Materials Data on Cu3B5Pt9 by Materials Project

Abstract

Pt9Cu3B5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 7-coordinate geometry to four equivalent Cu1+ and three B3+ atoms. There are two shorter (2.69 Å) and two longer (2.83 Å) Pt–Cu bond lengths. There are one shorter (2.21 Å) and two longer (2.23 Å) Pt–B bond lengths. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to one Cu1+ and four equivalent B3+ atoms. The Pt–Cu bond length is 2.56 Å. All Pt–B bond lengths are 2.24 Å. Cu1+ is bonded in a 9-coordinate geometry to nine 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 corner and edge-sharing BPt6 pentagonal pyramids. In the second B3+ site, B3+ is bonded to six equivalent Pt2- atoms to form a mixture of distorted corner and face-sharing BPt6 pentagonal pyramids.