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Title: Materials Data on CsAuI3 by Materials Project

Abstract

CsAuI3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with eight AuI6 octahedra. There are four shorter (4.26 Å) and eight longer (4.34 Å) Cs–I bond lengths. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded to six I1- atoms to form AuI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.63 Å) and four longer (3.27 Å) Au–I bond lengths. In the second Au2+ site, Au2+ is bonded to six I1- atoms to form AuI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.71 Å) and two longer (3.63 Å) Au–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent Cs1+ and two Au2+ atoms to form a mixture of distorted corner, edge, and face-sharing ICs4Au2more » octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second I1- site, I1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two Au2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-28453
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; CsAuI3; Au-Cs-I
OSTI Identifier:
1202557
DOI:
https://doi.org/10.17188/1202557

Citation Formats

The Materials Project. Materials Data on CsAuI3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202557.
The Materials Project. Materials Data on CsAuI3 by Materials Project. United States. doi:https://doi.org/10.17188/1202557
The Materials Project. 2020. "Materials Data on CsAuI3 by Materials Project". United States. doi:https://doi.org/10.17188/1202557. https://www.osti.gov/servlets/purl/1202557. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1202557,
title = {Materials Data on CsAuI3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsAuI3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with eight AuI6 octahedra. There are four shorter (4.26 Å) and eight longer (4.34 Å) Cs–I bond lengths. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded to six I1- atoms to form AuI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.63 Å) and four longer (3.27 Å) Au–I bond lengths. In the second Au2+ site, Au2+ is bonded to six I1- atoms to form AuI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.71 Å) and two longer (3.63 Å) Au–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent Cs1+ and two Au2+ atoms to form a mixture of distorted corner, edge, and face-sharing ICs4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second I1- site, I1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two Au2+ atoms.},
doi = {10.17188/1202557},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}