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DOE OSTI2020

Materials Data on SiPt3 by Materials Project

Pt3Si crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Pt3Si sheets oriented in the (0, 1, 0) direction. there are three inequivalent Pt+1.33+ sites. In the first Pt+1.33+ site, Pt+1.33+ is bonded in a distorted water-like geometry to two equivalent Si4- atoms. There are one shorter (2.37 Å) and one longer (2.54 Å) Pt–Si bond lengths. In the second Pt+1.33+ site, Pt+1.33+ is bonded in an L-shaped geometry to two equivalent Si4- atoms. Both Pt–Si bond lengths are 2.46 Å. In the third Pt+1.33+ site, Pt+1.33+ is bonded in a water-like geometry to two equivalent Si4- atoms. Both Pt–Si bond lengths are 2.45 Å. Si4- is bonded in a 6-coordinate geometry to six Pt+1.33+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SiPt3 by Materials Project

Pt3Si is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pt+1.33+ sites. In the first Pt+1.33+ site, Pt+1.33+ is bonded in a distorted T-shaped geometry to three equivalent Si4- atoms. There are a spread of Pt–Si bond distances ranging from 2.41–2.64 Å. In the second Pt+1.33+ site, Pt+1.33+ is bonded in a bent 120 degrees geometry to two equivalent Si4- atoms. There are one shorter (2.39 Å) and one longer (2.41 Å) Pt–Si bond lengths. Si4- is bonded in a 8-coordinate geometry to eight Pt+1.33+ atoms.

36 MATERIALS SCIENCE↗