Materials Data on PrTm3 by Materials Project

Abstract

Tm3Pr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to eight Tm and four equivalent Pr atoms to form TmPr4Tm8 cuboctahedra that share corners with twelve equivalent TmPr4Tm8 cuboctahedra, edges with eight equivalent PrTm12 cuboctahedra, edges with sixteen TmPr4Tm8 cuboctahedra, faces with four equivalent PrTm12 cuboctahedra, and faces with fourteen TmPr4Tm8 cuboctahedra. There are four shorter (3.55 Å) and four longer (3.56 Å) Tm–Tm bond lengths. All Tm–Pr bond lengths are 3.55 Å. In the second Tm site, Tm is bonded to eight equivalent Tm and four equivalent Pr atoms to form TmPr4Tm8 cuboctahedra that share corners with four equivalent TmPr4Tm8 cuboctahedra, corners with eight equivalent PrTm12 cuboctahedra, edges with twenty-four TmPr4Tm8 cuboctahedra, faces with six equivalent PrTm12 cuboctahedra, and faces with twelve TmPr4Tm8 cuboctahedra. All Tm–Pr bond lengths are 3.56 Å. Pr is bonded to twelve Tm atoms to form PrTm12 cuboctahedra that share corners with four equivalent PrTm12 cuboctahedra, corners with eight equivalent TmPr4Tm8 cuboctahedra, edges with eight equivalent PrTm12 cuboctahedra, edges with sixteen equivalent TmPr4Tm8 cuboctahedra, faces with four equivalent PrTm12 cuboctahedra, and faces with fourteen TmPr4Tm8 cuboctahedra.