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Title: Materials Data on NaZrCuTe3 by Materials Project

Abstract

NaCuZrTe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Na–Te bond distances ranging from 3.25–3.84 Å. Zr4+ is bonded to six Te2- atoms to form ZrTe6 octahedra that share a cornercorner with one CuTe4 tetrahedra, edges with four equivalent ZrTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. There are a spread of Zr–Te bond distances ranging from 2.82–3.05 Å. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share a cornercorner with one ZrTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent ZrTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Cu–Te bond distances ranging from 2.63–2.72 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Na1+ and three equivalent Zr4+ atoms to form distorted edge-sharing TeNa2Zr3 trigonal bipyramids. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Na1+, one Zr4+, and three equivalent Cu1+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinatemore » geometry to three equivalent Na1+, two equivalent Zr4+, and one Cu1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-505173
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; NaZrCuTe3; Cu-Na-Te-Zr
OSTI Identifier:
1262344
DOI:
https://doi.org/10.17188/1262344

Citation Formats

The Materials Project. Materials Data on NaZrCuTe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262344.
The Materials Project. Materials Data on NaZrCuTe3 by Materials Project. United States. doi:https://doi.org/10.17188/1262344
The Materials Project. 2020. "Materials Data on NaZrCuTe3 by Materials Project". United States. doi:https://doi.org/10.17188/1262344. https://www.osti.gov/servlets/purl/1262344. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1262344,
title = {Materials Data on NaZrCuTe3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCuZrTe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Na–Te bond distances ranging from 3.25–3.84 Å. Zr4+ is bonded to six Te2- atoms to form ZrTe6 octahedra that share a cornercorner with one CuTe4 tetrahedra, edges with four equivalent ZrTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. There are a spread of Zr–Te bond distances ranging from 2.82–3.05 Å. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share a cornercorner with one ZrTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent ZrTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Cu–Te bond distances ranging from 2.63–2.72 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Na1+ and three equivalent Zr4+ atoms to form distorted edge-sharing TeNa2Zr3 trigonal bipyramids. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Na1+, one Zr4+, and three equivalent Cu1+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Na1+, two equivalent Zr4+, and one Cu1+ atom.},
doi = {10.17188/1262344},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 23 00:00:00 EDT 2020},
month = {Thu Jul 23 00:00:00 EDT 2020}
}