Materials Data on KSiTc2 by Materials Project

Abstract

KTc2Si is Fluorite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to four equivalent Tc+1.50+ and four equivalent Si4- atoms. All K–Tc bond lengths are 2.79 Å. All K–Si bond lengths are 2.79 Å. There are two inequivalent Tc+1.50+ sites. In the first Tc+1.50+ site, Tc+1.50+ is bonded to four equivalent Si4- atoms to form corner-sharing TcSi4 tetrahedra. All Tc–Si bond lengths are 2.79 Å. In the second Tc+1.50+ site, Tc+1.50+ is bonded to four equivalent K1+ atoms to form TcK4 tetrahedra that share corners with four equivalent SiK4Tc4 tetrahedra, corners with twelve equivalent TcK4 tetrahedra, and edges with six equivalent SiK4Tc4 tetrahedra. Si4- is bonded to four equivalent K1+ and four equivalent Tc+1.50+ atoms to form distorted SiK4Tc4 tetrahedra that share corners with four equivalent TcK4 tetrahedra, edges with six equivalent TcK4 tetrahedra, and edges with twelve equivalent SiK4Tc4 tetrahedra.