Materials Data on PmTm3 by Materials Project

Abstract

Tm3Pm 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 Pm atoms to form TmPm4Tm8 cuboctahedra that share corners with four equivalent PmTm12 cuboctahedra, corners with fourteen TmPm4Tm8 cuboctahedra, edges with six equivalent PmTm12 cuboctahedra, edges with twelve TmPm4Tm8 cuboctahedra, faces with four equivalent PmTm12 cuboctahedra, and faces with sixteen TmPm4Tm8 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.49–3.64 Å. There are two shorter (3.52 Å) and two longer (3.59 Å) Tm–Pm bond lengths. In the second Tm site, Tm is bonded to eight Tm and four equivalent Pm atoms to form TmPm4Tm8 cuboctahedra that share corners with four equivalent PmTm12 cuboctahedra, corners with fourteen TmPm4Tm8 cuboctahedra, edges with six equivalent PmTm12 cuboctahedra, edges with twelve TmPm4Tm8 cuboctahedra, faces with four equivalent PmTm12 cuboctahedra, and faces with sixteen TmPm4Tm8 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.49–3.64 Å. There are two shorter (3.52 Å) and two longer (3.59 Å) Tm–Pm bond lengths. In the third Tm site, Tm is bonded to eight Tm and four equivalent Pm atoms to form TmPm4Tm8 cuboctahedra that share corners with four equivalent PmTm12 cuboctahedra, corners with fourteen TmPm4Tm8 cuboctahedra, edges with six equivalent PmTm12 cuboctahedra, edges with twelve TmPm4Tm8 cuboctahedra, faces with four equivalent PmTm12 cuboctahedra, and faces with sixteen TmPm4Tm8 cuboctahedra. There are two shorter (3.52 Å) and two longer (3.59 Å) Tm–Pm bond lengths. Pm is bonded to twelve Tm atoms to form PmTm12 cuboctahedra that share corners with six equivalent PmTm12 cuboctahedra, corners with twelve equivalent TmPm4Tm8 cuboctahedra, edges with eighteen TmPm4Tm8 cuboctahedra, faces with eight equivalent PmTm12 cuboctahedra, and faces with twelve TmPm4Tm8 cuboctahedra.