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Title: Materials Data on NaFeCuSe2 by Materials Project

Abstract

NaCuFeSe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with six equivalent FeSe4 tetrahedra, corners with six equivalent CuSe4 tetrahedra, edges with six equivalent NaSe6 octahedra, edges with three equivalent FeSe4 tetrahedra, and edges with three equivalent CuSe4 tetrahedra. There are three shorter (2.97 Å) and three longer (3.04 Å) Na–Se bond lengths. Fe2+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with six equivalent NaSe6 octahedra, corners with six equivalent FeSe4 tetrahedra, edges with three equivalent NaSe6 octahedra, and edges with three equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–51°. There are one shorter (2.46 Å) and three longer (2.50 Å) Fe–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent NaSe6 octahedra, corners with six equivalent CuSe4 tetrahedra, edges with three equivalent NaSe6 octahedra, and edges with three equivalent FeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–50°. There are three shorter (2.47 Å) and one longer (2.52 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2-more » site, Se2- is bonded to three equivalent Na1+, three equivalent Fe2+, and one Cu1+ atom to form distorted SeNa3Fe3Cu pentagonal bipyramids that share corners with three equivalent SeNa3FeCu3 pentagonal bipyramids and edges with twelve SeNa3Fe3Cu pentagonal bipyramids. In the second Se2- site, Se2- is bonded to three equivalent Na1+, one Fe2+, and three equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeNa3FeCu3 pentagonal bipyramids.« less

Publication Date:
Other Number(s):
mp-1221006
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; NaFeCuSe2; Cu-Fe-Na-Se
OSTI Identifier:
1744672
DOI:
https://doi.org/10.17188/1744672

Citation Formats

The Materials Project. Materials Data on NaFeCuSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744672.
The Materials Project. Materials Data on NaFeCuSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1744672
The Materials Project. 2020. "Materials Data on NaFeCuSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1744672. https://www.osti.gov/servlets/purl/1744672. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1744672,
title = {Materials Data on NaFeCuSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCuFeSe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with six equivalent FeSe4 tetrahedra, corners with six equivalent CuSe4 tetrahedra, edges with six equivalent NaSe6 octahedra, edges with three equivalent FeSe4 tetrahedra, and edges with three equivalent CuSe4 tetrahedra. There are three shorter (2.97 Å) and three longer (3.04 Å) Na–Se bond lengths. Fe2+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with six equivalent NaSe6 octahedra, corners with six equivalent FeSe4 tetrahedra, edges with three equivalent NaSe6 octahedra, and edges with three equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–51°. There are one shorter (2.46 Å) and three longer (2.50 Å) Fe–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent NaSe6 octahedra, corners with six equivalent CuSe4 tetrahedra, edges with three equivalent NaSe6 octahedra, and edges with three equivalent FeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–50°. There are three shorter (2.47 Å) and one longer (2.52 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+, three equivalent Fe2+, and one Cu1+ atom to form distorted SeNa3Fe3Cu pentagonal bipyramids that share corners with three equivalent SeNa3FeCu3 pentagonal bipyramids and edges with twelve SeNa3Fe3Cu pentagonal bipyramids. In the second Se2- site, Se2- is bonded to three equivalent Na1+, one Fe2+, and three equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeNa3FeCu3 pentagonal bipyramids.},
doi = {10.17188/1744672},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}