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

Title: Materials Data on Pr3Si2S8I by Materials Project

Abstract

Pr3Si2S8I 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 I1- atom. There are a spread of Pr–S bond distances ranging from 2.94–3.12 Å. The Pr–I bond length is 3.50 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Pr–S bond distances ranging from 2.92–3.32 Å. The Pr–I bond length is 3.29 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 distorted rectangular see-saw-like geometry to three equivalent 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 Pr3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and onemore » Si4+ atom. I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms.« less

Publication Date:
Other Number(s):
mp-558259
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; Pr3Si2S8I; I-Pr-S-Si
OSTI Identifier:
1270247
DOI:
10.17188/1270247

Citation Formats

The Materials Project. Materials Data on Pr3Si2S8I by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270247.
The Materials Project. Materials Data on Pr3Si2S8I by Materials Project. United States. doi:10.17188/1270247.
The Materials Project. 2020. "Materials Data on Pr3Si2S8I by Materials Project". United States. doi:10.17188/1270247. https://www.osti.gov/servlets/purl/1270247. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1270247,
title = {Materials Data on Pr3Si2S8I by Materials Project},
author = {The Materials Project},
abstractNote = {Pr3Si2S8I 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 I1- atom. There are a spread of Pr–S bond distances ranging from 2.94–3.12 Å. The Pr–I bond length is 3.50 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Pr–S bond distances ranging from 2.92–3.32 Å. The Pr–I bond length is 3.29 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 distorted rectangular see-saw-like geometry to three equivalent 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 Pr3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms.},
doi = {10.17188/1270247},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: