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

Title: Materials Data on Pr3AsS5Cl2 by Materials Project

Abstract

Pr3AsS5Cl2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of Pr–S bond distances ranging from 2.87–3.13 Å. There are a spread of Pr–Cl bond distances ranging from 2.89–3.21 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.04 Å. There are a spread of Pr–Cl bond distances ranging from 2.89–3.32 Å. In the third Pr3+ site, Pr3+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing PrS7 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.82–3.05 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.30 Å) and one longer (2.31 Å) As–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr4 tetrahedra. In the second S2-more » site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr4 tetrahedra. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to three Pr3+ and one As3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one As3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one As3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Pr3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1190453
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; Pr3AsS5Cl2; As-Cl-Pr-S
OSTI Identifier:
1731237
DOI:
https://doi.org/10.17188/1731237

Citation Formats

The Materials Project. Materials Data on Pr3AsS5Cl2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731237.
The Materials Project. Materials Data on Pr3AsS5Cl2 by Materials Project. United States. doi:https://doi.org/10.17188/1731237
The Materials Project. 2020. "Materials Data on Pr3AsS5Cl2 by Materials Project". United States. doi:https://doi.org/10.17188/1731237. https://www.osti.gov/servlets/purl/1731237. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1731237,
title = {Materials Data on Pr3AsS5Cl2 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr3AsS5Cl2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of Pr–S bond distances ranging from 2.87–3.13 Å. There are a spread of Pr–Cl bond distances ranging from 2.89–3.21 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.04 Å. There are a spread of Pr–Cl bond distances ranging from 2.89–3.32 Å. In the third Pr3+ site, Pr3+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing PrS7 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.82–3.05 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.30 Å) and one longer (2.31 Å) As–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr4 tetrahedra. In the second S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr4 tetrahedra. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to three Pr3+ and one As3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one As3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one As3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Pr3+ atoms.},
doi = {10.17188/1731237},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}