Materials Data on Si3P2Pt by Materials Project

Abstract

PtSi3P2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in a rectangular see-saw-like geometry to four Si4- atoms. There are a spread of Pt–Si bond distances ranging from 2.40–2.47 Å. In the second Pt2+ site, Pt2+ is bonded in a rectangular see-saw-like geometry to four Si4- atoms. There are a spread of Pt–Si bond distances ranging from 2.38–2.47 Å. There are six inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to one Pt2+ and three P5+ atoms to form corner-sharing SiP3Pt tetrahedra. There are one shorter (2.27 Å) and two longer (2.30 Å) Si–P bond lengths. In the second Si4- site, Si4- is bonded to two Pt2+, one Si4-, and one P5+ atom to form distorted SiSiPPt2 tetrahedra that share corners with four SiP3Pt tetrahedra and an edgeedge with one SiSi2Pt2 tetrahedra. The Si–Si bond length is 2.37 Å. The Si–P bond length is 2.32 Å. In the third Si4- site, Si4- is bonded to two Pt2+ and two Si4- atoms to form distorted SiSi2Pt2 tetrahedra that share corners with three SiP3Pt tetrahedra and an edgeedge with one SiSiPPt2 tetrahedra. The Si–Si bond length is 2.36 Å. In the fourth Si4- site, Si4- is bonded in a 4-coordinate geometry to one Pt2+, one Si4-, and two P5+ atoms. There are one shorter (2.30 Å) and one longer (2.34 Å) Si–P bond lengths. In the fifth Si4- site, Si4- is bonded to one Pt2+ and three P5+ atoms to form corner-sharing SiP3Pt tetrahedra. There are a spread of Si–P bond distances ranging from 2.26–2.30 Å. In the sixth Si4- site, Si4- is bonded to one Pt2+ and three P5+ atoms to form corner-sharing SiP3Pt tetrahedra. There are two shorter (2.25 Å) and one longer (2.28 Å) Si–P bond lengths. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the second P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three Si4- atoms. In the third P5+ site, P5+ is bonded in a distorted T-shaped geometry to three Si4- atoms. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms.