Materials Data on Si5Pt6 by Materials Project

Abstract

Pt6Si5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 6-coordinate geometry to six Si+2.40+ atoms. There are a spread of Pt–Si bond distances ranging from 2.49–2.67 Å. In the second Pt2- site, Pt2- is bonded in a distorted rectangular see-saw-like geometry to four Si+2.40+ atoms. There are two shorter (2.43 Å) and two longer (2.48 Å) Pt–Si bond lengths. In the third Pt2- site, Pt2- is bonded to five Si+2.40+ atoms to form distorted edge-sharing PtSi5 square pyramids. There are a spread of Pt–Si bond distances ranging from 2.44–2.56 Å. In the fourth Pt2- site, Pt2- is bonded in a 6-coordinate geometry to six Si+2.40+ atoms. There are a spread of Pt–Si bond distances ranging from 2.51–2.58 Å. In the fifth Pt2- site, Pt2- is bonded in a 5-coordinate geometry to five Si+2.40+ atoms. There are a spread of Pt–Si bond distances ranging from 2.35–2.70 Å. In the sixth Pt2- site, Pt2- is bonded in a 4-coordinate geometry to five Si+2.40+ atoms. There are a spread of Pt–Si bond distances ranging from 2.36–2.90 Å. There are five inequivalent Si+2.40+ sites. In the first Si+2.40+ site, Si+2.40+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. In the second Si+2.40+ site, Si+2.40+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the third Si+2.40+ site, Si+2.40+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the fourth Si+2.40+ site, Si+2.40+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the fifth Si+2.40+ site, Si+2.40+ is bonded in a 7-coordinate geometry to seven Pt2- atoms.