Materials Data on ZrCoSi by Materials Project

Abstract

ZrCoSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr2+ is bonded to five equivalent Si4- atoms to form distorted ZrSi5 trigonal bipyramids that share corners with eight equivalent CoSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with six equivalent CoSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.77–2.79 Å. Co2+ is bonded to four equivalent Si4- atoms to form CoSi4 tetrahedra that share corners with eight equivalent CoSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are three shorter (2.35 Å) and one longer (2.50 Å) Co–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to five equivalent Zr2+ and four equivalent Co2+ atoms.