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

Title: Materials Data on Cs3ZnBr5 by Materials Project

Abstract

Cs3ZnBr5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.67–3.87 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are two shorter (3.87 Å) and eight longer (4.11 Å) Cs–Br bond lengths. Zn2+ is bonded in a tetrahedral geometry to four equivalent Br1- atoms. All Zn–Br bond lengths are 2.43 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six Cs1+ atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Zn2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1188115
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; Cs3ZnBr5; Br-Cs-Zn
OSTI Identifier:
1740241
DOI:
https://doi.org/10.17188/1740241

Citation Formats

The Materials Project. Materials Data on Cs3ZnBr5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740241.
The Materials Project. Materials Data on Cs3ZnBr5 by Materials Project. United States. doi:https://doi.org/10.17188/1740241
The Materials Project. 2020. "Materials Data on Cs3ZnBr5 by Materials Project". United States. doi:https://doi.org/10.17188/1740241. https://www.osti.gov/servlets/purl/1740241. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1740241,
title = {Materials Data on Cs3ZnBr5 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3ZnBr5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.67–3.87 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are two shorter (3.87 Å) and eight longer (4.11 Å) Cs–Br bond lengths. Zn2+ is bonded in a tetrahedral geometry to four equivalent Br1- atoms. All Zn–Br bond lengths are 2.43 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six Cs1+ atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Zn2+ atom.},
doi = {10.17188/1740241},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}