Materials Data on Ga3B4Pt9 by Materials Project

Abstract

Pt9Ga3B4 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 5-coordinate geometry to three equivalent Ga2+ and two B3+ atoms. There are a spread of Pt–Ga bond distances ranging from 2.54–2.78 Å. There are one shorter (2.17 Å) and one longer (2.22 Å) Pt–B bond lengths. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to one Ga2+ and four equivalent B3+ atoms. The Pt–Ga bond length is 2.52 Å. There are two shorter (2.25 Å) and two longer (2.32 Å) Pt–B bond lengths. Ga2+ is bonded in a 9-coordinate geometry to seven Pt2- atoms. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to six Pt2- atoms to form a mixture of distorted edge and corner-sharing BPt6 pentagonal pyramids. In the second B3+ site, B3+ is bonded to six equivalent Pt2- atoms to form distorted corner-sharing BPt6 pentagonal pyramids.