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Title: Materials Data on SrLaCuSe3 by Materials Project

Abstract

SrCuLaSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to seven Se2- atoms to form distorted SrSe7 pentagonal bipyramids that share corners with three equivalent LaSe7 pentagonal bipyramids, corners with four equivalent SrSe7 pentagonal bipyramids, edges with two equivalent SrSe7 pentagonal bipyramids, edges with five equivalent LaSe7 pentagonal bipyramids, edges with four equivalent CuSe4 tetrahedra, and faces with two equivalent SrSe7 pentagonal bipyramids. There are a spread of Sr–Se bond distances ranging from 3.12–3.32 Å. La3+ is bonded to seven Se2- atoms to form distorted LaSe7 pentagonal bipyramids that share corners with three equivalent SrSe7 pentagonal bipyramids, corners with four equivalent CuSe4 tetrahedra, edges with five equivalent SrSe7 pentagonal bipyramids, edges with six equivalent LaSe7 pentagonal bipyramids, and edges with three equivalent CuSe4 tetrahedra. There are a spread of La–Se bond distances ranging from 2.99–3.29 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent LaSe7 pentagonal bipyramids, corners with two equivalent CuSe4 tetrahedra, edges with three equivalent LaSe7 pentagonal bipyramids, and edges with four equivalent SrSe7 pentagonal bipyramids. There are a spread of Cu–Se bond distances ranging from 2.48–2.50 Å. There are three inequivalent Se2-more » sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three equivalent La3+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded to four equivalent Sr2+, one La3+, and one Cu1+ atom to form a mixture of distorted corner and edge-sharing SeSr4LaCu octahedra. The corner-sharing octahedra tilt angles range from 22–30°. In the third Se2- site, Se2- is bonded to one Sr2+, three equivalent La3+, and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeSrLa3Cu2 octahedra. The corner-sharing octahedral tilt angles are 30°.« less

Authors:
Publication Date:
Other Number(s):
mp-1218227
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; SrLaCuSe3; Cu-La-Se-Sr
OSTI Identifier:
1672365
DOI:
https://doi.org/10.17188/1672365

Citation Formats

The Materials Project. Materials Data on SrLaCuSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672365.
The Materials Project. Materials Data on SrLaCuSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1672365
The Materials Project. 2020. "Materials Data on SrLaCuSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1672365. https://www.osti.gov/servlets/purl/1672365. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1672365,
title = {Materials Data on SrLaCuSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {SrCuLaSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to seven Se2- atoms to form distorted SrSe7 pentagonal bipyramids that share corners with three equivalent LaSe7 pentagonal bipyramids, corners with four equivalent SrSe7 pentagonal bipyramids, edges with two equivalent SrSe7 pentagonal bipyramids, edges with five equivalent LaSe7 pentagonal bipyramids, edges with four equivalent CuSe4 tetrahedra, and faces with two equivalent SrSe7 pentagonal bipyramids. There are a spread of Sr–Se bond distances ranging from 3.12–3.32 Å. La3+ is bonded to seven Se2- atoms to form distorted LaSe7 pentagonal bipyramids that share corners with three equivalent SrSe7 pentagonal bipyramids, corners with four equivalent CuSe4 tetrahedra, edges with five equivalent SrSe7 pentagonal bipyramids, edges with six equivalent LaSe7 pentagonal bipyramids, and edges with three equivalent CuSe4 tetrahedra. There are a spread of La–Se bond distances ranging from 2.99–3.29 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent LaSe7 pentagonal bipyramids, corners with two equivalent CuSe4 tetrahedra, edges with three equivalent LaSe7 pentagonal bipyramids, and edges with four equivalent SrSe7 pentagonal bipyramids. There are a spread of Cu–Se bond distances ranging from 2.48–2.50 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three equivalent La3+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded to four equivalent Sr2+, one La3+, and one Cu1+ atom to form a mixture of distorted corner and edge-sharing SeSr4LaCu octahedra. The corner-sharing octahedra tilt angles range from 22–30°. In the third Se2- site, Se2- is bonded to one Sr2+, three equivalent La3+, and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeSrLa3Cu2 octahedra. The corner-sharing octahedral tilt angles are 30°.},
doi = {10.17188/1672365},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}