Materials Data on Pr3Zr by Materials Project

Abstract

Pr3Zr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded to eight equivalent Pr and four equivalent Zr atoms to form PrPr8Zr4 cuboctahedra that share corners with four equivalent ZrPr12 cuboctahedra, corners with fourteen equivalent PrPr8Zr4 cuboctahedra, edges with six equivalent ZrPr12 cuboctahedra, edges with twelve equivalent PrPr8Zr4 cuboctahedra, faces with four equivalent ZrPr12 cuboctahedra, and faces with sixteen equivalent PrPr8Zr4 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.47–3.70 Å. There are two shorter (3.55 Å) and two longer (3.59 Å) Pr–Zr bond lengths. Zr is bonded to twelve equivalent Pr atoms to form ZrPr12 cuboctahedra that share corners with six equivalent ZrPr12 cuboctahedra, corners with twelve equivalent PrPr8Zr4 cuboctahedra, edges with eighteen equivalent PrPr8Zr4 cuboctahedra, faces with eight equivalent ZrPr12 cuboctahedra, and faces with twelve equivalent PrPr8Zr4 cuboctahedra.