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Title: Materials Data on Ce3HfSb5 by Materials Project

Abstract

Ce3HfSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Ce–Sb bond distances ranging from 3.21–3.34 Å. Hf4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing HfSb6 octahedra. All Hf–Sb bond lengths are 2.97 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Ce3+ and two equivalent Hf4+ atoms to form a mixture of distorted corner, edge, and face-sharing SbCe5Hf2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Ce3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.16 Å.

Authors:
Publication Date:
Other Number(s):
mp-1213881
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; Ce3HfSb5; Ce-Hf-Sb
OSTI Identifier:
1680859
DOI:
https://doi.org/10.17188/1680859

Citation Formats

The Materials Project. Materials Data on Ce3HfSb5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680859.
The Materials Project. Materials Data on Ce3HfSb5 by Materials Project. United States. doi:https://doi.org/10.17188/1680859
The Materials Project. 2020. "Materials Data on Ce3HfSb5 by Materials Project". United States. doi:https://doi.org/10.17188/1680859. https://www.osti.gov/servlets/purl/1680859. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1680859,
title = {Materials Data on Ce3HfSb5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce3HfSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Ce–Sb bond distances ranging from 3.21–3.34 Å. Hf4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing HfSb6 octahedra. All Hf–Sb bond lengths are 2.97 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Ce3+ and two equivalent Hf4+ atoms to form a mixture of distorted corner, edge, and face-sharing SbCe5Hf2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Ce3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.16 Å.},
doi = {10.17188/1680859},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}