Materials Data on BaSi12Pt5 by Materials Project

Abstract

BaPt5Si12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four Pt2- atoms. All Ba–Pt bond lengths are 3.48 Å. There are six inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and six Si+0.67+ atoms. There are a spread of Pt–Si bond distances ranging from 2.46–2.48 Å. In the second Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Si+0.67+ atoms. There are four shorter (2.55 Å) and four longer (2.56 Å) Pt–Si bond lengths. In the third Pt2- site, Pt2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and six Si+0.67+ atoms. There are a spread of Pt–Si bond distances ranging from 2.46–2.48 Å. In the fourth Pt2- site, Pt2- is bonded in a 8-coordinate geometry to eight Si+0.67+ atoms. There are a spread of Pt–Si bond distances ranging from 2.46–2.75 Å. In the fifth Pt2- site, Pt2- is bonded in a 6-coordinate geometry to eight Si+0.67+ atoms. There are a spread of Pt–Si bond distances ranging from 2.43–2.89 Å. In the sixth Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Si+0.67+ atoms. All Pt–Si bond lengths are 2.54 Å. There are six inequivalent Si+0.67+ sites. In the first Si+0.67+ site, Si+0.67+ is bonded to four Pt2- atoms to form a mixture of edge and corner-sharing SiPt4 tetrahedra. In the second Si+0.67+ site, Si+0.67+ is bonded in a bent 120 degrees geometry to two Pt2- atoms. In the third Si+0.67+ site, Si+0.67+ is bonded in a bent 120 degrees geometry to two Pt2- atoms. In the fourth Si+0.67+ site, Si+0.67+ is bonded in a distorted trigonal non-coplanar geometry to three Pt2- atoms. In the fifth Si+0.67+ site, Si+0.67+ is bonded in a distorted trigonal non-coplanar geometry to three Pt2- atoms. In the sixth Si+0.67+ site, Si+0.67+ is bonded to four Pt2- atoms to form a mixture of edge and corner-sharing SiPt4 tetrahedra.