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Title: Materials Data on NaAuCl4 by Materials Project

Abstract

NaAuCl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven Cl1- atoms to form distorted corner-sharing NaCl7 pentagonal bipyramids. There are a spread of Na–Cl bond distances ranging from 2.95–3.09 Å. In the second Na1+ site, Na1+ is bonded to seven Cl1- atoms to form distorted corner-sharing NaCl7 pentagonal bipyramids. There are a spread of Na–Cl bond distances ranging from 2.89–3.15 Å. In the third Na1+ site, Na1+ is bonded to seven Cl1- atoms to form distorted corner-sharing NaCl7 pentagonal bipyramids. There are a spread of Na–Cl bond distances ranging from 2.94–3.10 Å. In the fourth Na1+ site, Na1+ is bonded to seven Cl1- atoms to form distorted corner-sharing NaCl7 pentagonal bipyramids. There are a spread of Na–Cl bond distances ranging from 2.86–3.27 Å. There are four inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are one shorter (2.32 Å) and three longer (2.33 Å) Au–Cl bond lengths. In the second Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spreadmore » of Au–Cl bond distances ranging from 2.31–2.33 Å. In the third Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.32 Å) and two longer (2.33 Å) Au–Cl bond lengths. In the fourth Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are three shorter (2.32 Å) and one longer (2.33 Å) Au–Cl bond lengths. There are sixteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Na1+ and one Au3+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one Na1+ and one Au3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Na1+ and one Au3+ atom. In the fourth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Na1+ and one Au3+ atom. In the fifth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Na1+ and one Au3+ atom. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to one Na1+ and one Au3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Na1+ and one Au3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Na1+ and one Au3+ atom. In the ninth Cl1- site, Cl1- is bonded in a water-like geometry to one Na1+ and one Au3+ atom. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Na1+ and one Au3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Au3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Na1+ and one Au3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a water-like geometry to one Na1+ and one Au3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Na1+ and one Au3+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Na1+ and one Au3+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Na1+ and one Au3+ atom.« less

Publication Date:
Other Number(s):
mp-570193
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; NaAuCl4; Au-Cl-Na
OSTI Identifier:
1275574
DOI:
https://doi.org/10.17188/1275574

Citation Formats

The Materials Project. Materials Data on NaAuCl4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275574.
The Materials Project. Materials Data on NaAuCl4 by Materials Project. United States. doi:https://doi.org/10.17188/1275574
The Materials Project. 2020. "Materials Data on NaAuCl4 by Materials Project". United States. doi:https://doi.org/10.17188/1275574. https://www.osti.gov/servlets/purl/1275574. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1275574,
title = {Materials Data on NaAuCl4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaAuCl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven Cl1- atoms to form distorted corner-sharing NaCl7 pentagonal bipyramids. There are a spread of Na–Cl bond distances ranging from 2.95–3.09 Å. In the second Na1+ site, Na1+ is bonded to seven Cl1- atoms to form distorted corner-sharing NaCl7 pentagonal bipyramids. There are a spread of Na–Cl bond distances ranging from 2.89–3.15 Å. In the third Na1+ site, Na1+ is bonded to seven Cl1- atoms to form distorted corner-sharing NaCl7 pentagonal bipyramids. There are a spread of Na–Cl bond distances ranging from 2.94–3.10 Å. In the fourth Na1+ site, Na1+ is bonded to seven Cl1- atoms to form distorted corner-sharing NaCl7 pentagonal bipyramids. There are a spread of Na–Cl bond distances ranging from 2.86–3.27 Å. There are four inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are one shorter (2.32 Å) and three longer (2.33 Å) Au–Cl bond lengths. In the second Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Au–Cl bond distances ranging from 2.31–2.33 Å. In the third Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.32 Å) and two longer (2.33 Å) Au–Cl bond lengths. In the fourth Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are three shorter (2.32 Å) and one longer (2.33 Å) Au–Cl bond lengths. There are sixteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Na1+ and one Au3+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one Na1+ and one Au3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Na1+ and one Au3+ atom. In the fourth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Na1+ and one Au3+ atom. In the fifth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Na1+ and one Au3+ atom. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to one Na1+ and one Au3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Na1+ and one Au3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Na1+ and one Au3+ atom. In the ninth Cl1- site, Cl1- is bonded in a water-like geometry to one Na1+ and one Au3+ atom. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Na1+ and one Au3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Au3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Na1+ and one Au3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a water-like geometry to one Na1+ and one Au3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Na1+ and one Au3+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Na1+ and one Au3+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Na1+ and one Au3+ atom.},
doi = {10.17188/1275574},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}