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Title: Materials Data on Na3H4Au(SO2)4 by Materials Project

Abstract

Na3H4(SO4)2SAuS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four SAuS clusters and one Na3H4(SO4)2 framework. In each SAuS cluster, Au1+ is bonded in a distorted linear geometry to two S2+ atoms. There are one shorter (2.30 Å) and one longer (2.31 Å) Au–S bond lengths. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a distorted single-bond geometry to one Au1+ atom. In the second S2+ site, S2+ is bonded in a single-bond geometry to one Au1+ atom. In the Na3H4(SO4)2 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of distorted face and corner-sharing NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Na–O bond distances ranging from 2.39–2.65 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of face and corner-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–Omore » bond distances ranging from 2.38–2.53 Å. There are four 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one S2+ atom.« less

Publication Date:
Other Number(s):
mp-1199469
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; Na3H4Au(SO2)4; Au-H-Na-O-S
OSTI Identifier:
1667160
DOI:
https://doi.org/10.17188/1667160

Citation Formats

The Materials Project. Materials Data on Na3H4Au(SO2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1667160.
The Materials Project. Materials Data on Na3H4Au(SO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1667160
The Materials Project. 2020. "Materials Data on Na3H4Au(SO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1667160. https://www.osti.gov/servlets/purl/1667160. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1667160,
title = {Materials Data on Na3H4Au(SO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3H4(SO4)2SAuS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four SAuS clusters and one Na3H4(SO4)2 framework. In each SAuS cluster, Au1+ is bonded in a distorted linear geometry to two S2+ atoms. There are one shorter (2.30 Å) and one longer (2.31 Å) Au–S bond lengths. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a distorted single-bond geometry to one Au1+ atom. In the second S2+ site, S2+ is bonded in a single-bond geometry to one Au1+ atom. In the Na3H4(SO4)2 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of distorted face and corner-sharing NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Na–O bond distances ranging from 2.39–2.65 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of face and corner-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.53 Å. There are four 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one S2+ atom.},
doi = {10.17188/1667160},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}