Materials Data on NbPt3 by Materials Project

Abstract

Pt3Nb is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Nb2+ is bonded to twelve Pt+0.67- atoms to form NbPt12 cuboctahedra that share corners with two equivalent NbPt12 cuboctahedra, corners with eight equivalent PtNb4Pt8 cuboctahedra, edges with six equivalent NbPt12 cuboctahedra, edges with twelve equivalent PtNb4Pt8 cuboctahedra, faces with six equivalent NbPt12 cuboctahedra, and faces with eight equivalent PtNb4Pt8 cuboctahedra. There are a spread of Nb–Pt bond distances ranging from 2.79–2.88 Å. There are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded to four equivalent Nb2+ and eight Pt+0.67- atoms to form distorted PtNb4Pt8 cuboctahedra that share corners with four equivalent NbPt12 cuboctahedra, corners with ten equivalent PtNb4Pt8 cuboctahedra, edges with six equivalent NbPt12 cuboctahedra, edges with six equivalent PtNb4Pt8 cuboctahedra, faces with four equivalent NbPt12 cuboctahedra, and faces with twelve equivalent PtNb4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.80–2.87 Å. In the second Pt+0.67- site, Pt+0.67- is bonded in a distorted see-saw-like geometry to four equivalent Nb2+ and eight equivalent Pt+0.67- atoms.