Materials Data on PmDy3 by Materials Project

Abstract

Dy3Pm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to eight Dy and four equivalent Pm atoms to form DyPm4Dy8 cuboctahedra that share corners with four equivalent PmDy12 cuboctahedra, corners with fourteen DyPm4Dy8 cuboctahedra, edges with six equivalent PmDy12 cuboctahedra, edges with twelve DyPm4Dy8 cuboctahedra, faces with four equivalent PmDy12 cuboctahedra, and faces with sixteen DyPm4Dy8 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.55–3.65 Å. There are two shorter (3.57 Å) and two longer (3.62 Å) Dy–Pm bond lengths. In the second Dy site, Dy is bonded to eight equivalent Dy and four equivalent Pm atoms to form DyPm4Dy8 cuboctahedra that share corners with four equivalent PmDy12 cuboctahedra, corners with fourteen DyPm4Dy8 cuboctahedra, edges with six equivalent PmDy12 cuboctahedra, edges with twelve equivalent DyPm4Dy8 cuboctahedra, faces with four equivalent PmDy12 cuboctahedra, and faces with sixteen DyPm4Dy8 cuboctahedra. There are two shorter (3.57 Å) and two longer (3.62 Å) Dy–Pm bond lengths. Pm is bonded to twelve Dy atoms to form PmDy12 cuboctahedra that share corners with six equivalent PmDy12 cuboctahedra, corners with twelve equivalent DyPm4Dy8 cuboctahedra, edges with eighteen DyPm4Dy8 cuboctahedra, faces with eight equivalent PmDy12 cuboctahedra, and faces with twelve DyPm4Dy8 cuboctahedra.