Materials Data on TaFeB by Materials Project

Abstract

TaFeB crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ta is bonded in a 11-coordinate geometry to six equivalent Fe and five B atoms. There are two shorter (2.63 Å) and four longer (2.67 Å) Ta–Fe bond lengths. There are four shorter (2.41 Å) and one longer (2.46 Å) Ta–B bond lengths. Fe is bonded in a 12-coordinate geometry to six equivalent Ta, two equivalent Fe, and four B atoms. Both Fe–Fe bond lengths are 2.48 Å. There are two shorter (2.15 Å) and two longer (2.32 Å) Fe–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three equivalent Ta and six equivalent Fe atoms. In the second B site, B is bonded in a 9-coordinate geometry to six equivalent Ta and three equivalent Fe atoms.