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Title: Materials Data on BaHfS3 by Materials Project

Abstract

BaHfS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.41 Å. Hf4+ is bonded to six S2- atoms to form corner-sharing HfS6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are two shorter (2.53 Å) and four longer (2.54 Å) Hf–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Hf4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Hf4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1105549
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; BaHfS3; Ba-Hf-S
OSTI Identifier:
1695956
DOI:
https://doi.org/10.17188/1695956

Citation Formats

The Materials Project. Materials Data on BaHfS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1695956.
The Materials Project. Materials Data on BaHfS3 by Materials Project. United States. doi:https://doi.org/10.17188/1695956
The Materials Project. 2020. "Materials Data on BaHfS3 by Materials Project". United States. doi:https://doi.org/10.17188/1695956. https://www.osti.gov/servlets/purl/1695956. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1695956,
title = {Materials Data on BaHfS3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaHfS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.41 Å. Hf4+ is bonded to six S2- atoms to form corner-sharing HfS6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are two shorter (2.53 Å) and four longer (2.54 Å) Hf–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Hf4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Hf4+ atoms.},
doi = {10.17188/1695956},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}