U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZrSe3 by Materials Project
Abstract
ZrSe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one ZrSe3 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Zr–Se bond distances ranging from 2.76–2.91 Å. There are three inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two equivalent Zr4+ atoms. In the second Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two equivalent Zr4+ atoms. In the third Se+1.33- site, Se+1.33- is bonded to four equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing SeZr4 trigonal pyramids.
- Publication Date:
- Other Number(s):
- mp-1683
- 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; Se-Zr; ZrSe3; crystal structure
- OSTI Identifier:
- 1192193
- DOI:
- https://doi.org/10.17188/1192193
Citation Formats
Materials Data on ZrSe3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1192193.
Materials Data on ZrSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1192193
2020.
"Materials Data on ZrSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1192193. https://www.osti.gov/servlets/purl/1192193. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1192193,
title = {Materials Data on ZrSe3 by Materials Project},
abstractNote = {ZrSe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one ZrSe3 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Zr–Se bond distances ranging from 2.76–2.91 Å. There are three inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two equivalent Zr4+ atoms. In the second Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two equivalent Zr4+ atoms. In the third Se+1.33- site, Se+1.33- is bonded to four equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing SeZr4 trigonal pyramids.},
doi = {10.17188/1192193},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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