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

Title: Materials Data on Pr4(SiS4)3 by Materials Project

Abstract

Pr4(SiS4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are six shorter (2.91 Å) and three longer (3.39 Å) Pr–S bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.87–3.07 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.17 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Si4+ atom. In the second S2- site, S2- is bonded to three Pr3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SPr3Si tetrahedra. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Si4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1202024
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; Pr4(SiS4)3; Pr-S-Si
OSTI Identifier:
1711691
DOI:
https://doi.org/10.17188/1711691

Citation Formats

The Materials Project. Materials Data on Pr4(SiS4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711691.
The Materials Project. Materials Data on Pr4(SiS4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1711691
The Materials Project. 2020. "Materials Data on Pr4(SiS4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1711691. https://www.osti.gov/servlets/purl/1711691. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1711691,
title = {Materials Data on Pr4(SiS4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr4(SiS4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are six shorter (2.91 Å) and three longer (3.39 Å) Pr–S bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.87–3.07 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.17 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Si4+ atom. In the second S2- site, S2- is bonded to three Pr3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SPr3Si tetrahedra. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Si4+ atom.},
doi = {10.17188/1711691},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}