U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on PrGaSi by Materials Project
Abstract
PrGaSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Pr is bonded to six equivalent Ga and six Si atoms to form a mixture of face and edge-sharing PrGa6Si6 cuboctahedra. There are two shorter (3.20 Å) and four longer (3.24 Å) Pr–Ga bond lengths. There are two shorter (3.20 Å) and four longer (3.24 Å) Pr–Si bond lengths. Ga is bonded in a 3-coordinate geometry to six equivalent Pr and three Si atoms. There are one shorter (2.40 Å) and two longer (2.44 Å) Ga–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Ga atoms. There are one shorter (2.40 Å) and two longer (2.44 Å) Si–Ga bond lengths. In the second Si site, Si is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Ga atoms. In the third Si site, Si is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Ga atoms. There are two shorter (3.20 Å) and four longer (3.24 Å) Si–Pr bond lengths.
- Publication Date:
- Other Number(s):
- mp-1219972
- 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; crystal structure; Ga-Pr-Si; PrGaSi
- OSTI Identifier:
- 1672322
- DOI:
- https://doi.org/10.17188/1672322
Citation Formats
Materials Data on PrGaSi by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1672322.
Materials Data on PrGaSi by Materials Project. United States. doi:https://doi.org/10.17188/1672322
2020.
"Materials Data on PrGaSi by Materials Project". United States. doi:https://doi.org/10.17188/1672322. https://www.osti.gov/servlets/purl/1672322. Pub date:Sat May 02 20:00:00 EDT 2020
@article{osti_1672322,
title = {Materials Data on PrGaSi by Materials Project},
abstractNote = {PrGaSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Pr is bonded to six equivalent Ga and six Si atoms to form a mixture of face and edge-sharing PrGa6Si6 cuboctahedra. There are two shorter (3.20 Å) and four longer (3.24 Å) Pr–Ga bond lengths. There are two shorter (3.20 Å) and four longer (3.24 Å) Pr–Si bond lengths. Ga is bonded in a 3-coordinate geometry to six equivalent Pr and three Si atoms. There are one shorter (2.40 Å) and two longer (2.44 Å) Ga–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Ga atoms. There are one shorter (2.40 Å) and two longer (2.44 Å) Si–Ga bond lengths. In the second Si site, Si is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Ga atoms. In the third Si site, Si is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Ga atoms. There are two shorter (3.20 Å) and four longer (3.24 Å) Si–Pr bond lengths.},
doi = {10.17188/1672322},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}