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

Abstract

NaAu(O3I)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.49 Å. Au3+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Au–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one I5+ atom. The O–I bond length is 1.94 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one I5+ atom. The O–I bond length is 1.93 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.48 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent I5+ atoms. There are one shorter (1.82 Å) and one longer (2.61 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in amore » single-bond geometry to one I5+ atom. The O–I bond length is 1.80 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and one I5+ atom. The O–I bond length is 1.83 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to four 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-1202202
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; NaAu(IO3)4; Au-I-Na-O
OSTI Identifier:
1723204
DOI:
https://doi.org/10.17188/1723204

Citation Formats

The Materials Project. Materials Data on NaAu(IO3)4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1723204.
The Materials Project. Materials Data on NaAu(IO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1723204
The Materials Project. 2019. "Materials Data on NaAu(IO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1723204. https://www.osti.gov/servlets/purl/1723204. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1723204,
title = {Materials Data on NaAu(IO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaAu(O3I)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.49 Å. Au3+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Au–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one I5+ atom. The O–I bond length is 1.94 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one I5+ atom. The O–I bond length is 1.93 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.48 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent I5+ atoms. There are one shorter (1.82 Å) and one longer (2.61 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.80 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and one I5+ atom. The O–I bond length is 1.83 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- atoms.},
doi = {10.17188/1723204},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}