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Title: Materials Data on Ba6HfO8 by Materials Project

Abstract

Ba6HfO8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra, edges with two equivalent HfO6 octahedra, and edges with eight equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are two shorter (2.72 Å) and four longer (2.78 Å) Ba–O bond lengths. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share edges with twelve equivalent BaO6 octahedra. All Hf–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Hf4+ atom. In the second O2- site, O2- is bonded to six equivalent Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:
Other Number(s):
mp-755610
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; Ba6HfO8; Ba-Hf-O
OSTI Identifier:
1290105
DOI:
10.17188/1290105

Citation Formats

The Materials Project. Materials Data on Ba6HfO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290105.
The Materials Project. Materials Data on Ba6HfO8 by Materials Project. United States. doi:10.17188/1290105.
The Materials Project. 2020. "Materials Data on Ba6HfO8 by Materials Project". United States. doi:10.17188/1290105. https://www.osti.gov/servlets/purl/1290105. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290105,
title = {Materials Data on Ba6HfO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba6HfO8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra, edges with two equivalent HfO6 octahedra, and edges with eight equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are two shorter (2.72 Å) and four longer (2.78 Å) Ba–O bond lengths. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share edges with twelve equivalent BaO6 octahedra. All Hf–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Hf4+ atom. In the second O2- site, O2- is bonded to six equivalent Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1290105},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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