U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-504928
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; Cu-Na-Te; NaCu3Te2
- OSTI Identifier:
- 1262134
- DOI:
- https://doi.org/10.17188/1262134
Citation Formats
Materials Data on NaCu3Te2 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1262134.
Materials Data on NaCu3Te2 by Materials Project. United States. doi:https://doi.org/10.17188/1262134
2017.
"Materials Data on NaCu3Te2 by Materials Project". United States. doi:https://doi.org/10.17188/1262134. https://www.osti.gov/servlets/purl/1262134. Pub date:Tue May 09 20:00:00 EDT 2017
@article{osti_1262134,
title = {Materials Data on NaCu3Te2 by Materials Project},
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 = {2017},
month = {5}
}