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

Title: Materials Data on BaPt2S3 by Materials Project

Abstract

BaPt2S3 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.10–3.60 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.19–3.46 Å. There are four inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Pt–S bond distances ranging from 2.34–2.39 Å. In the second Pt2+ site, Pt2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are three shorter (2.35 Å) and one longer (2.39 Å) Pt–S bond lengths. In the third Pt2+ site, Pt2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. All Pt–S bond lengths are 2.35 Å. In the fourth Pt2+ site, Pt2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are twomore » shorter (2.34 Å) and two longer (2.37 Å) Pt–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Ba2+ and three Pt2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Pt2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Pt2+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+ and three Pt2+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt2+ atoms.« less

Publication Date:
Other Number(s):
mp-558588
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; BaPt2S3; Ba-Pt-S
OSTI Identifier:
1270409
DOI:
https://doi.org/10.17188/1270409

Citation Formats

The Materials Project. Materials Data on BaPt2S3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270409.
The Materials Project. Materials Data on BaPt2S3 by Materials Project. United States. doi:https://doi.org/10.17188/1270409
The Materials Project. 2020. "Materials Data on BaPt2S3 by Materials Project". United States. doi:https://doi.org/10.17188/1270409. https://www.osti.gov/servlets/purl/1270409. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1270409,
title = {Materials Data on BaPt2S3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaPt2S3 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.10–3.60 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.19–3.46 Å. There are four inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Pt–S bond distances ranging from 2.34–2.39 Å. In the second Pt2+ site, Pt2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are three shorter (2.35 Å) and one longer (2.39 Å) Pt–S bond lengths. In the third Pt2+ site, Pt2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. All Pt–S bond lengths are 2.35 Å. In the fourth Pt2+ site, Pt2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.34 Å) and two longer (2.37 Å) Pt–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Ba2+ and three Pt2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Pt2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Pt2+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+ and three Pt2+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt2+ atoms.},
doi = {10.17188/1270409},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}