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Title: Materials Data on Rb3Au3Br8 by Materials Project

Abstract

Rb3Au3Br8 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.53–3.92 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are four shorter (3.48 Å) and two longer (3.89 Å) Rb–Br bond lengths. There are two inequivalent Au+1.67+ sites. In the first Au+1.67+ site, Au+1.67+ is bonded in a distorted octahedral geometry to six Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.49–3.44 Å. In the second Au+1.67+ site, Au+1.67+ is bonded in a distorted linear geometry to four Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.44–3.39 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Au+1.67+ atoms. In the second Br1- site, Br1- is bonded to four Rb1+ and two Au+1.67+ atoms to form a mixture of distorted corner and edge-sharing BrRb4Au2 octahedra. Themore » corner-sharing octahedra tilt angles range from 0–52°. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two Rb1+ and two Au+1.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Rb1+ and one Au+1.67+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1209453
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Rb3Au3Br8; Au-Br-Rb
OSTI Identifier:
1689074
DOI:
https://doi.org/10.17188/1689074

Citation Formats

The Materials Project. Materials Data on Rb3Au3Br8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1689074.
The Materials Project. Materials Data on Rb3Au3Br8 by Materials Project. United States. doi:https://doi.org/10.17188/1689074
The Materials Project. 2020. "Materials Data on Rb3Au3Br8 by Materials Project". United States. doi:https://doi.org/10.17188/1689074. https://www.osti.gov/servlets/purl/1689074. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1689074,
title = {Materials Data on Rb3Au3Br8 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb3Au3Br8 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.53–3.92 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are four shorter (3.48 Å) and two longer (3.89 Å) Rb–Br bond lengths. There are two inequivalent Au+1.67+ sites. In the first Au+1.67+ site, Au+1.67+ is bonded in a distorted octahedral geometry to six Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.49–3.44 Å. In the second Au+1.67+ site, Au+1.67+ is bonded in a distorted linear geometry to four Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.44–3.39 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Au+1.67+ atoms. In the second Br1- site, Br1- is bonded to four Rb1+ and two Au+1.67+ atoms to form a mixture of distorted corner and edge-sharing BrRb4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two Rb1+ and two Au+1.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Rb1+ and one Au+1.67+ atom.},
doi = {10.17188/1689074},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}