Materials Data on Nb2Pt by Materials Project

Abstract

Nb2Pt is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to nine Nb and six Pt atoms. There are a spread of Nb–Nb bond distances ranging from 2.78–3.30 Å. There are two shorter (2.99 Å) and four longer (3.06 Å) Nb–Pt bond lengths. In the second Nb site, Nb is bonded in a 4-coordinate geometry to one Nb and four equivalent Pt atoms. There are a spread of Nb–Pt bond distances ranging from 2.79–2.84 Å. In the third Nb site, Nb is bonded in a 7-coordinate geometry to five Nb and five Pt atoms. There are one shorter (2.57 Å) and one longer (2.62 Å) Nb–Nb bond lengths. There are a spread of Nb–Pt bond distances ranging from 2.88–2.93 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to eight Nb and four equivalent Pt atoms to form PtNb8Pt4 cuboctahedra that share corners with sixteen equivalent PtNb10Pt2 cuboctahedra, edges with two equivalent PtNb8Pt4 cuboctahedra, and faces with four equivalent PtNb10Pt2 cuboctahedra. All Pt–Pt bond lengths are 2.72 Å. In the second Pt site, Pt is bonded to ten Nb and two Pt atoms to form distorted PtNb10Pt2 cuboctahedra that share corners with eleven PtNb8Pt4 cuboctahedra, edges with three equivalent PtNb10Pt2 cuboctahedra, and faces with seven PtNb8Pt4 cuboctahedra. The Pt–Pt bond length is 2.77 Å.