Materials Data on ZrFeSi by Materials Project

Abstract

ZrFeSi 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 FeSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with six equivalent FeSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.78–2.86 Å. Fe2+ is bonded to four equivalent Si4- atoms to form FeSi4 tetrahedra that share corners with eight equivalent FeSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with two equivalent FeSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.35–2.48 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Zr2+ and four equivalent Fe2+ atoms.