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Title: Materials Data on Pr2Se3 by Materials Project

Abstract

Pr2Se3 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 Se2- atoms to form a mixture of distorted edge, face, and corner-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.18 Å. In the second Pr3+ site, Pr3+ is bonded to eight Se2- atoms to form a mixture of distorted edge, face, and corner-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.25 Å. In the third Pr3+ site, Pr3+ is bonded to eight Se2- atoms to form a mixture of distorted edge, face, and corner-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.98–3.32 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the second Se2- site, Se2- is bonded to five Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SePr5 square pyramids. In the third Se2- site, Se2- is bonded to five Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SePr5 squaremore » pyramids.« less

Publication Date:
Other Number(s):
mp-32689
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; Pr2Se3; Pr-Se
OSTI Identifier:
1206352
DOI:
https://doi.org/10.17188/1206352

Citation Formats

The Materials Project. Materials Data on Pr2Se3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1206352.
The Materials Project. Materials Data on Pr2Se3 by Materials Project. United States. doi:https://doi.org/10.17188/1206352
The Materials Project. 2017. "Materials Data on Pr2Se3 by Materials Project". United States. doi:https://doi.org/10.17188/1206352. https://www.osti.gov/servlets/purl/1206352. Pub date:Fri May 19 00:00:00 EDT 2017
@article{osti_1206352,
title = {Materials Data on Pr2Se3 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr2Se3 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 Se2- atoms to form a mixture of distorted edge, face, and corner-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.18 Å. In the second Pr3+ site, Pr3+ is bonded to eight Se2- atoms to form a mixture of distorted edge, face, and corner-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.25 Å. In the third Pr3+ site, Pr3+ is bonded to eight Se2- atoms to form a mixture of distorted edge, face, and corner-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.98–3.32 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the second Se2- site, Se2- is bonded to five Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SePr5 square pyramids. In the third Se2- site, Se2- is bonded to five Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SePr5 square pyramids.},
doi = {10.17188/1206352},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}