TaFeB crystallizes in the hexagonal P-62m space group. Ta(1) is bonded in a 11-coordinate geometry to six equivalent Fe(1), one B(2), and four equivalent B(1) atoms. Fe(1) is bonded in a 4-coordinate geometry to six equivalent Ta(1), two equivalent B(1), and two equivalent B(2) atoms. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 9-coordinate geometry to three equivalent Ta(1) and six equivalent Fe(1) atoms. In the second B site, B(1) is bonded in a 9-coordinate geometry to six equivalent Ta(1) and three equivalent Fe(1) atoms.
TaFeB crystallizes in the hexagonal P-62m space group. Ta(1) is bonded in a 11-coordinate geometry to six equivalent Fe(1), one B(2), and four equivalent B(1) atoms. There are two shorter (2.61 Å) and four longer (2.65 Å) Ta(1)-Fe(1) bond lengths. The Ta(1)-B(2) bond length is 2.45 Å. All Ta(1)-B(1) bond lengths are 2.40 Å. Fe(1) is bonded in a 4-coordinate geometry to six equivalent Ta(1), two equivalent B(1), and two equivalent B(2) atoms. Both Fe(1)-B(1) bond lengths are 2.32 Å. Both Fe(1)-B(2) bond lengths are 2.14 Å. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 9-coordinate geometry to three equivalent Ta(1) and six equivalent Fe(1) atoms. In the second B site, B(1) is bonded in a 9-coordinate geometry to six equivalent Ta(1) and three equivalent Fe(1) atoms.