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Title: Materials Data on Pt4SeS3 by Materials Project

Abstract

Pt4SeS3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in a square co-planar geometry to two equivalent Se2- and two equivalent S2- atoms. Both Pt–Se bond lengths are 2.44 Å. Both Pt–S bond lengths are 2.35 Å. In the second Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.34 Å) and two longer (2.35 Å) Pt–S bond lengths. Se2- is bonded to four equivalent Pt2+ atoms to form distorted SePt4 tetrahedra that share corners with four equivalent SePt4 tetrahedra, corners with four equivalent SPt4 tetrahedra, and edges with two equivalent SPt4 tetrahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Pt2+ atoms to form a mixture of corner and edge-sharing SPt4 tetrahedra. In the second S2- site, S2- is bonded to four Pt2+ atoms to form SPt4 tetrahedra that share corners with two equivalent SePt4 tetrahedra, corners with six SPt4 tetrahedra, an edgeedge with one SePt4 tetrahedra, and an edgeedge with one SPt4 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-1219732
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; Pt4SeS3; Pt-S-Se
OSTI Identifier:
1675607
DOI:
https://doi.org/10.17188/1675607

Citation Formats

The Materials Project. Materials Data on Pt4SeS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1675607.
The Materials Project. Materials Data on Pt4SeS3 by Materials Project. United States. doi:https://doi.org/10.17188/1675607
The Materials Project. 2020. "Materials Data on Pt4SeS3 by Materials Project". United States. doi:https://doi.org/10.17188/1675607. https://www.osti.gov/servlets/purl/1675607. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1675607,
title = {Materials Data on Pt4SeS3 by Materials Project},
author = {The Materials Project},
abstractNote = {Pt4SeS3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in a square co-planar geometry to two equivalent Se2- and two equivalent S2- atoms. Both Pt–Se bond lengths are 2.44 Å. Both Pt–S bond lengths are 2.35 Å. In the second Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.34 Å) and two longer (2.35 Å) Pt–S bond lengths. Se2- is bonded to four equivalent Pt2+ atoms to form distorted SePt4 tetrahedra that share corners with four equivalent SePt4 tetrahedra, corners with four equivalent SPt4 tetrahedra, and edges with two equivalent SPt4 tetrahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Pt2+ atoms to form a mixture of corner and edge-sharing SPt4 tetrahedra. In the second S2- site, S2- is bonded to four Pt2+ atoms to form SPt4 tetrahedra that share corners with two equivalent SePt4 tetrahedra, corners with six SPt4 tetrahedra, an edgeedge with one SePt4 tetrahedra, and an edgeedge with one SPt4 tetrahedra.},
doi = {10.17188/1675607},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}