DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Cs3Au2Br11 by Materials Project

Abstract

Cs3Au2Br11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.77–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.72–4.18 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.72–4.23 Å. There are two inequivalent Au4+ sites. In the first Au4+ site, Au4+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. All Au–Br bond lengths are 2.48 Å. In the second Au4+ site, Au4+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.47–2.49 Å. There are eleven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three Cs1+ and one Au4+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to threemore » Cs1+ and one Br1- atom. The Br–Br bond length is 2.58 Å. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Cs1+ and one Au4+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Cs1+ and one Br1- atom. The Br–Br bond length is 2.59 Å. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Cs1+ and one Au4+ atom. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Cs1+ and one Au4+ atom. In the seventh Br1- site, Br1- is bonded to three Cs1+ and one Au4+ atom to form distorted edge-sharing BrCs3Au tetrahedra. In the eighth Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent Cs1+ and one Au4+ atom. In the ninth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Au4+ atom. In the tenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Cs1+ and one Au4+ atom. In the eleventh Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Br1- atoms.« less

Publication Date:
Other Number(s):
mp-569984
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; Cs3Au2Br11; Au-Br-Cs
OSTI Identifier:
1275402
DOI:
https://doi.org/10.17188/1275402

Citation Formats

The Materials Project. Materials Data on Cs3Au2Br11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275402.
The Materials Project. Materials Data on Cs3Au2Br11 by Materials Project. United States. doi:https://doi.org/10.17188/1275402
The Materials Project. 2020. "Materials Data on Cs3Au2Br11 by Materials Project". United States. doi:https://doi.org/10.17188/1275402. https://www.osti.gov/servlets/purl/1275402. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1275402,
title = {Materials Data on Cs3Au2Br11 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3Au2Br11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.77–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.72–4.18 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.72–4.23 Å. There are two inequivalent Au4+ sites. In the first Au4+ site, Au4+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. All Au–Br bond lengths are 2.48 Å. In the second Au4+ site, Au4+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.47–2.49 Å. There are eleven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three Cs1+ and one Au4+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Cs1+ and one Br1- atom. The Br–Br bond length is 2.58 Å. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Cs1+ and one Au4+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Cs1+ and one Br1- atom. The Br–Br bond length is 2.59 Å. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Cs1+ and one Au4+ atom. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Cs1+ and one Au4+ atom. In the seventh Br1- site, Br1- is bonded to three Cs1+ and one Au4+ atom to form distorted edge-sharing BrCs3Au tetrahedra. In the eighth Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent Cs1+ and one Au4+ atom. In the ninth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Au4+ atom. In the tenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Cs1+ and one Au4+ atom. In the eleventh Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Br1- atoms.},
doi = {10.17188/1275402},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}