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Title: Materials Data on NaCu3Te2 by Materials Project

Abstract

NaCu3Te2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with nine equivalent CuTe4 tetrahedra, edges with six equivalent NaTe6 octahedra, and a faceface with one CuTe4 tetrahedra. There are three shorter (3.14 Å) and three longer (3.27 Å) Na–Te bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 1-coordinate geometry to three equivalent Cu1+ and four Te2- atoms. All Cu–Cu bond lengths are 2.51 Å. There are one shorter (2.52 Å) and three longer (2.84 Å) Cu–Te bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with nine equivalent NaTe6 octahedra, corners with six equivalent CuTe4 tetrahedra, and a faceface with one NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are three shorter (2.73 Å) and one longer (2.77 Å) Cu–Te bond lengths. In the third Cu1+ site, Cu1+ is bonded in a distorted hexagonal planar geometry to three equivalent Cu1+ and three equivalent Te2- atoms. All Cu–Te bond lengths are 2.69 Å. There are two inequivalent Te2- sites.more » In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to three equivalent Na1+ and four Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 10-coordinate geometry to three equivalent Na1+ and seven Cu1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-504928
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; NaCu3Te2; Cu-Na-Te
OSTI Identifier:
1262134
DOI:
10.17188/1262134

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaCu3Te2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262134.
Persson, Kristin, & Project, Materials. Materials Data on NaCu3Te2 by Materials Project. United States. doi:10.17188/1262134.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaCu3Te2 by Materials Project". United States. doi:10.17188/1262134. https://www.osti.gov/servlets/purl/1262134. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1262134,
title = {Materials Data on NaCu3Te2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaCu3Te2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with nine equivalent CuTe4 tetrahedra, edges with six equivalent NaTe6 octahedra, and a faceface with one CuTe4 tetrahedra. There are three shorter (3.14 Å) and three longer (3.27 Å) Na–Te bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 1-coordinate geometry to three equivalent Cu1+ and four Te2- atoms. All Cu–Cu bond lengths are 2.51 Å. There are one shorter (2.52 Å) and three longer (2.84 Å) Cu–Te bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with nine equivalent NaTe6 octahedra, corners with six equivalent CuTe4 tetrahedra, and a faceface with one NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are three shorter (2.73 Å) and one longer (2.77 Å) Cu–Te bond lengths. In the third Cu1+ site, Cu1+ is bonded in a distorted hexagonal planar geometry to three equivalent Cu1+ and three equivalent Te2- atoms. All Cu–Te bond lengths are 2.69 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to three equivalent Na1+ and four Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 10-coordinate geometry to three equivalent Na1+ and seven Cu1+ atoms.},
doi = {10.17188/1262134},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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