Materials Data on Ba3Tm by Materials Project

Abstract

Ba3Tm is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Tm atoms to form BaBa8Tm4 cuboctahedra that share corners with twelve equivalent BaBa8Tm4 cuboctahedra, edges with eight equivalent TmBa12 cuboctahedra, edges with sixteen BaBa8Tm4 cuboctahedra, faces with four equivalent TmBa12 cuboctahedra, and faces with fourteen BaBa8Tm4 cuboctahedra. There are four shorter (4.13 Å) and four longer (4.19 Å) Ba–Ba bond lengths. All Ba–Tm bond lengths are 4.19 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Tm atoms to form distorted BaBa8Tm4 cuboctahedra that share corners with four equivalent BaBa8Tm4 cuboctahedra, corners with eight equivalent TmBa12 cuboctahedra, edges with twenty-four BaBa8Tm4 cuboctahedra, faces with six equivalent TmBa12 cuboctahedra, and faces with twelve BaBa8Tm4 cuboctahedra. All Ba–Tm bond lengths are 4.13 Å. Tm is bonded to twelve Ba atoms to form TmBa12 cuboctahedra that share corners with four equivalent TmBa12 cuboctahedra, corners with eight equivalent BaBa8Tm4 cuboctahedra, edges with eight equivalent TmBa12 cuboctahedra, edges with sixteen equivalent BaBa8Tm4 cuboctahedra, faces with four equivalent TmBa12 cuboctahedra, and faces with fourteen BaBa8Tm4 cuboctahedra.