U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZrSiRu by Materials Project
Abstract
ZrRuSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr2+ is bonded to five Si4- atoms to form distorted ZrSi5 square pyramids that share corners with ten equivalent ZrSi5 square pyramids, corners with six equivalent RuSi4 tetrahedra, edges with six equivalent ZrSi5 square pyramids, and edges with six equivalent RuSi4 tetrahedra. There are four shorter (2.75 Å) and one longer (2.79 Å) Zr–Si bond lengths. Ru2+ is bonded to four Si4- atoms to form RuSi4 tetrahedra that share corners with six equivalent ZrSi5 square pyramids, corners with ten equivalent RuSi4 tetrahedra, edges with six equivalent ZrSi5 square pyramids, and edges with two equivalent RuSi4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.59 Å) Ru–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Zr2+ and six equivalent Ru2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Zr2+ and three equivalent Ru2+ atoms.
- Publication Date:
- Other Number(s):
- mp-7544
- 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; Ru-Si-Zr; ZrSiRu; crystal structure
- OSTI Identifier:
- 1289411
- DOI:
- https://doi.org/10.17188/1289411
Citation Formats
Materials Data on ZrSiRu by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289411.
Materials Data on ZrSiRu by Materials Project. United States. doi:https://doi.org/10.17188/1289411
2020.
"Materials Data on ZrSiRu by Materials Project". United States. doi:https://doi.org/10.17188/1289411. https://www.osti.gov/servlets/purl/1289411. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1289411,
title = {Materials Data on ZrSiRu by Materials Project},
abstractNote = {ZrRuSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr2+ is bonded to five Si4- atoms to form distorted ZrSi5 square pyramids that share corners with ten equivalent ZrSi5 square pyramids, corners with six equivalent RuSi4 tetrahedra, edges with six equivalent ZrSi5 square pyramids, and edges with six equivalent RuSi4 tetrahedra. There are four shorter (2.75 Å) and one longer (2.79 Å) Zr–Si bond lengths. Ru2+ is bonded to four Si4- atoms to form RuSi4 tetrahedra that share corners with six equivalent ZrSi5 square pyramids, corners with ten equivalent RuSi4 tetrahedra, edges with six equivalent ZrSi5 square pyramids, and edges with two equivalent RuSi4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.59 Å) Ru–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Zr2+ and six equivalent Ru2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Zr2+ and three equivalent Ru2+ atoms.},
doi = {10.17188/1289411},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}