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DOE OSTI2020

Materials Data on CaDy3 by Materials Project

CaDy3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded to twelve Dy atoms to form CaDy12 cuboctahedra that share corners with four equivalent CaDy12 cuboctahedra, corners with eight equivalent DyCa4Dy8 cuboctahedra, edges with eight equivalent CaDy12 cuboctahedra, edges with sixteen equivalent DyCa4Dy8 cuboctahedra, faces with four equivalent CaDy12 cuboctahedra, and faces with fourteen DyCa4Dy8 cuboctahedra. All Ca–Dy bond lengths are 3.60 Å. There are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Ca and eight Dy atoms to form DyCa4Dy8 cuboctahedra that share corners with twelve equivalent DyCa4Dy8 cuboctahedra, edges with eight equivalent CaDy12 cuboctahedra, edges with sixteen DyCa4Dy8 cuboctahedra, faces with four equivalent CaDy12 cuboctahedra, and faces with fourteen DyCa4Dy8 cuboctahedra. All Dy–Dy bond lengths are 3.60 Å. In the second Dy site, Dy is bonded to four equivalent Ca and eight equivalent Dy atoms to form DyCa4Dy8 cuboctahedra that share corners with four equivalent DyCa4Dy8 cuboctahedra, corners with eight equivalent CaDy12 cuboctahedra, edges with twenty-four DyCa4Dy8 cuboctahedra, faces with six equivalent CaDy12 cuboctahedra, and faces with twelve DyCa4Dy8 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca3Dy by Materials Project

Ca3Dy is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to eight equivalent Ca and four equivalent Dy atoms to form CaCa8Dy4 cuboctahedra that share corners with four equivalent DyCa12 cuboctahedra, corners with fourteen equivalent CaCa8Dy4 cuboctahedra, edges with six equivalent DyCa12 cuboctahedra, edges with twelve equivalent CaCa8Dy4 cuboctahedra, faces with four equivalent DyCa12 cuboctahedra, and faces with sixteen equivalent CaCa8Dy4 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.69–3.86 Å. There are two shorter (3.77 Å) and two longer (3.78 Å) Ca–Dy bond lengths. Dy is bonded to twelve equivalent Ca atoms to form DyCa12 cuboctahedra that share corners with six equivalent DyCa12 cuboctahedra, corners with twelve equivalent CaCa8Dy4 cuboctahedra, edges with eighteen equivalent CaCa8Dy4 cuboctahedra, faces with eight equivalent DyCa12 cuboctahedra, and faces with twelve equivalent CaCa8Dy4 cuboctahedra.

36 MATERIALS SCIENCE↗