DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on KH2AuC4N4O by Materials Project

Abstract

KAuC4N4H2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.88–3.31 Å. There are one shorter (2.90 Å) and one longer (2.98 Å) K–O bond lengths. Au3+ is bonded in a square co-planar geometry to four C2+ atoms. All Au–C bond lengths are 2.01 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one Au3+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one Au3+ and one N3- atom. The C–N bond length is 1.17 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one Au3+ and one N3- atom. The C–N bond length is 1.17 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one Au3+ and one N3- atom. The C–N bond length is 1.17 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bondmore » geometry to two equivalent K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one K1+ and one C2+ atom. 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 water-like geometry to two equivalent K1+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1196083
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; KH2AuC4N4O; Au-C-H-K-N-O
OSTI Identifier:
1746266
DOI:
https://doi.org/10.17188/1746266

Citation Formats

The Materials Project. Materials Data on KH2AuC4N4O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746266.
The Materials Project. Materials Data on KH2AuC4N4O by Materials Project. United States. doi:https://doi.org/10.17188/1746266
The Materials Project. 2020. "Materials Data on KH2AuC4N4O by Materials Project". United States. doi:https://doi.org/10.17188/1746266. https://www.osti.gov/servlets/purl/1746266. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1746266,
title = {Materials Data on KH2AuC4N4O by Materials Project},
author = {The Materials Project},
abstractNote = {KAuC4N4H2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.88–3.31 Å. There are one shorter (2.90 Å) and one longer (2.98 Å) K–O bond lengths. Au3+ is bonded in a square co-planar geometry to four C2+ atoms. All Au–C bond lengths are 2.01 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one Au3+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one Au3+ and one N3- atom. The C–N bond length is 1.17 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one Au3+ and one N3- atom. The C–N bond length is 1.17 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one Au3+ and one N3- atom. The C–N bond length is 1.17 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one K1+ and one C2+ atom. 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 water-like geometry to two equivalent K1+ and two H1+ atoms.},
doi = {10.17188/1746266},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}