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Title: Materials Data on NaZrCuSe3 by Materials Project

Abstract

NaCuZrSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.03–3.54 Å. Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share a cornercorner with one CuSe4 tetrahedra, edges with four equivalent ZrSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. There are a spread of Zr–Se bond distances ranging from 2.64–2.82 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one ZrSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, edges with two equivalent ZrSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Cu–Se bond distances ranging from 2.44–2.54 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Na1+ and three equivalent Zr4+ atoms to form distorted edge-sharing SeNa2Zr3 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Na1+, one Zr4+, and three equivalent Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinatemore » geometry to three equivalent Na1+, two equivalent Zr4+, and one Cu1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-505172
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; NaZrCuSe3; Cu-Na-Se-Zr
OSTI Identifier:
1262343
DOI:
10.17188/1262343

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaZrCuSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262343.
Persson, Kristin, & Project, Materials. Materials Data on NaZrCuSe3 by Materials Project. United States. doi:10.17188/1262343.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaZrCuSe3 by Materials Project". United States. doi:10.17188/1262343. https://www.osti.gov/servlets/purl/1262343. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1262343,
title = {Materials Data on NaZrCuSe3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaCuZrSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.03–3.54 Å. Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share a cornercorner with one CuSe4 tetrahedra, edges with four equivalent ZrSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. There are a spread of Zr–Se bond distances ranging from 2.64–2.82 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one ZrSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, edges with two equivalent ZrSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Cu–Se bond distances ranging from 2.44–2.54 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Na1+ and three equivalent Zr4+ atoms to form distorted edge-sharing SeNa2Zr3 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Na1+, one Zr4+, and three equivalent Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Na1+, two equivalent Zr4+, and one Cu1+ atom.},
doi = {10.17188/1262343},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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