Materials Data on NbFe2 by Materials Project

Abstract

Fe2Nb is Hexagonal Laves-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Fe atoms. There are a spread of Nb–Nb bond distances ranging from 2.88–2.94 Å. There are a spread of Nb–Fe bond distances ranging from 2.79–2.82 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Fe atoms. The Nb–Nb bond length is 2.93 Å. There are a spread of Nb–Fe bond distances ranging from 2.79–2.81 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six Nb and six Fe atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.41 Å. In the second Fe site, Fe is bonded to six Nb and six Fe atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to six Nb and six Fe atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra. In the fourth Fe site, Fe is bonded to six Nb and six Fe atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.44 Å. In the fifth Fe site, Fe is bonded to six Nb and six Fe atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra.