Materials Data on In2AsPt8 by Materials Project

Abstract

Pt8In2As crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Pt+0.38- sites. In the first Pt+0.38- site, Pt+0.38- is bonded to eight Pt+0.38- and four equivalent In3+ atoms to form distorted PtIn4Pt8 cuboctahedra that share corners with four equivalent PtIn4Pt8 cuboctahedra, edges with eight equivalent PtIn4Pt8 cuboctahedra, edges with eight equivalent InPt12 cuboctahedra, faces with four equivalent InPt12 cuboctahedra, and faces with twelve PtIn4Pt8 cuboctahedra. There are four shorter (2.86 Å) and four longer (2.87 Å) Pt–Pt bond lengths. All Pt–In bond lengths are 2.86 Å. In the second Pt+0.38- site, Pt+0.38- is bonded in a 4-coordinate geometry to two equivalent Pt+0.38-, two equivalent In3+, and two equivalent As3- atoms. Both Pt–Pt bond lengths are 2.88 Å. Both Pt–In bond lengths are 2.89 Å. Both Pt–As bond lengths are 2.55 Å. In the third Pt+0.38- site, Pt+0.38- is bonded to eight Pt+0.38- and four equivalent In3+ atoms to form distorted PtIn4Pt8 cuboctahedra that share corners with eight equivalent PtIn4Pt8 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with eight equivalent PtIn4Pt8 cuboctahedra, faces with four equivalent InPt12 cuboctahedra, and faces with nine PtIn4Pt8 cuboctahedra. All Pt–In bond lengths are 2.86 Å. In3+ is bonded to twelve Pt+0.38- atoms to form InPt12 cuboctahedra that share corners with eight equivalent InPt12 cuboctahedra, edges with twelve PtIn4Pt8 cuboctahedra, faces with five equivalent InPt12 cuboctahedra, and faces with eight PtIn4Pt8 cuboctahedra. As3- is bonded in a body-centered cubic geometry to eight equivalent Pt+0.38- atoms.