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Title: Materials Data on PrEuCuS3 by Materials Project

Abstract

EuPrCuS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share corners with four equivalent PrS7 pentagonal bipyramids, corners with three equivalent CuS4 tetrahedra, edges with two equivalent EuS7 pentagonal bipyramids, edges with six equivalent PrS7 pentagonal bipyramids, edges with three equivalent CuS4 tetrahedra, and faces with two equivalent EuS7 pentagonal bipyramids. There are a spread of Eu–S bond distances ranging from 2.99–3.11 Å. Pr3+ is bonded to seven S2- atoms to form distorted PrS7 pentagonal bipyramids that share corners with two equivalent PrS7 pentagonal bipyramids, corners with four equivalent EuS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, edges with four equivalent PrS7 pentagonal bipyramids, edges with six equivalent EuS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of Pr–S bond distances ranging from 2.88–3.00 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one PrS7 pentagonal bipyramid, corners with three equivalent EuS7 pentagonal bipyramids, corners with two equivalent CuS4 tetrahedra, edges with three equivalent EuS7 pentagonal bipyramids, and edges with four equivalent PrS7 pentagonal bipyramids. There are three shortermore » (2.34 Å) and one longer (2.38 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Eu2+, two equivalent Pr3+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Eu2+, three equivalent Pr3+, and one Cu1+ atom. In the third S2- site, S2- is bonded to three equivalent Eu2+, two equivalent Pr3+, and one Cu1+ atom to form distorted edge-sharing SPr2Eu3Cu octahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1191152
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; PrEuCuS3; Cu-Eu-Pr-S
OSTI Identifier:
1740911
DOI:
https://doi.org/10.17188/1740911

Citation Formats

The Materials Project. Materials Data on PrEuCuS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740911.
The Materials Project. Materials Data on PrEuCuS3 by Materials Project. United States. doi:https://doi.org/10.17188/1740911
The Materials Project. 2020. "Materials Data on PrEuCuS3 by Materials Project". United States. doi:https://doi.org/10.17188/1740911. https://www.osti.gov/servlets/purl/1740911. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1740911,
title = {Materials Data on PrEuCuS3 by Materials Project},
author = {The Materials Project},
abstractNote = {EuPrCuS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share corners with four equivalent PrS7 pentagonal bipyramids, corners with three equivalent CuS4 tetrahedra, edges with two equivalent EuS7 pentagonal bipyramids, edges with six equivalent PrS7 pentagonal bipyramids, edges with three equivalent CuS4 tetrahedra, and faces with two equivalent EuS7 pentagonal bipyramids. There are a spread of Eu–S bond distances ranging from 2.99–3.11 Å. Pr3+ is bonded to seven S2- atoms to form distorted PrS7 pentagonal bipyramids that share corners with two equivalent PrS7 pentagonal bipyramids, corners with four equivalent EuS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, edges with four equivalent PrS7 pentagonal bipyramids, edges with six equivalent EuS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of Pr–S bond distances ranging from 2.88–3.00 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one PrS7 pentagonal bipyramid, corners with three equivalent EuS7 pentagonal bipyramids, corners with two equivalent CuS4 tetrahedra, edges with three equivalent EuS7 pentagonal bipyramids, and edges with four equivalent PrS7 pentagonal bipyramids. There are three shorter (2.34 Å) and one longer (2.38 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Eu2+, two equivalent Pr3+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Eu2+, three equivalent Pr3+, and one Cu1+ atom. In the third S2- site, S2- is bonded to three equivalent Eu2+, two equivalent Pr3+, and one Cu1+ atom to form distorted edge-sharing SPr2Eu3Cu octahedra.},
doi = {10.17188/1740911},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}