Materials Data on TaPt3 by Materials Project

Abstract

TaPt3 is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ta is bonded to twelve Pt atoms to form TaPt12 cuboctahedra that share corners with two equivalent TaPt12 cuboctahedra, corners with eight equivalent PtTa4Pt8 cuboctahedra, edges with six equivalent TaPt12 cuboctahedra, edges with twelve equivalent PtTa4Pt8 cuboctahedra, faces with six equivalent TaPt12 cuboctahedra, and faces with eight equivalent PtTa4Pt8 cuboctahedra. There are a spread of Ta–Pt bond distances ranging from 2.79–2.86 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Ta and eight Pt atoms to form distorted PtTa4Pt8 cuboctahedra that share corners with four equivalent TaPt12 cuboctahedra, corners with ten equivalent PtTa4Pt8 cuboctahedra, edges with six equivalent TaPt12 cuboctahedra, edges with six equivalent PtTa4Pt8 cuboctahedra, faces with four equivalent TaPt12 cuboctahedra, and faces with twelve equivalent PtTa4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.80–2.87 Å. In the second Pt site, Pt is bonded in a distorted see-saw-like geometry to four equivalent Ta and eight equivalent Pt atoms.