U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZrCoSi by Materials Project
Abstract
ZrCoSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.90–2.92 Å. In the second Zr2+ site, Zr2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.85–3.01 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.34–2.45 Å. In the second Co2+ site, Co2+ is bonded in a distorted linear geometry to two equivalent Si4- atoms. There are one shorter (2.44 Å) and one longer (2.54 Å) Co–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six Zr2+ and six Co2+ atoms to form SiZr6Co6 cuboctahedra that share corners with fourteen SiZr6Co6 cuboctahedra, edges with six SiZr6Co6 cuboctahedra, and faces with four equivalent SiZr6Co2Si4 cuboctahedra. In the second Si4- site, Si4- is bonded to six Zr2+, two equivalent Co2+, and fourmore »
- Publication Date:
- Other Number(s):
- mp-1215304
- 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; ZrCoSi; crystal structure
- OSTI Identifier:
- 1711989
- DOI:
- https://doi.org/10.17188/1711989
Citation Formats
Materials Data on ZrCoSi by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1711989.
Materials Data on ZrCoSi by Materials Project. United States. doi:https://doi.org/10.17188/1711989
2020.
"Materials Data on ZrCoSi by Materials Project". United States. doi:https://doi.org/10.17188/1711989. https://www.osti.gov/servlets/purl/1711989. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1711989,
title = {Materials Data on ZrCoSi by Materials Project},
abstractNote = {ZrCoSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.90–2.92 Å. In the second Zr2+ site, Zr2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.85–3.01 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.34–2.45 Å. In the second Co2+ site, Co2+ is bonded in a distorted linear geometry to two equivalent Si4- atoms. There are one shorter (2.44 Å) and one longer (2.54 Å) Co–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six Zr2+ and six Co2+ atoms to form SiZr6Co6 cuboctahedra that share corners with fourteen SiZr6Co6 cuboctahedra, edges with six SiZr6Co6 cuboctahedra, and faces with four equivalent SiZr6Co2Si4 cuboctahedra. In the second Si4- site, Si4- is bonded to six Zr2+, two equivalent Co2+, and four Si4- atoms to form distorted SiZr6Co2Si4 cuboctahedra that share corners with eight SiZr6Co2Si4 cuboctahedra, edges with two equivalent SiZr6Co2Si4 cuboctahedra, and faces with ten SiZr6Co6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.46–2.60 Å. In the third Si4- site, Si4- is bonded to six Zr2+, two equivalent Co2+, and four equivalent Si4- atoms to form SiZr6Co2Si4 cuboctahedra that share corners with six SiZr6Co6 cuboctahedra, edges with six SiZr6Co6 cuboctahedra, and faces with eight equivalent SiZr6Co2Si4 cuboctahedra.},
doi = {10.17188/1711989},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}