Materials Data on Ce2Si4Pt7 by Materials Project

Abstract

Ce2Pt7Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to eleven Pt2- atoms. There are a spread of Ce–Pt bond distances ranging from 3.09–3.71 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to eleven Pt2- atoms. There are a spread of Ce–Pt bond distances ranging from 3.12–3.65 Å. There are seven inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 2-coordinate geometry to three equivalent Ce3+ and four Si2+ atoms. There are a spread of Pt–Si bond distances ranging from 2.37–2.79 Å. In the second Pt2- site, Pt2- is bonded to four Ce3+ and four Si2+ atoms to form a mixture of distorted face and edge-sharing PtCe4Si4 tetrahedra. There are a spread of Pt–Si bond distances ranging from 2.47–2.54 Å. In the third Pt2- site, Pt2- is bonded in a 2-coordinate geometry to four Ce3+ and four Si2+ atoms. There are a spread of Pt–Si bond distances ranging from 2.39–2.86 Å. In the fourth Pt2- site, Pt2- is bonded in a 6-coordinate geometry to three Ce3+ and four Si2+ atoms. There are a spread of Pt–Si bond distances ranging from 2.38–2.57 Å. In the fifth Pt2- site, Pt2- is bonded in a 3-coordinate geometry to three Ce3+ and three Si2+ atoms. There are one shorter (2.35 Å) and two longer (2.49 Å) Pt–Si bond lengths. In the sixth Pt2- site, Pt2- is bonded in a 3-coordinate geometry to three equivalent Ce3+ and three Si2+ atoms. All Pt–Si bond lengths are 2.48 Å. In the seventh Pt2- site, Pt2- is bonded in a 3-coordinate geometry to two Ce3+ and three Si2+ atoms. There are one shorter (2.37 Å) and two longer (2.60 Å) Pt–Si bond lengths. There are four inequivalent Si2+ sites. In the first Si2+ site, Si2+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the second Si2+ site, Si2+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. In the third Si2+ site, Si2+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. In the fourth Si2+ site, Si2+ is bonded in a 5-coordinate geometry to five Pt2- atoms.