Materials Data on TaPt3 by Materials Project

Abstract

TaPt3 is beta Cu3Ti-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Pt atoms to form TaPt12 cuboctahedra that share corners with three TaPt12 cuboctahedra, corners with six PtTa4Pt cuboctahedra, edges with six equivalent PtTa4Pt8 cuboctahedra, edges with seven TaPt12 cuboctahedra, faces with two equivalent PtTa4Pt8 cuboctahedra, and faces with five TaPt12 cuboctahedra. There are a spread of Ta–Pt bond distances ranging from 2.77–2.87 Å. In the second Ta site, Ta is bonded to twelve Pt atoms to form TaPt12 cuboctahedra that share corners with three TaPt12 cuboctahedra, corners with six equivalent PtTa4Pt cuboctahedra, edges with seven TaPt12 cuboctahedra, edges with eight equivalent PtTa4Pt8 cuboctahedra, faces with five TaPt12 cuboctahedra, and faces with six equivalent PtTa4Pt8 cuboctahedra. There are a spread of Ta–Pt bond distances ranging from 2.76–2.86 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a distorted see-saw-like geometry to four Ta and two equivalent Pt atoms. Both Pt–Pt bond lengths are 2.87 Å. In the second Pt site, Pt is bonded in a distorted square co-planar geometry to four Ta and six equivalent Pt atoms. There are a spread of Pt–Pt bond distances ranging from 2.82–2.85 Å. In the third Pt site, Pt is bonded to four Ta and one Pt atom to form distorted PtTa4Pt cuboctahedra that share corners with four TaPt12 cuboctahedra, corners with fifteen PtTa4Pt cuboctahedra, and edges with eight PtTa4Pt cuboctahedra. The Pt–Pt bond length is 2.82 Å. In the fourth Pt site, Pt is bonded to four Ta and eight Pt atoms to form distorted PtTa4Pt8 cuboctahedra that share corners with two equivalent TaPt12 cuboctahedra, corners with thirteen PtTa4Pt cuboctahedra, edges with seven TaPt12 cuboctahedra, edges with eight PtTa4Pt cuboctahedra, faces with four TaPt12 cuboctahedra, and faces with six equivalent PtTa4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.79–2.82 Å.