Materials Data on NbFeSi by Materials Project

Abstract

NbFeSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb2+ is bonded to five equivalent Si4- atoms to form NbSi5 trigonal bipyramids that share corners with eight equivalent FeSi4 tetrahedra, corners with eight equivalent NbSi5 trigonal bipyramids, edges with six equivalent FeSi4 tetrahedra, and edges with six equivalent NbSi5 trigonal bipyramids. There are four shorter (2.64 Å) and one longer (2.66 Å) Nb–Si bond lengths. Fe2+ is bonded to four equivalent Si4- atoms to form FeSi4 tetrahedra that share corners with eight equivalent FeSi4 tetrahedra, corners with eight equivalent NbSi5 trigonal bipyramids, edges with two equivalent FeSi4 tetrahedra, and edges with six equivalent NbSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.32–2.41 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Nb2+ and four equivalent Fe2+ atoms.