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Title: Materials Data on K2CeBr5 by Materials Project

Abstract

K2CeBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.36–3.60 Å. Ce3+ is bonded to seven Br1- atoms to form distorted edge-sharing CeBr7 pentagonal bipyramids. There are a spread of Ce–Br bond distances ranging from 2.96–3.06 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ce3+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ce3+ atoms. In the third Br1- site, Br1- is bonded to four equivalent K1+ and one Ce3+ atom to form a mixture of distorted edge, face, and corner-sharing BrK4Ce trigonal bipyramids. In the fourth Br1- site, Br1- is bonded to four equivalent K1+ and one Ce3+ atom to form a mixture of distorted edge, face, and corner-sharing BrK4Ce trigonal bipyramids.

Authors:
Publication Date:
Other Number(s):
mp-1212039
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; K2CeBr5; Br-Ce-K
OSTI Identifier:
1705509
DOI:
https://doi.org/10.17188/1705509

Citation Formats

The Materials Project. Materials Data on K2CeBr5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705509.
The Materials Project. Materials Data on K2CeBr5 by Materials Project. United States. doi:https://doi.org/10.17188/1705509
The Materials Project. 2020. "Materials Data on K2CeBr5 by Materials Project". United States. doi:https://doi.org/10.17188/1705509. https://www.osti.gov/servlets/purl/1705509. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1705509,
title = {Materials Data on K2CeBr5 by Materials Project},
author = {The Materials Project},
abstractNote = {K2CeBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.36–3.60 Å. Ce3+ is bonded to seven Br1- atoms to form distorted edge-sharing CeBr7 pentagonal bipyramids. There are a spread of Ce–Br bond distances ranging from 2.96–3.06 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ce3+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ce3+ atoms. In the third Br1- site, Br1- is bonded to four equivalent K1+ and one Ce3+ atom to form a mixture of distorted edge, face, and corner-sharing BrK4Ce trigonal bipyramids. In the fourth Br1- site, Br1- is bonded to four equivalent K1+ and one Ce3+ atom to form a mixture of distorted edge, face, and corner-sharing BrK4Ce trigonal bipyramids.},
doi = {10.17188/1705509},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}