Materials Data on TmZr3 by Materials Project

Abstract

TmZr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to twelve Zr atoms to form TmZr12 cuboctahedra that share corners with six equivalent TmZr12 cuboctahedra, corners with twelve ZrTm4Zr8 cuboctahedra, edges with eighteen ZrTm4Zr8 cuboctahedra, faces with eight equivalent TmZr12 cuboctahedra, and faces with twelve ZrTm4Zr8 cuboctahedra. There are six shorter (3.26 Å) and six longer (3.32 Å) Tm–Zr bond lengths. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded to four equivalent Tm and eight Zr atoms to form ZrTm4Zr8 cuboctahedra that share corners with four equivalent TmZr12 cuboctahedra, corners with fourteen ZrTm4Zr8 cuboctahedra, edges with six equivalent TmZr12 cuboctahedra, edges with twelve ZrTm4Zr8 cuboctahedra, faces with four equivalent TmZr12 cuboctahedra, and faces with sixteen ZrTm4Zr8 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.20–3.40 Å. In the second Zr site, Zr is bonded to four equivalent Tm and eight Zr atoms to form ZrTm4Zr8 cuboctahedra that share corners with four equivalent TmZr12 cuboctahedra, corners with fourteen ZrTm4Zr8 cuboctahedra, edges with six equivalent TmZr12 cuboctahedra, edges with twelve ZrTm4Zr8 cuboctahedra, faces with four equivalent TmZr12 cuboctahedra, and faces with sixteen ZrTm4Zr8 cuboctahedra. Both Zr–Zr bond lengths are 3.20 Å. In the third Zr site, Zr is bonded to four equivalent Tm and eight Zr atoms to form ZrTm4Zr8 cuboctahedra that share corners with four equivalent TmZr12 cuboctahedra, corners with fourteen ZrTm4Zr8 cuboctahedra, edges with six equivalent TmZr12 cuboctahedra, edges with twelve ZrTm4Zr8 cuboctahedra, faces with four equivalent TmZr12 cuboctahedra, and faces with sixteen ZrTm4Zr8 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.20–3.40 Å.