Materials Data on NaDy3 by Materials Project

Abstract

NaDy3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to twelve Dy atoms to form NaDy12 cuboctahedra that share corners with six equivalent NaDy12 cuboctahedra, corners with twelve DyNa4Dy8 cuboctahedra, edges with eighteen DyNa4Dy8 cuboctahedra, faces with eight equivalent NaDy12 cuboctahedra, and faces with twelve DyNa4Dy8 cuboctahedra. There are six shorter (3.57 Å) and six longer (3.59 Å) Na–Dy bond lengths. There are three inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Na and eight Dy atoms to form distorted DyNa4Dy8 cuboctahedra that share corners with four equivalent NaDy12 cuboctahedra, corners with fourteen DyNa4Dy8 cuboctahedra, edges with six equivalent NaDy12 cuboctahedra, edges with twelve DyNa4Dy8 cuboctahedra, faces with four equivalent NaDy12 cuboctahedra, and faces with sixteen DyNa4Dy8 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.54–3.64 Å. In the second Dy site, Dy is bonded to four equivalent Na and eight Dy atoms to form distorted DyNa4Dy8 cuboctahedra that share corners with four equivalent NaDy12 cuboctahedra, corners with fourteen DyNa4Dy8 cuboctahedra, edges with six equivalent NaDy12 cuboctahedra, edges with twelve DyNa4Dy8 cuboctahedra, faces with four equivalent NaDy12 cuboctahedra, and faces with sixteen DyNa4Dy8 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.54–3.64 Å. In the third Dy site, Dy is bonded to four equivalent Na and eight Dy atoms to form distorted DyNa4Dy8 cuboctahedra that share corners with four equivalent NaDy12 cuboctahedra, corners with fourteen DyNa4Dy8 cuboctahedra, edges with six equivalent NaDy12 cuboctahedra, edges with twelve DyNa4Dy8 cuboctahedra, faces with four equivalent NaDy12 cuboctahedra, and faces with sixteen DyNa4Dy8 cuboctahedra. All Dy–Dy bond lengths are 3.54 Å.