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Title: Materials Data on Hf(PS3)2 by Materials Project

Abstract

Hf(PS3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Hf4+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.54 Å) and four longer (2.57 Å) Hf–S bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.05 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Hf4+ and one P4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Hf4+ and one P4+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Hf4+ and one P4+ atom.

Publication Date:
Other Number(s):
mp-14444
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; Hf(PS3)2; Hf-P-S
OSTI Identifier:
1190683
DOI:
https://doi.org/10.17188/1190683

Citation Formats

The Materials Project. Materials Data on Hf(PS3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190683.
The Materials Project. Materials Data on Hf(PS3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1190683
The Materials Project. 2020. "Materials Data on Hf(PS3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1190683. https://www.osti.gov/servlets/purl/1190683. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1190683,
title = {Materials Data on Hf(PS3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Hf(PS3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Hf4+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.54 Å) and four longer (2.57 Å) Hf–S bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.05 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Hf4+ and one P4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Hf4+ and one P4+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Hf4+ and one P4+ atom.},
doi = {10.17188/1190683},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}