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Title: Materials Data on CuAuClO2 by Materials Project

Abstract

AuCuO2Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two Cl1- atoms. There are one shorter (2.06 Å) and one longer (2.10 Å) Au–O bond lengths. There are one shorter (2.41 Å) and one longer (2.42 Å) Au–Cl bond lengths. In the second Au3+ site, Au3+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two Cl1- atoms. There are one shorter (2.04 Å) and one longer (2.07 Å) Au–O bond lengths. There are one shorter (2.38 Å) and one longer (2.39 Å) Au–Cl bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.90 Å) and one longer (1.92 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonalmore » planar geometry to one Au3+ and two Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Au3+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Au3+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Au3+ and two Cu2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Au3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Au3+ atoms.« less

Publication Date:
Other Number(s):
mp-1232366
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; CuAuClO2; Au-Cl-Cu-O
OSTI Identifier:
1699342
DOI:
https://doi.org/10.17188/1699342

Citation Formats

The Materials Project. Materials Data on CuAuClO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1699342.
The Materials Project. Materials Data on CuAuClO2 by Materials Project. United States. doi:https://doi.org/10.17188/1699342
The Materials Project. 2020. "Materials Data on CuAuClO2 by Materials Project". United States. doi:https://doi.org/10.17188/1699342. https://www.osti.gov/servlets/purl/1699342. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1699342,
title = {Materials Data on CuAuClO2 by Materials Project},
author = {The Materials Project},
abstractNote = {AuCuO2Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two Cl1- atoms. There are one shorter (2.06 Å) and one longer (2.10 Å) Au–O bond lengths. There are one shorter (2.41 Å) and one longer (2.42 Å) Au–Cl bond lengths. In the second Au3+ site, Au3+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two Cl1- atoms. There are one shorter (2.04 Å) and one longer (2.07 Å) Au–O bond lengths. There are one shorter (2.38 Å) and one longer (2.39 Å) Au–Cl bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.90 Å) and one longer (1.92 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Au3+ and two Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Au3+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Au3+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Au3+ and two Cu2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Au3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Au3+ atoms.},
doi = {10.17188/1699342},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}