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Title: Materials Data on Ba4HfO6 by Materials Project

Abstract

Ba4HfO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–2.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.66 Å. Hf4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Hf–O bond lengths are 2.14 Å. O2- is bonded to five Ba2+ and one Hf4+ atom to form a mixture of distorted face, edge, and corner-sharing OBa5Hf octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

Publication Date:
Other Number(s):
mp-756014
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba4HfO6; Ba-Hf-O
OSTI Identifier:
1290294
DOI:
10.17188/1290294

Citation Formats

The Materials Project. Materials Data on Ba4HfO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290294.
The Materials Project. Materials Data on Ba4HfO6 by Materials Project. United States. doi:10.17188/1290294.
The Materials Project. 2020. "Materials Data on Ba4HfO6 by Materials Project". United States. doi:10.17188/1290294. https://www.osti.gov/servlets/purl/1290294. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1290294,
title = {Materials Data on Ba4HfO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4HfO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–2.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.66 Å. Hf4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Hf–O bond lengths are 2.14 Å. O2- is bonded to five Ba2+ and one Hf4+ atom to form a mixture of distorted face, edge, and corner-sharing OBa5Hf octahedra. The corner-sharing octahedra tilt angles range from 0–61°.},
doi = {10.17188/1290294},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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