Materials Data on TiPt3 by Materials Project

Abstract

Pt3Ti is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to twelve Pt+0.67- atoms to form TiPt12 cuboctahedra that share corners with six equivalent TiPt12 cuboctahedra, corners with twelve equivalent PtTi4Pt8 cuboctahedra, edges with eighteen PtTi4Pt8 cuboctahedra, faces with eight TiPt12 cuboctahedra, and faces with twelve PtTi4Pt8 cuboctahedra. There are six shorter (2.79 Å) and six longer (2.80 Å) Ti–Pt bond lengths. In the second Ti2+ site, Ti2+ is bonded to twelve Pt+0.67- atoms to form TiPt12 cuboctahedra that share corners with twelve equivalent TiPt12 cuboctahedra, edges with twenty-four PtTi4Pt8 cuboctahedra, faces with six equivalent TiPt12 cuboctahedra, and faces with twelve PtTi4Pt8 cuboctahedra. There are six shorter (2.79 Å) and six longer (2.80 Å) Ti–Pt bond lengths. There are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded to four Ti2+ and eight Pt+0.67- atoms to form distorted PtTi4Pt8 cuboctahedra that share corners with twelve equivalent PtTi4Pt8 cuboctahedra, edges with eight TiPt12 cuboctahedra, edges with sixteen PtTi4Pt8 cuboctahedra, faces with four TiPt12 cuboctahedra, and faces with fourteen PtTi4Pt8 cuboctahedra. There are six shorter (2.79 Å) and two longer (2.80 Å) Pt–Pt bond lengths. In the second Pt+0.67- site, Pt+0.67- is bonded to four Ti2+ and eight Pt+0.67- atoms to form distorted PtTi4Pt8 cuboctahedra that share corners with four equivalent TiPt12 cuboctahedra, corners with fourteen equivalent PtTi4Pt8 cuboctahedra, edges with six TiPt12 cuboctahedra, edges with twelve PtTi4Pt8 cuboctahedra, faces with four TiPt12 cuboctahedra, and faces with sixteen PtTi4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.80 Å.