Materials Data on PrTm3 by Materials Project

Abstract

Tm3Pr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three 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 four equivalent PrTm12 cuboctahedra, corners with fourteen TmPr4Tm8 cuboctahedra, edges with six equivalent PrTm12 cuboctahedra, edges with twelve TmPr4Tm8 cuboctahedra, faces with four equivalent PrTm12 cuboctahedra, and faces with sixteen TmPr4Tm8 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.50–3.66 Å. There are two shorter (3.53 Å) and two longer (3.61 Å) Tm–Pr bond lengths. In the second Tm site, Tm is bonded to eight Tm and four equivalent Pr atoms to form TmPr4Tm8 cuboctahedra that share corners with four equivalent PrTm12 cuboctahedra, corners with fourteen TmPr4Tm8 cuboctahedra, edges with six equivalent PrTm12 cuboctahedra, edges with twelve TmPr4Tm8 cuboctahedra, faces with four equivalent PrTm12 cuboctahedra, and faces with sixteen TmPr4Tm8 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.50–3.66 Å. There are two shorter (3.53 Å) and two longer (3.61 Å) Tm–Pr bond lengths. In the third Tm site, Tm is bonded to eight Tm and four equivalent Pr atoms to form TmPr4Tm8 cuboctahedra that share corners with four equivalent PrTm12 cuboctahedra, corners with fourteen TmPr4Tm8 cuboctahedra, edges with six equivalent PrTm12 cuboctahedra, edges with twelve TmPr4Tm8 cuboctahedra, faces with four equivalent PrTm12 cuboctahedra, and faces with sixteen TmPr4Tm8 cuboctahedra. There are one shorter (3.56 Å) and one longer (3.66 Å) Tm–Tm bond lengths. There are two shorter (3.53 Å) and two longer (3.61 Å) Tm–Pr bond lengths. Pr is bonded to twelve Tm atoms to form PrTm12 cuboctahedra that share corners with six equivalent PrTm12 cuboctahedra, corners with twelve TmPr4Tm8 cuboctahedra, edges with eighteen TmPr4Tm8 cuboctahedra, faces with eight equivalent PrTm12 cuboctahedra, and faces with twelve TmPr4Tm8 cuboctahedra.