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Title: Materials Data on Pr2S3 by Materials Project

Abstract

Pr2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to eight S2- atoms to form a mixture of distorted face, edge, and corner-sharing PrS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.90–3.13 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.23 Å. In the third Pr3+ site, Pr3+ is bonded to eight S2- atoms to form a mixture of distorted face, edge, and corner-sharing PrS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.88–3.06 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted face, edge, and corner-sharing SPr5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the third S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted face, edge, and corner-sharing SPr5 square pyramids.

Authors:
Publication Date:
Other Number(s):
mp-32692
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; Pr2S3; Pr-S
OSTI Identifier:
1206354
DOI:
https://doi.org/10.17188/1206354

Citation Formats

The Materials Project. Materials Data on Pr2S3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206354.
The Materials Project. Materials Data on Pr2S3 by Materials Project. United States. doi:https://doi.org/10.17188/1206354
The Materials Project. 2020. "Materials Data on Pr2S3 by Materials Project". United States. doi:https://doi.org/10.17188/1206354. https://www.osti.gov/servlets/purl/1206354. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1206354,
title = {Materials Data on Pr2S3 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to eight S2- atoms to form a mixture of distorted face, edge, and corner-sharing PrS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.90–3.13 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.23 Å. In the third Pr3+ site, Pr3+ is bonded to eight S2- atoms to form a mixture of distorted face, edge, and corner-sharing PrS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.88–3.06 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted face, edge, and corner-sharing SPr5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the third S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted face, edge, and corner-sharing SPr5 square pyramids.},
doi = {10.17188/1206354},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}