U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Zr3Co2Si3 by Materials Project
Abstract
Zr3Co2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.75–2.86 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to five Si4- atoms to form ZrSi5 trigonal bipyramids that share corners with four equivalent CoSi4 tetrahedra, corners with six equivalent ZrSi5 trigonal bipyramids, and edges with four equivalent CoSi4 tetrahedra. There are a spread of Zr–Si bond distances ranging from 2.71–3.04 Å. Co2+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with three equivalent CoSi4 tetrahedra, corners with two equivalent ZrSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with two equivalent ZrSi5 trigonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.28–2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to five Zr+2.67+, three equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.49 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Zr+2.67+ andmore »
- Publication Date:
- Other Number(s):
- mp-1188741
- 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; Co-Si-Zr; Zr3Co2Si3; crystal structure
- OSTI Identifier:
- 1651585
- DOI:
- https://doi.org/10.17188/1651585
Citation Formats
Materials Data on Zr3Co2Si3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1651585.
Materials Data on Zr3Co2Si3 by Materials Project. United States. doi:https://doi.org/10.17188/1651585
2020.
"Materials Data on Zr3Co2Si3 by Materials Project". United States. doi:https://doi.org/10.17188/1651585. https://www.osti.gov/servlets/purl/1651585. Pub date:Sat Jul 18 04:00:00 UTC 2020
@article{osti_1651585,
title = {Materials Data on Zr3Co2Si3 by Materials Project},
abstractNote = {Zr3Co2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.75–2.86 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to five Si4- atoms to form ZrSi5 trigonal bipyramids that share corners with four equivalent CoSi4 tetrahedra, corners with six equivalent ZrSi5 trigonal bipyramids, and edges with four equivalent CoSi4 tetrahedra. There are a spread of Zr–Si bond distances ranging from 2.71–3.04 Å. Co2+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with three equivalent CoSi4 tetrahedra, corners with two equivalent ZrSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with two equivalent ZrSi5 trigonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.28–2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to five Zr+2.67+, three equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.49 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Zr+2.67+ and two equivalent Co2+ atoms.},
doi = {10.17188/1651585},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}