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Title: Materials Data on Pr3Si2S8Cl by Materials Project

Abstract

Pr3Si2S8Cl crystallizes in the monoclinic C2/c 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 eight S2- and one Cl1- atom. There are a spread of Pr–S bond distances ranging from 2.93–3.10 Å. The Pr–Cl bond length is 3.42 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to eight S2- and one Cl1- atom. There are a spread of Pr–S bond distances ranging from 2.91–3.36 Å. The Pr–Cl bond length is 2.87 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom.more » Cl1- is bonded in a distorted single-bond geometry to three Pr3+ atoms.« less

Publication Date:
Other Number(s):
mp-556179
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; Pr3Si2S8Cl; Cl-Pr-S-Si
OSTI Identifier:
1269214
DOI:
10.17188/1269214

Citation Formats

The Materials Project. Materials Data on Pr3Si2S8Cl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269214.
The Materials Project. Materials Data on Pr3Si2S8Cl by Materials Project. United States. doi:10.17188/1269214.
The Materials Project. 2020. "Materials Data on Pr3Si2S8Cl by Materials Project". United States. doi:10.17188/1269214. https://www.osti.gov/servlets/purl/1269214. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1269214,
title = {Materials Data on Pr3Si2S8Cl by Materials Project},
author = {The Materials Project},
abstractNote = {Pr3Si2S8Cl crystallizes in the monoclinic C2/c 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 eight S2- and one Cl1- atom. There are a spread of Pr–S bond distances ranging from 2.93–3.10 Å. The Pr–Cl bond length is 3.42 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to eight S2- and one Cl1- atom. There are a spread of Pr–S bond distances ranging from 2.91–3.36 Å. The Pr–Cl bond length is 2.87 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. Cl1- is bonded in a distorted single-bond geometry to three Pr3+ atoms.},
doi = {10.17188/1269214},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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