U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3CeGa8 by Materials Project
Abstract
Li3CeGa8 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to twelve Ga atoms to form LiGa12 cuboctahedra that share edges with six equivalent LiGa12 cuboctahedra, edges with six equivalent CeGa12 cuboctahedra, a faceface with one CeGa12 cuboctahedra, and faces with seven LiGa12 cuboctahedra. There are a spread of Li–Ga bond distances ranging from 2.96–2.98 Å. In the second Li site, Li is bonded to twelve equivalent Ga atoms to form a mixture of edge and face-sharing LiGa12 cuboctahedra. All Li–Ga bond lengths are 3.06 Å. Ce is bonded to twelve equivalent Ga atoms to form CeGa12 cuboctahedra that share edges with twelve equivalent LiGa12 cuboctahedra, faces with two equivalent LiGa12 cuboctahedra, and faces with six equivalent CeGa12 cuboctahedra. There are four shorter (3.19 Å) and eight longer (3.20 Å) Ce–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Li, three equivalent Ce, and three equivalent Ga atoms. There are two shorter (2.50 Å) and one longer (2.52 Å) Ga–Ga bond lengths. Inmore »
- Publication Date:
- Other Number(s):
- mp-1222867
- 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; Ce-Ga-Li; Li3CeGa8; crystal structure
- OSTI Identifier:
- 1685868
- DOI:
- https://doi.org/10.17188/1685868
Citation Formats
Materials Data on Li3CeGa8 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1685868.
Materials Data on Li3CeGa8 by Materials Project. United States. doi:https://doi.org/10.17188/1685868
2019.
"Materials Data on Li3CeGa8 by Materials Project". United States. doi:https://doi.org/10.17188/1685868. https://www.osti.gov/servlets/purl/1685868. Pub date:Fri Jan 11 23:00:00 EST 2019
@article{osti_1685868,
title = {Materials Data on Li3CeGa8 by Materials Project},
abstractNote = {Li3CeGa8 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to twelve Ga atoms to form LiGa12 cuboctahedra that share edges with six equivalent LiGa12 cuboctahedra, edges with six equivalent CeGa12 cuboctahedra, a faceface with one CeGa12 cuboctahedra, and faces with seven LiGa12 cuboctahedra. There are a spread of Li–Ga bond distances ranging from 2.96–2.98 Å. In the second Li site, Li is bonded to twelve equivalent Ga atoms to form a mixture of edge and face-sharing LiGa12 cuboctahedra. All Li–Ga bond lengths are 3.06 Å. Ce is bonded to twelve equivalent Ga atoms to form CeGa12 cuboctahedra that share edges with twelve equivalent LiGa12 cuboctahedra, faces with two equivalent LiGa12 cuboctahedra, and faces with six equivalent CeGa12 cuboctahedra. There are four shorter (3.19 Å) and eight longer (3.20 Å) Ce–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Li, three equivalent Ce, and three equivalent Ga atoms. There are two shorter (2.50 Å) and one longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Li and three equivalent Ga atoms. There are one shorter (2.50 Å) and two longer (2.51 Å) Ga–Ga bond lengths.},
doi = {10.17188/1685868},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}