are a spread of Na–Br bond distances ranging from 3.15–3.29 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.47–2.49 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Au3+ atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry tomore » one Na1+ and one Au3+ atom. In the third Br1- site, Br1- is bonded in a water-like geometry to one Na1+ and one Au3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Au3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-761916
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; NaH4Au(Br2O)2; Au-Br-H-Na-O
OSTI Identifier:
1292337
DOI:
10.17188/1292337

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaH4Au(Br2O)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1292337.
Persson, Kristin, & Project, Materials. Materials Data on NaH4Au(Br2O)2 by Materials Project. United States. doi:10.17188/1292337.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaH4Au(Br2O)2 by Materials Project". United States. doi:10.17188/1292337. https://www.osti.gov/servlets/purl/1292337. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1292337,
title = {Materials Data on NaH4Au(Br2O)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaAuH4(OBr2)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaAuH4(OBr2)2 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- and three Br1- atoms. There are two shorter (2.43 Å) and two longer (2.55 Å) Na–O bond lengths. There are a spread of Na–Br bond distances ranging from 3.15–3.29 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.47–2.49 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Au3+ atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to one Na1+ and one Au3+ atom. In the third Br1- site, Br1- is bonded in a water-like geometry to one Na1+ and one Au3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Au3+ atom.},
doi = {10.17188/1292337},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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