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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3Cd by Materials Project

Li3Cd 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 to four equivalent Li and four equivalent Cd atoms to form a mixture of distorted edge, face, and corner-sharing LiLi4Cd4 tetrahedra. All Li–Li bond lengths are 2.89 Å. All Li–Cd bond lengths are 2.89 Å. In the second Li site, Li is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Cd atoms. All Li–Cd bond lengths are 3.34 Å. Cd is bonded in a body-centered cubic geometry to fourteen Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cd by Materials Project

Li3Cd is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight Li and four equivalent Cd atoms to form distorted LiLi8Cd4 cuboctahedra that share corners with twelve equivalent LiLi8Cd4 cuboctahedra, edges with eight equivalent LiLi8Cd4 cuboctahedra, edges with eight equivalent CdLi12 cuboctahedra, faces with four equivalent CdLi12 cuboctahedra, and faces with ten equivalent LiLi8Cd4 cuboctahedra. There are four shorter (2.92 Å) and four longer (3.01 Å) Li–Li bond lengths. All Li–Cd bond lengths are 3.01 Å. In the second Li site, Li is bonded in a distorted square co-planar geometry to eight equivalent Li and four equivalent Cd atoms. All Li–Cd bond lengths are 2.92 Å. Cd is bonded to twelve Li atoms to form CdLi12 cuboctahedra that share corners with four equivalent CdLi12 cuboctahedra, edges with eight equivalent CdLi12 cuboctahedra, edges with sixteen equivalent LiLi8Cd4 cuboctahedra, faces with four equivalent CdLi12 cuboctahedra, and faces with eight equivalent LiLi8Cd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cd by Materials Project

Li3Cd crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to three equivalent Li and three equivalent Cd atoms. All Li–Li bond lengths are 3.00 Å. All Li–Cd bond lengths are 2.95 Å. In the second Li site, Li is bonded to twelve Li atoms to form a mixture of edge, corner, and face-sharing LiLi12 cuboctahedra. All Li–Li bond lengths are 3.16 Å. In the third Li site, Li is bonded in a 12-coordinate geometry to three equivalent Li and three equivalent Cd atoms. All Li–Li bond lengths are 3.00 Å. All Li–Cd bond lengths are 2.95 Å. In the fourth Li site, Li is bonded to sixteen Li atoms to form a mixture of edge, corner, and face-sharing LiLi16 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.00–6.32 Å. In the fifth Li site, Li is bonded in a 12-coordinate geometry to three equivalent Li and three equivalent Cd atoms. All Li–Cd bond lengths are 2.95 Å. Cd is bonded in a 12-coordinate geometry to six equivalent Li atoms.

36 MATERIALS SCIENCE↗