U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsZrCu3Se4 by Materials Project
Abstract
CsZrCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cs1+ is bonded to four equivalent Se2- atoms to form CsSe4 tetrahedra that share corners with four equivalent ZrSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Cs–Se bond lengths are 3.11 Å. Zr4+ is bonded to four equivalent Se2- atoms to form ZrSe4 tetrahedra that share corners with four equivalent CsSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Zr–Se bond lengths are 2.48 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CsSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent ZrSe4 tetrahedra. All Cu–Se bond lengths are 2.70 Å. Se2- is bonded to one Cs1+, one Zr4+, and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsZrCu3 trigonal bipyramids.
- Publication Date:
- Other Number(s):
- mp-1181558
- 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; Cs-Cu-Se-Zr; CsZrCu3Se4; crystal structure
- OSTI Identifier:
- 1738807
- DOI:
- https://doi.org/10.17188/1738807
Citation Formats
Materials Data on CsZrCu3Se4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1738807.
Materials Data on CsZrCu3Se4 by Materials Project. United States. doi:https://doi.org/10.17188/1738807
2020.
"Materials Data on CsZrCu3Se4 by Materials Project". United States. doi:https://doi.org/10.17188/1738807. https://www.osti.gov/servlets/purl/1738807. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1738807,
title = {Materials Data on CsZrCu3Se4 by Materials Project},
abstractNote = {CsZrCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cs1+ is bonded to four equivalent Se2- atoms to form CsSe4 tetrahedra that share corners with four equivalent ZrSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Cs–Se bond lengths are 3.11 Å. Zr4+ is bonded to four equivalent Se2- atoms to form ZrSe4 tetrahedra that share corners with four equivalent CsSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Zr–Se bond lengths are 2.48 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CsSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent ZrSe4 tetrahedra. All Cu–Se bond lengths are 2.70 Å. Se2- is bonded to one Cs1+, one Zr4+, and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsZrCu3 trigonal bipyramids.},
doi = {10.17188/1738807},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}