U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaSi3Pt by Materials Project
Abstract
CaPtSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded to twelve Si+1.33- atoms to form a mixture of corner, edge, and face-sharing CaSi12 cuboctahedra. There are a spread of Ca–Si bond distances ranging from 3.15–3.36 Å. Pt2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are one shorter (2.40 Å) and four longer (2.43 Å) Pt–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a distorted single-bond geometry to four equivalent Ca2+, one Pt2+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.55 Å. In the second Si+1.33- site, Si+1.33- is bonded in a distorted bent 120 degrees geometry to four equivalent Ca2+, two equivalent Pt2+, and two equivalent Si+1.33- atoms.
- Publication Date:
- Other Number(s):
- mp-1069604
- 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; Ca-Pt-Si; CaSi3Pt; crystal structure
- OSTI Identifier:
- 1711647
- DOI:
- https://doi.org/10.17188/1711647
Citation Formats
Materials Data on CaSi3Pt by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1711647.
Materials Data on CaSi3Pt by Materials Project. United States. doi:https://doi.org/10.17188/1711647
2020.
"Materials Data on CaSi3Pt by Materials Project". United States. doi:https://doi.org/10.17188/1711647. https://www.osti.gov/servlets/purl/1711647. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1711647,
title = {Materials Data on CaSi3Pt by Materials Project},
abstractNote = {CaPtSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded to twelve Si+1.33- atoms to form a mixture of corner, edge, and face-sharing CaSi12 cuboctahedra. There are a spread of Ca–Si bond distances ranging from 3.15–3.36 Å. Pt2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are one shorter (2.40 Å) and four longer (2.43 Å) Pt–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a distorted single-bond geometry to four equivalent Ca2+, one Pt2+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.55 Å. In the second Si+1.33- site, Si+1.33- is bonded in a distorted bent 120 degrees geometry to four equivalent Ca2+, two equivalent Pt2+, and two equivalent Si+1.33- atoms.},
doi = {10.17188/1711647},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}