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DOE OSTI2020

Materials Data on LiDy3 by Materials Project

LiDy3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent Dy atoms to form LiDy12 cuboctahedra that share corners with twelve equivalent LiDy12 cuboctahedra, edges with twenty-four equivalent DyLi4Dy8 cuboctahedra, faces with six equivalent LiDy12 cuboctahedra, and faces with twelve equivalent DyLi4Dy8 cuboctahedra. All Li–Dy bond lengths are 3.45 Å. Dy is bonded to four equivalent Li and eight equivalent Dy atoms to form DyLi4Dy8 cuboctahedra that share corners with twelve equivalent DyLi4Dy8 cuboctahedra, edges with eight equivalent LiDy12 cuboctahedra, edges with sixteen equivalent DyLi4Dy8 cuboctahedra, faces with four equivalent LiDy12 cuboctahedra, and faces with fourteen equivalent DyLi4Dy8 cuboctahedra. All Dy–Dy bond lengths are 3.45 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Dy by Materials Project

Li3Dy crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a 10-coordinate geometry to six equivalent Li and four equivalent Dy atoms. There are two shorter (2.95 Å) and four longer (3.07 Å) Li–Li bond lengths. There are two shorter (3.26 Å) and two longer (3.27 Å) Li–Dy bond lengths. Dy is bonded to twelve equivalent Li atoms to form a mixture of corner and face-sharing DyLi12 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiDy3 by Materials Project

LiDy3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve equivalent Dy atoms to form LiDy12 cuboctahedra that share corners with six equivalent LiDy12 cuboctahedra, corners with twelve equivalent DyLi4Dy8 cuboctahedra, edges with eighteen equivalent DyLi4Dy8 cuboctahedra, faces with eight equivalent LiDy12 cuboctahedra, and faces with twelve equivalent DyLi4Dy8 cuboctahedra. There are six shorter (3.40 Å) and six longer (3.50 Å) Li–Dy bond lengths. Dy is bonded to four equivalent Li and eight equivalent Dy atoms to form distorted DyLi4Dy8 cuboctahedra that share corners with four equivalent LiDy12 cuboctahedra, corners with fourteen equivalent DyLi4Dy8 cuboctahedra, edges with six equivalent LiDy12 cuboctahedra, edges with twelve equivalent DyLi4Dy8 cuboctahedra, faces with four equivalent LiDy12 cuboctahedra, and faces with sixteen equivalent DyLi4Dy8 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.44–3.55 Å.

36 MATERIALS SCIENCE↗