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DOE OSTI2020

Materials Data on Li3Ce by Materials Project

Li3Ce is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ce atoms. All Li–Li bond lengths are 3.22 Å. All Li–Ce bond lengths are 3.22 Å. In the second Li site, Li is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Ce atoms. All Li–Ce bond lengths are 3.72 Å. Ce is bonded in a distorted body-centered cubic geometry to fourteen Li atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiCe3 by Materials Project

LiCe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent Ce atoms to form LiCe12 cuboctahedra that share corners with twelve equivalent LiCe12 cuboctahedra, edges with twenty-four equivalent CeLi4Ce8 cuboctahedra, faces with six equivalent LiCe12 cuboctahedra, and faces with twelve equivalent CeLi4Ce8 cuboctahedra. All Li–Ce bond lengths are 3.35 Å. Ce is bonded to four equivalent Li and eight equivalent Ce atoms to form CeLi4Ce8 cuboctahedra that share corners with twelve equivalent CeLi4Ce8 cuboctahedra, edges with eight equivalent LiCe12 cuboctahedra, edges with sixteen equivalent CeLi4Ce8 cuboctahedra, faces with four equivalent LiCe12 cuboctahedra, and faces with fourteen equivalent CeLi4Ce8 cuboctahedra. All Ce–Ce bond lengths are 3.35 Å.

36 MATERIALS SCIENCE↗