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Title: Materials Data on CsAu(IO3)4 by Materials Project

Abstract

CsAu(O3I)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.65 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.03 Å) Au–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Au3+, and one I5+ atom. The O–I bond length is 1.92 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and two I5+ atoms. There are one shorter (1.82 Å) and one longer (2.65 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometrymore » to one I5+ atom. The O–I bond length is 1.82 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Au3+, and one I5+ atom. The O–I bond length is 1.93 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- atoms.« less

Publication Date:
Other Number(s):
mp-1105854
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; CsAu(IO3)4; Au-Cs-I-O
OSTI Identifier:
1724949
DOI:
https://doi.org/10.17188/1724949

Citation Formats

The Materials Project. Materials Data on CsAu(IO3)4 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1724949.
The Materials Project. Materials Data on CsAu(IO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1724949
The Materials Project. 2018. "Materials Data on CsAu(IO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1724949. https://www.osti.gov/servlets/purl/1724949. Pub date:Thu Jul 19 00:00:00 EDT 2018
@article{osti_1724949,
title = {Materials Data on CsAu(IO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {CsAu(O3I)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.65 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.03 Å) Au–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Au3+, and one I5+ atom. The O–I bond length is 1.92 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and two I5+ atoms. There are one shorter (1.82 Å) and one longer (2.65 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Au3+, and one I5+ atom. The O–I bond length is 1.93 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- atoms.},
doi = {10.17188/1724949},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}