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Title: Materials Data on H6AuN2ClO4 by Materials Project

Abstract

AuN2H6ClO4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four AuN2H6 clusters and four ClO4 clusters. In two of the AuN2H6 clusters, Au1+ is bonded in a linear geometry to two equivalent N1+ atoms. Both Au–N bond lengths are 2.08 Å. N1+ is bonded in a trigonal non-coplanar geometry to one Au1+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In two of the AuN2H6 clusters, Au1+ is bonded in a linear geometry to two N1+ atoms. Both Au–N bond lengths are 2.08 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a trigonal non-coplanar geometry to one Au1+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N1+ site, N1+ is bonded in a trigonal non-coplanar geometrymore » to one Au1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1224626
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; H6AuN2ClO4; Au-Cl-H-N-O
OSTI Identifier:
1686980
DOI:
https://doi.org/10.17188/1686980

Citation Formats

The Materials Project. Materials Data on H6AuN2ClO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1686980.
The Materials Project. Materials Data on H6AuN2ClO4 by Materials Project. United States. doi:https://doi.org/10.17188/1686980
The Materials Project. 2020. "Materials Data on H6AuN2ClO4 by Materials Project". United States. doi:https://doi.org/10.17188/1686980. https://www.osti.gov/servlets/purl/1686980. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1686980,
title = {Materials Data on H6AuN2ClO4 by Materials Project},
author = {The Materials Project},
abstractNote = {AuN2H6ClO4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four AuN2H6 clusters and four ClO4 clusters. In two of the AuN2H6 clusters, Au1+ is bonded in a linear geometry to two equivalent N1+ atoms. Both Au–N bond lengths are 2.08 Å. N1+ is bonded in a trigonal non-coplanar geometry to one Au1+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In two of the AuN2H6 clusters, Au1+ is bonded in a linear geometry to two N1+ atoms. Both Au–N bond lengths are 2.08 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a trigonal non-coplanar geometry to one Au1+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N1+ site, N1+ is bonded in a trigonal non-coplanar geometry to one Au1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.},
doi = {10.17188/1686980},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}