U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cu6AuN2 by Materials Project
Abstract
AuCu6N2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Au1- is bonded to twelve Cu+1.17+ atoms to form AuCu12 cuboctahedra that share corners with four equivalent AuCu12 cuboctahedra, faces with four equivalent AuCu12 cuboctahedra, and faces with eight equivalent NCu6 octahedra. There are four shorter (2.75 Å) and eight longer (2.78 Å) Au–Cu bond lengths. There are three inequivalent Cu+1.17+ sites. In the first Cu+1.17+ site, Cu+1.17+ is bonded in a distorted linear geometry to four equivalent Au1- and two equivalent N3- atoms. Both Cu–N bond lengths are 2.05 Å. In the second Cu+1.17+ site, Cu+1.17+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.88 Å. In the third Cu+1.17+ site, Cu+1.17+ is bonded in a linear geometry to two equivalent Au1- and two equivalent N3- atoms. Both Cu–N bond lengths are 1.95 Å. N3- is bonded to six Cu+1.17+ atoms to form NCu6 octahedra that share corners with six equivalent NCu6 octahedra and faces with four equivalent AuCu12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1225700
- 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; Cu6AuN2; Au-Cu-N
- OSTI Identifier:
- 1722163
- DOI:
- https://doi.org/10.17188/1722163
Citation Formats
The Materials Project. Materials Data on Cu6AuN2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1722163.
The Materials Project. Materials Data on Cu6AuN2 by Materials Project. United States. doi:https://doi.org/10.17188/1722163
The Materials Project. 2020.
"Materials Data on Cu6AuN2 by Materials Project". United States. doi:https://doi.org/10.17188/1722163. https://www.osti.gov/servlets/purl/1722163. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1722163,
title = {Materials Data on Cu6AuN2 by Materials Project},
author = {The Materials Project},
abstractNote = {AuCu6N2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Au1- is bonded to twelve Cu+1.17+ atoms to form AuCu12 cuboctahedra that share corners with four equivalent AuCu12 cuboctahedra, faces with four equivalent AuCu12 cuboctahedra, and faces with eight equivalent NCu6 octahedra. There are four shorter (2.75 Å) and eight longer (2.78 Å) Au–Cu bond lengths. There are three inequivalent Cu+1.17+ sites. In the first Cu+1.17+ site, Cu+1.17+ is bonded in a distorted linear geometry to four equivalent Au1- and two equivalent N3- atoms. Both Cu–N bond lengths are 2.05 Å. In the second Cu+1.17+ site, Cu+1.17+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.88 Å. In the third Cu+1.17+ site, Cu+1.17+ is bonded in a linear geometry to two equivalent Au1- and two equivalent N3- atoms. Both Cu–N bond lengths are 1.95 Å. N3- is bonded to six Cu+1.17+ atoms to form NCu6 octahedra that share corners with six equivalent NCu6 octahedra and faces with four equivalent AuCu12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°.},
doi = {10.17188/1722163},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}