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Title: Materials Data on Pr2SiS5 by Materials Project

Abstract

Pr2SiS5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pr–S bond distances ranging from 2.71–3.18 Å. In the second Pr3+ site, Pr3+ is bonded to seven S2- atoms to form distorted edge-sharing PrS7 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.77–3.14 Å. Si4+ is bonded in a trigonal planar geometry to three S2- atoms. All Si–S bond lengths are 2.05 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of corner and edge-sharing SPr4 tetrahedra. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pr3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Pr3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two Pr3+ andmore » one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-1202790
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; Pr2SiS5; Pr-S-Si
OSTI Identifier:
1651628
DOI:
https://doi.org/10.17188/1651628

Citation Formats

The Materials Project. Materials Data on Pr2SiS5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1651628.
The Materials Project. Materials Data on Pr2SiS5 by Materials Project. United States. doi:https://doi.org/10.17188/1651628
The Materials Project. 2019. "Materials Data on Pr2SiS5 by Materials Project". United States. doi:https://doi.org/10.17188/1651628. https://www.osti.gov/servlets/purl/1651628. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1651628,
title = {Materials Data on Pr2SiS5 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr2SiS5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pr–S bond distances ranging from 2.71–3.18 Å. In the second Pr3+ site, Pr3+ is bonded to seven S2- atoms to form distorted edge-sharing PrS7 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.77–3.14 Å. Si4+ is bonded in a trigonal planar geometry to three S2- atoms. All Si–S bond lengths are 2.05 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of corner and edge-sharing SPr4 tetrahedra. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pr3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Pr3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two Pr3+ and one Si4+ atom.},
doi = {10.17188/1651628},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}