Materials Data on Pr3Hf by Materials Project

Abstract

Pr3Hf is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Pr and four equivalent Hf atoms to form PrPr8Hf4 cuboctahedra that share corners with twelve equivalent PrPr8Hf4 cuboctahedra, edges with eight equivalent HfPr12 cuboctahedra, edges with sixteen PrPr8Hf4 cuboctahedra, faces with four equivalent HfPr12 cuboctahedra, and faces with fourteen PrPr8Hf4 cuboctahedra. There are four shorter (3.55 Å) and four longer (3.57 Å) Pr–Pr bond lengths. All Pr–Hf bond lengths are 3.55 Å. In the second Pr site, Pr is bonded to eight equivalent Pr and four equivalent Hf atoms to form PrPr8Hf4 cuboctahedra that share corners with four equivalent PrPr8Hf4 cuboctahedra, corners with eight equivalent HfPr12 cuboctahedra, edges with twenty-four PrPr8Hf4 cuboctahedra, faces with six equivalent HfPr12 cuboctahedra, and faces with twelve PrPr8Hf4 cuboctahedra. All Pr–Hf bond lengths are 3.57 Å. Hf is bonded to twelve Pr atoms to form HfPr12 cuboctahedra that share corners with four equivalent HfPr12 cuboctahedra, corners with eight equivalent PrPr8Hf4 cuboctahedra, edges with eight equivalent HfPr12 cuboctahedra, edges with sixteen equivalent PrPr8Hf4 cuboctahedra, faces with four equivalent HfPr12 cuboctahedra, and faces with fourteen PrPr8Hf4 cuboctahedra.