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Title: Materials Data on Cs3AuO2 by Materials Project

Abstract

Cs3AuO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted water-like geometry to two O2- atoms. There are one shorter (2.88 Å) and one longer (2.94 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.39 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.28 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.91–3.37 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.88–3.04 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.82–3.36 Å. In the seventh Cs1+ site, Cs1+ is bonded in a distortedmore » trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.85–2.95 Å. In the eighth Cs1+ site, Cs1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.83–2.97 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.42 Å. There are three inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.03 Å) and one longer (2.05 Å) Au–O bond lengths. In the second Au1+ site, Au1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.04 Å) and one longer (2.05 Å) Au–O bond lengths. In the third Au1+ site, Au1+ is bonded in a linear geometry to two O2- atoms. Both Au–O bond lengths are 2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to five Cs1+ and one Au1+ atom to form a mixture of distorted edge and corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 55–67°. In the second O2- site, O2- is bonded to five Cs1+ and one Au1+ atom to form a mixture of distorted edge and corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the third O2- site, O2- is bonded to five Cs1+ and one Au1+ atom to form a mixture of distorted edge and corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the fourth O2- site, O2- is bonded to five Cs1+ and one Au1+ atom to form a mixture of distorted edge and corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Cs1+ and one Au1+ atom. In the sixth O2- site, O2- is bonded to five Cs1+ and one Au1+ atom to form a mixture of distorted edge and corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 3–67°.« less

Publication Date:
Other Number(s):
mp-572441
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; Cs3AuO2; Au-Cs-O
OSTI Identifier:
1276402
DOI:
10.17188/1276402

Citation Formats

The Materials Project. Materials Data on Cs3AuO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276402.
The Materials Project. Materials Data on Cs3AuO2 by Materials Project. United States. doi:10.17188/1276402.
The Materials Project. 2020. "Materials Data on Cs3AuO2 by Materials Project". United States. doi:10.17188/1276402. https://www.osti.gov/servlets/purl/1276402. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1276402,
title = {Materials Data on Cs3AuO2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3AuO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted water-like geometry to two O2- atoms. There are one shorter (2.88 Å) and one longer (2.94 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.39 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.28 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.91–3.37 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.88–3.04 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.82–3.36 Å. In the seventh Cs1+ site, Cs1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.85–2.95 Å. In the eighth Cs1+ site, Cs1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.83–2.97 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.42 Å. There are three inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.03 Å) and one longer (2.05 Å) Au–O bond lengths. In the second Au1+ site, Au1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.04 Å) and one longer (2.05 Å) Au–O bond lengths. In the third Au1+ site, Au1+ is bonded in a linear geometry to two O2- atoms. Both Au–O bond lengths are 2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to five Cs1+ and one Au1+ atom to form a mixture of distorted edge and corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 55–67°. In the second O2- site, O2- is bonded to five Cs1+ and one Au1+ atom to form a mixture of distorted edge and corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the third O2- site, O2- is bonded to five Cs1+ and one Au1+ atom to form a mixture of distorted edge and corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the fourth O2- site, O2- is bonded to five Cs1+ and one Au1+ atom to form a mixture of distorted edge and corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Cs1+ and one Au1+ atom. In the sixth O2- site, O2- is bonded to five Cs1+ and one Au1+ atom to form a mixture of distorted edge and corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 3–67°.},
doi = {10.17188/1276402},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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