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Title: Materials Data on RbAuI3 by Materials Project

Abstract

RbAuI3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.78–4.16 Å. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded to six I1- atoms to form distorted corner-sharing AuI6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are four shorter (2.70 Å) and two longer (3.72 Å) Au–I bond lengths. In the second Au2+ site, Au2+ is bonded to six I1- atoms to form distorted corner-sharing AuI6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are two shorter (2.62 Å) and four longer (3.37 Å) Au–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two Au2+ atoms. In the second I1- site, I1- is bonded to three equivalent Rb1+ and two Au2+ atoms to form a mixture of distorted corner, edge, and face-sharing IRb3Au2 square pyramids.

Publication Date:
Other Number(s):
mp-568666
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; RbAuI3; Au-I-Rb
OSTI Identifier:
1274633
DOI:
10.17188/1274633

Citation Formats

The Materials Project. Materials Data on RbAuI3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274633.
The Materials Project. Materials Data on RbAuI3 by Materials Project. United States. doi:10.17188/1274633.
The Materials Project. 2020. "Materials Data on RbAuI3 by Materials Project". United States. doi:10.17188/1274633. https://www.osti.gov/servlets/purl/1274633. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1274633,
title = {Materials Data on RbAuI3 by Materials Project},
author = {The Materials Project},
abstractNote = {RbAuI3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.78–4.16 Å. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded to six I1- atoms to form distorted corner-sharing AuI6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are four shorter (2.70 Å) and two longer (3.72 Å) Au–I bond lengths. In the second Au2+ site, Au2+ is bonded to six I1- atoms to form distorted corner-sharing AuI6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are two shorter (2.62 Å) and four longer (3.37 Å) Au–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two Au2+ atoms. In the second I1- site, I1- is bonded to three equivalent Rb1+ and two Au2+ atoms to form a mixture of distorted corner, edge, and face-sharing IRb3Au2 square pyramids.},
doi = {10.17188/1274633},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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