Materials Data on Nb5Si3 by Materials Project

Abstract

Nb5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nb+2.40+ sites. In the first Nb+2.40+ site, Nb+2.40+ is bonded to six Si4- atoms to form distorted NbSi6 pentagonal pyramids that share corners with fifteen equivalent NbSi6 pentagonal pyramids, corners with four equivalent NbSi4 tetrahedra, edges with three equivalent NbSi6 pentagonal pyramids, edges with two equivalent NbSi4 tetrahedra, and faces with seven equivalent NbSi6 pentagonal pyramids. There are a spread of Nb–Si bond distances ranging from 2.66–2.95 Å. In the second Nb+2.40+ site, Nb+2.40+ is bonded to four equivalent Si4- atoms to form NbSi4 tetrahedra that share corners with sixteen equivalent NbSi6 pentagonal pyramids, edges with eight equivalent NbSi6 pentagonal pyramids, and edges with two equivalent NbSi4 tetrahedra. All Nb–Si bond lengths are 2.67 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to ten Nb+2.40+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to eight equivalent Nb+2.40+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.56 Å.