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Title: Materials Data on Zr3(Bi5Br9)2 by Materials Project

Abstract

Zr3Bi7Br18(Bi)3 crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of six bismuth molecules and two Zr3Bi7Br18 clusters. In each Zr3Bi7Br18 cluster, Zr2+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Zr–Br bond distances ranging from 2.54–2.75 Å. There are three inequivalent Bi+1.20+ sites. In the first Bi+1.20+ site, Bi+1.20+ is bonded in a 1-coordinate geometry to two Br1- atoms. There are one shorter (3.41 Å) and one longer (3.56 Å) Bi–Br bond lengths. In the second Bi+1.20+ site, Bi+1.20+ is bonded in a single-bond geometry to one Br1- atom. The Bi–Br bond length is 3.49 Å. In the third Bi+1.20+ site, Bi+1.20+ is bonded in a trigonal planar geometry to three equivalent Br1- atoms. All Bi–Br bond lengths are 2.91 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Zr2+ and one Bi+1.20+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ atom. In the fourth Br1- site, Br1- ismore » bonded in a distorted single-bond geometry to one Zr2+ and one Bi+1.20+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Zr2+ and one Bi+1.20+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and one Bi+1.20+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-531975
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; Zr3(Bi5Br9)2; Bi-Br-Zr
OSTI Identifier:
1263362
DOI:
https://doi.org/10.17188/1263362

Citation Formats

The Materials Project. Materials Data on Zr3(Bi5Br9)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1263362.
The Materials Project. Materials Data on Zr3(Bi5Br9)2 by Materials Project. United States. doi:https://doi.org/10.17188/1263362
The Materials Project. 2019. "Materials Data on Zr3(Bi5Br9)2 by Materials Project". United States. doi:https://doi.org/10.17188/1263362. https://www.osti.gov/servlets/purl/1263362. Pub date:Thu Jun 06 00:00:00 EDT 2019
@article{osti_1263362,
title = {Materials Data on Zr3(Bi5Br9)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr3Bi7Br18(Bi)3 crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of six bismuth molecules and two Zr3Bi7Br18 clusters. In each Zr3Bi7Br18 cluster, Zr2+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Zr–Br bond distances ranging from 2.54–2.75 Å. There are three inequivalent Bi+1.20+ sites. In the first Bi+1.20+ site, Bi+1.20+ is bonded in a 1-coordinate geometry to two Br1- atoms. There are one shorter (3.41 Å) and one longer (3.56 Å) Bi–Br bond lengths. In the second Bi+1.20+ site, Bi+1.20+ is bonded in a single-bond geometry to one Br1- atom. The Bi–Br bond length is 3.49 Å. In the third Bi+1.20+ site, Bi+1.20+ is bonded in a trigonal planar geometry to three equivalent Br1- atoms. All Bi–Br bond lengths are 2.91 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Zr2+ and one Bi+1.20+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Zr2+ and one Bi+1.20+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Zr2+ and one Bi+1.20+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and one Bi+1.20+ atom.},
doi = {10.17188/1263362},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {6}
}