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DOE OSTI2020

Materials Data on Li3Cr by Materials Project

Li3Cr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to eight equivalent Li and four equivalent Cr atoms to form distorted LiLi8Cr4 cuboctahedra that share corners with twelve equivalent LiLi8Cr4 cuboctahedra, edges with eight equivalent CrLi12 cuboctahedra, edges with sixteen equivalent LiLi8Cr4 cuboctahedra, faces with four equivalent CrLi12 cuboctahedra, and faces with fourteen equivalent LiLi8Cr4 cuboctahedra. All Li–Li bond lengths are 2.95 Å. All Li–Cr bond lengths are 2.95 Å. Cr is bonded to twelve equivalent Li atoms to form CrLi12 cuboctahedra that share corners with twelve equivalent CrLi12 cuboctahedra, edges with twenty-four equivalent LiLi8Cr4 cuboctahedra, faces with six equivalent CrLi12 cuboctahedra, and faces with twelve equivalent LiLi8Cr4 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Cr by Materials Project

Li3Cr is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to eight equivalent Li and four equivalent Cr atoms to form distorted LiLi8Cr4 cuboctahedra that share corners with four equivalent CrLi12 cuboctahedra, corners with fourteen equivalent LiLi8Cr4 cuboctahedra, edges with six equivalent CrLi12 cuboctahedra, edges with twelve equivalent LiLi8Cr4 cuboctahedra, faces with four equivalent CrLi12 cuboctahedra, and faces with sixteen equivalent LiLi8Cr4 cuboctahedra. There are a spread of Li–Li bond distances ranging from 2.92–2.98 Å. There are two shorter (2.93 Å) and two longer (2.97 Å) Li–Cr bond lengths. Cr is bonded to twelve equivalent Li atoms to form CrLi12 cuboctahedra that share corners with six equivalent CrLi12 cuboctahedra, corners with twelve equivalent LiLi8Cr4 cuboctahedra, edges with eighteen equivalent LiLi8Cr4 cuboctahedra, faces with eight equivalent CrLi12 cuboctahedra, and faces with twelve equivalent LiLi8Cr4 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Cr by Materials Project

Li3Cr 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 8-coordinate geometry to eight equivalent Li and six equivalent Cr atoms. All Li–Li bond lengths are 2.88 Å. All Li–Cr bond lengths are 3.32 Å. In the second Li site, Li is bonded to four equivalent Li and four equivalent Cr atoms to form a mixture of distorted face, edge, and corner-sharing LiLi4Cr4 tetrahedra. All Li–Cr bond lengths are 2.88 Å. Cr is bonded in a body-centered cubic geometry to fourteen Li atoms.

36 MATERIALS SCIENCE↗