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Title: Materials Data on HfS3 by Materials Project

Abstract

HfS3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one HfS3 sheet oriented in the (0, 0, 1) direction. Hf4+ is bonded in a 8-coordinate geometry to eight S+1.33- atoms. There are a spread of Hf–S bond distances ranging from 2.59–2.73 Å. There are three inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded in a 2-coordinate geometry to two equivalent Hf4+ atoms. In the second S+1.33- site, S+1.33- is bonded to four equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing SHf4 trigonal pyramids. In the third S+1.33- site, S+1.33- is bonded in a 2-coordinate geometry to two equivalent Hf4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-9922
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; HfS3; Hf-S
OSTI Identifier:
1316985
DOI:
https://doi.org/10.17188/1316985

Citation Formats

The Materials Project. Materials Data on HfS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316985.
The Materials Project. Materials Data on HfS3 by Materials Project. United States. doi:https://doi.org/10.17188/1316985
The Materials Project. 2020. "Materials Data on HfS3 by Materials Project". United States. doi:https://doi.org/10.17188/1316985. https://www.osti.gov/servlets/purl/1316985. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1316985,
title = {Materials Data on HfS3 by Materials Project},
author = {The Materials Project},
abstractNote = {HfS3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one HfS3 sheet oriented in the (0, 0, 1) direction. Hf4+ is bonded in a 8-coordinate geometry to eight S+1.33- atoms. There are a spread of Hf–S bond distances ranging from 2.59–2.73 Å. There are three inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded in a 2-coordinate geometry to two equivalent Hf4+ atoms. In the second S+1.33- site, S+1.33- is bonded to four equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing SHf4 trigonal pyramids. In the third S+1.33- site, S+1.33- is bonded in a 2-coordinate geometry to two equivalent Hf4+ atoms.},
doi = {10.17188/1316985},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}