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Title: Materials Data on NaCuSe by Materials Project

Abstract

NaCuSe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to five equivalent Se2- atoms to form distorted NaSe5 trigonal bipyramids that share corners with twelve equivalent CuSe4 tetrahedra, corners with four equivalent NaSe5 trigonal bipyramids, edges with four equivalent CuSe4 tetrahedra, and edges with eight equivalent NaSe5 trigonal bipyramids. There are four shorter (3.00 Å) and one longer (3.02 Å) Na–Se bond lengths. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with twelve equivalent NaSe5 trigonal bipyramids, edges with four equivalent CuSe4 tetrahedra, and edges with four equivalent NaSe5 trigonal bipyramids. All Cu–Se bond lengths are 2.56 Å. Se2- is bonded in a 9-coordinate geometry to five equivalent Na1+ and four equivalent Cu1+ atoms.

Publication Date:
Other Number(s):
mp-7433
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; NaCuSe; Cu-Na-Se
OSTI Identifier:
1287978
DOI:
https://doi.org/10.17188/1287978

Citation Formats

The Materials Project. Materials Data on NaCuSe by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287978.
The Materials Project. Materials Data on NaCuSe by Materials Project. United States. doi:https://doi.org/10.17188/1287978
The Materials Project. 2020. "Materials Data on NaCuSe by Materials Project". United States. doi:https://doi.org/10.17188/1287978. https://www.osti.gov/servlets/purl/1287978. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1287978,
title = {Materials Data on NaCuSe by Materials Project},
author = {The Materials Project},
abstractNote = {NaCuSe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to five equivalent Se2- atoms to form distorted NaSe5 trigonal bipyramids that share corners with twelve equivalent CuSe4 tetrahedra, corners with four equivalent NaSe5 trigonal bipyramids, edges with four equivalent CuSe4 tetrahedra, and edges with eight equivalent NaSe5 trigonal bipyramids. There are four shorter (3.00 Å) and one longer (3.02 Å) Na–Se bond lengths. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with twelve equivalent NaSe5 trigonal bipyramids, edges with four equivalent CuSe4 tetrahedra, and edges with four equivalent NaSe5 trigonal bipyramids. All Cu–Se bond lengths are 2.56 Å. Se2- is bonded in a 9-coordinate geometry to five equivalent Na1+ and four equivalent Cu1+ atoms.},
doi = {10.17188/1287978},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}