Materials Data on Tm3V by Materials Project

Abstract

Tm3V is alpha bismuth trifluoride 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 in a 4-coordinate geometry to four equivalent Tm and four equivalent V atoms. All Tm–Tm bond lengths are 3.25 Å. All Tm–V bond lengths are 3.25 Å. In the second Tm site, Tm is bonded to eight equivalent Tm and four equivalent V atoms to form TmTm8V4 cuboctahedra that share corners with four equivalent TmTm8V4 cuboctahedra, corners with eight equivalent VTm12 cuboctahedra, edges with eight equivalent TmTm8V4 cuboctahedra, faces with four equivalent TmTm8V4 cuboctahedra, and faces with six equivalent VTm12 cuboctahedra. All Tm–V bond lengths are 3.57 Å. V is bonded to twelve Tm atoms to form distorted VTm12 cuboctahedra that share corners with four equivalent VTm12 cuboctahedra, corners with eight equivalent TmTm8V4 cuboctahedra, edges with eight equivalent VTm12 cuboctahedra, faces with four equivalent VTm12 cuboctahedra, and faces with six equivalent TmTm8V4 cuboctahedra.