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

Title: Materials Data on GaPS4 by Materials Project

Abstract

GaPS4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one GaPS4 sheet oriented in the (1, 0, 0) direction. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent PS4 tetrahedra and an edgeedge with one PS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.29–2.32 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent GaS4 tetrahedra and an edgeedge with one GaS4 tetrahedra. There are one shorter (2.06 Å) and three longer (2.07 Å) P–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Ga3+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Ga3+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Ga3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Ga3+ and one P5+ atom.

Publication Date:
Other Number(s):
mp-30979
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; GaPS4; Ga-P-S
OSTI Identifier:
1205314
DOI:
https://doi.org/10.17188/1205314

Citation Formats

The Materials Project. Materials Data on GaPS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205314.
The Materials Project. Materials Data on GaPS4 by Materials Project. United States. doi:https://doi.org/10.17188/1205314
The Materials Project. 2020. "Materials Data on GaPS4 by Materials Project". United States. doi:https://doi.org/10.17188/1205314. https://www.osti.gov/servlets/purl/1205314. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1205314,
title = {Materials Data on GaPS4 by Materials Project},
author = {The Materials Project},
abstractNote = {GaPS4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one GaPS4 sheet oriented in the (1, 0, 0) direction. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent PS4 tetrahedra and an edgeedge with one PS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.29–2.32 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent GaS4 tetrahedra and an edgeedge with one GaS4 tetrahedra. There are one shorter (2.06 Å) and three longer (2.07 Å) P–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Ga3+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Ga3+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Ga3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Ga3+ and one P5+ atom.},
doi = {10.17188/1205314},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}