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Title: Materials Data on CsAuN12 by Materials Project

Abstract

CsAuN12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.33–3.50 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four N+0.33- atoms. There are two shorter (2.06 Å) and two longer (2.09 Å) Au–N bond lengths. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one N+0.33- atom. The N–N bond length is 1.16 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.16 Å) and one longer (1.22 Å) N–N bond length. In the third N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Cs1+, one Au3+, and one N+0.33- atom. The N–N bond length is 1.22 Å. In the fourth N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one Au3+ and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one N+0.33- atom. In the sixth N+0.33- site, N+0.33- ismore » bonded in a linear geometry to two N+0.33- atoms.« less

Publication Date:
Other Number(s):
mp-568861
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; CsAuN12; Au-Cs-N
OSTI Identifier:
1274734
DOI:
10.17188/1274734

Citation Formats

The Materials Project. Materials Data on CsAuN12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274734.
The Materials Project. Materials Data on CsAuN12 by Materials Project. United States. doi:10.17188/1274734.
The Materials Project. 2020. "Materials Data on CsAuN12 by Materials Project". United States. doi:10.17188/1274734. https://www.osti.gov/servlets/purl/1274734. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1274734,
title = {Materials Data on CsAuN12 by Materials Project},
author = {The Materials Project},
abstractNote = {CsAuN12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.33–3.50 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four N+0.33- atoms. There are two shorter (2.06 Å) and two longer (2.09 Å) Au–N bond lengths. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one N+0.33- atom. The N–N bond length is 1.16 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.16 Å) and one longer (1.22 Å) N–N bond length. In the third N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Cs1+, one Au3+, and one N+0.33- atom. The N–N bond length is 1.22 Å. In the fourth N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one Au3+ and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms.},
doi = {10.17188/1274734},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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