Materials Data on VFeSb by Materials Project

Abstract

FeVSb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V is bonded to six equivalent Fe and five equivalent Sb atoms to form distorted VFe6Sb5 trigonal bipyramids that share corners with eight equivalent VFe6Sb5 trigonal bipyramids, corners with twelve equivalent SbV5Fe6 trigonal bipyramids, edges with three equivalent SbV5Fe6 trigonal bipyramids, faces with five equivalent SbV5Fe6 trigonal bipyramids, and faces with twelve equivalent VFe6Sb5 trigonal bipyramids. All V–Fe bond lengths are 2.95 Å. There are three shorter (2.63 Å) and two longer (2.69 Å) V–Sb bond lengths. Fe is bonded in a 12-coordinate geometry to six equivalent V, two equivalent Fe, and six equivalent Sb atoms. Both Fe–Fe bond lengths are 2.69 Å. All Fe–Sb bond lengths are 2.95 Å. Sb is bonded to five equivalent V and six equivalent Fe atoms to form distorted SbV5Fe6 trigonal bipyramids that share corners with eight equivalent SbV5Fe6 trigonal bipyramids, corners with twelve equivalent VFe6Sb5 trigonal bipyramids, edges with three equivalent VFe6Sb5 trigonal bipyramids, faces with five equivalent VFe6Sb5 trigonal bipyramids, and faces with twelve equivalent SbV5Fe6 trigonal bipyramids.