DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on HfPbS3 by Materials Project

Abstract

PbHfS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf4+ is bonded to six S2- atoms to form edge-sharing HfS6 octahedra. There are a spread of Hf–S bond distances ranging from 2.51–2.60 Å. Pb2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.73–3.72 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Hf4+ and one Pb2+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and three equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Hf4+ and four equivalent Pb2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-22147
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; HfPbS3; Hf-Pb-S
OSTI Identifier:
1197376
DOI:
https://doi.org/10.17188/1197376

Citation Formats

The Materials Project. Materials Data on HfPbS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197376.
The Materials Project. Materials Data on HfPbS3 by Materials Project. United States. doi:https://doi.org/10.17188/1197376
The Materials Project. 2020. "Materials Data on HfPbS3 by Materials Project". United States. doi:https://doi.org/10.17188/1197376. https://www.osti.gov/servlets/purl/1197376. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1197376,
title = {Materials Data on HfPbS3 by Materials Project},
author = {The Materials Project},
abstractNote = {PbHfS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf4+ is bonded to six S2- atoms to form edge-sharing HfS6 octahedra. There are a spread of Hf–S bond distances ranging from 2.51–2.60 Å. Pb2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.73–3.72 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Hf4+ and one Pb2+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and three equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Hf4+ and four equivalent Pb2+ atoms.},
doi = {10.17188/1197376},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}