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Title: Materials Data on PrCuSe2 by Materials Project

Abstract

PrCuSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded to seven Se2- atoms to form distorted PrSe7 pentagonal bipyramids that share corners with four equivalent PrSe7 pentagonal bipyramids, corners with five equivalent CuSe4 tetrahedra, edges with seven equivalent PrSe7 pentagonal bipyramids, and edges with four equivalent CuSe4 tetrahedra. There are a spread of Pr–Se bond distances ranging from 2.97–3.26 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five equivalent PrSe7 pentagonal bipyramids, corners with four equivalent CuSe4 tetrahedra, edges with four equivalent PrSe7 pentagonal bipyramids, and an edgeedge with one CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.47–2.65 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Pr3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Pr3+ and three equivalent Cu1+ atoms.

Publication Date:
Other Number(s):
mp-11792
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; PrCuSe2; Cu-Pr-Se
OSTI Identifier:
1188381
DOI:
https://doi.org/10.17188/1188381

Citation Formats

The Materials Project. Materials Data on PrCuSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188381.
The Materials Project. Materials Data on PrCuSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1188381
The Materials Project. 2020. "Materials Data on PrCuSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1188381. https://www.osti.gov/servlets/purl/1188381. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1188381,
title = {Materials Data on PrCuSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {PrCuSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded to seven Se2- atoms to form distorted PrSe7 pentagonal bipyramids that share corners with four equivalent PrSe7 pentagonal bipyramids, corners with five equivalent CuSe4 tetrahedra, edges with seven equivalent PrSe7 pentagonal bipyramids, and edges with four equivalent CuSe4 tetrahedra. There are a spread of Pr–Se bond distances ranging from 2.97–3.26 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five equivalent PrSe7 pentagonal bipyramids, corners with four equivalent CuSe4 tetrahedra, edges with four equivalent PrSe7 pentagonal bipyramids, and an edgeedge with one CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.47–2.65 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Pr3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Pr3+ and three equivalent Cu1+ atoms.},
doi = {10.17188/1188381},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}