DOI: 10.17188/1275226
title: Materials Data on TiPt3 by Materials Project

description: Pt3Ti is Uranium Silicide-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four 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 PtTi4Pt8 cuboctahedra, corners with nine TiPt12 cuboctahedra, edges with fifteen PtTi4Pt8 cuboctahedra, faces with seven TiPt12 cuboctahedra, and faces with nine PtTi4Pt8 cuboctahedra. There are a spread of Ti–Pt bond distances ranging from 2.73–2.86 Å. In the second Ti2+ site, Ti2+ is bonded to twelve Pt+0.67- atoms to form TiPt12 cuboctahedra that share corners with twelve TiPt12 cuboctahedra, edges with fifteen PtTi4Pt8 cuboctahedra, faces with six TiPt12 cuboctahedra, and faces with six PtTi4Pt8 cuboctahedra. There are three shorter (2.79 Å) and nine longer (2.80 Å) Ti–Pt bond lengths. In the third Ti2+ site, Ti2+ is bonded to twelve Pt+0.67- atoms to form TiPt12 cuboctahedra that share corners with twelve TiPt12 cuboctahedra, edges with twenty-one PtTi4Pt8 cuboctahedra, faces with six TiPt12 cuboctahedra, and faces with twelve PtTi4Pt8 cuboctahedra. There are three shorter (2.78 Å) and nine longer (2.80 Å) Ti–Pt bond lengths. In the fourth 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 six equivalent PtTi4Pt8 cuboctahedra, faces with six equivalent PtTi4Pt8 cuboctahedra, and faces with eight TiPt12 cuboctahedra. All Ti–Pt bond lengths are 2.80 Å. There are four 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 nine PtTi4Pt8 cuboctahedra, edges with eight TiPt12 cuboctahedra, edges with fourteen PtTi4Pt8 cuboctahedra, faces with four TiPt12 cuboctahedra, and faces with fourteen PtTi4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.78–2.80 Å. In the second Pt+0.67- site, Pt+0.67- is bonded in a distorted see-saw-like geometry to four Ti2+ and four Pt+0.67- atoms. All Pt–Pt bond lengths are 2.80 Å. In the third 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 two equivalent TiPt12 cuboctahedra, corners with thirteen PtTi4Pt8 cuboctahedra, edges with seven TiPt12 cuboctahedra, edges with ten PtTi4Pt8 cuboctahedra, faces with four TiPt12 cuboctahedra, and faces with ten PtTi4Pt8 cuboctahedra. There are two shorter (2.79 Å) and two longer (2.80 Å) Pt–Pt bond lengths. In the fourth 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 PtTi4Pt8 cuboctahedra, edges with four equivalent PtTi4Pt8 cuboctahedra, edges with six TiPt12 cuboctahedra, faces with four TiPt12 cuboctahedra, and faces with six PtTi4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.80 Å.