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Title: Materials Data on Pr4As2S9 by Materials Project

Abstract

Pr4As2S9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.87–3.29 Å. In the second Pr3+ site, Pr3+ is bonded to seven S2- atoms to form a mixture of distorted corner and edge-sharing PrS7 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.84–3.04 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.30 Å) As–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Pr3+ and one As3+ atom. In the second S2- site, S2- is bonded in a distorted see-saw-like geometry to three Pr3+ and one As3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one As3+ atom. In the fourth S2- site, S2- is bonded to four equivalent Pr3+ atoms to form distorted edge-sharing SPr4 tetrahedra. In the fifth S2- site,more » S2- is bonded to four equivalent Pr3+ atoms to form a mixture of distorted corner and edge-sharing SPr4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1201868
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; Pr4As2S9; As-Pr-S
OSTI Identifier:
1758578
DOI:
https://doi.org/10.17188/1758578

Citation Formats

The Materials Project. Materials Data on Pr4As2S9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758578.
The Materials Project. Materials Data on Pr4As2S9 by Materials Project. United States. doi:https://doi.org/10.17188/1758578
The Materials Project. 2020. "Materials Data on Pr4As2S9 by Materials Project". United States. doi:https://doi.org/10.17188/1758578. https://www.osti.gov/servlets/purl/1758578. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758578,
title = {Materials Data on Pr4As2S9 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr4As2S9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.87–3.29 Å. In the second Pr3+ site, Pr3+ is bonded to seven S2- atoms to form a mixture of distorted corner and edge-sharing PrS7 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.84–3.04 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.30 Å) As–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Pr3+ and one As3+ atom. In the second S2- site, S2- is bonded in a distorted see-saw-like geometry to three Pr3+ and one As3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one As3+ atom. In the fourth S2- site, S2- is bonded to four equivalent Pr3+ atoms to form distorted edge-sharing SPr4 tetrahedra. In the fifth S2- site, S2- is bonded to four equivalent Pr3+ atoms to form a mixture of distorted corner and edge-sharing SPr4 tetrahedra.},
doi = {10.17188/1758578},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}