ZrTaFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. Zr(1) is bonded in a 16-coordinate geometry to three equivalent Zr(1), one Ta(1), three equivalent Fe(2), and nine equivalent Fe(3) atoms. Ta(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Ta(1), three equivalent Fe(1), and nine equivalent Fe(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Ta(1) and six equivalent Fe(3) atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve equivalent Fe(3)Zr3Ta3Fe6 cuboctahedra, edges with six equivalent Fe(1)Ta6Fe6 cuboctahedra, faces with two equivalent Fe(2)Zr6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Zr3Ta3Fe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to six equivalent Zr(1) and six equivalent Fe(3) atoms to form FeZr6Fe6 cuboctahedra that share corners with twelve equivalent Fe(3)Zr3Ta3Fe6 cuboctahedra, edges with six equivalent Fe(2)Zr6Fe6 cuboctahedra, faces with two equivalent Fe(1)Ta6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Zr3Ta3Fe6 cuboctahedra. In the third Fe site, Fe(3) is bonded to three equivalent Zr(1), three equivalent Ta(1), one Fe(1), one Fe(2), and four equivalent Fe(3) atoms to form FeZr3Ta3Fe6 cuboctahedra that share corners with two equivalent Fe(1)Ta6Fe6 cuboctahedra, corners with two equivalent Fe(2)Zr6Fe6 cuboctahedra, corners with fourteen equivalent Fe(3)Zr3Ta3Fe6 cuboctahedra, edges with six equivalent Fe(3)Zr3Ta3Fe6 cuboctahedra, faces with three equivalent Fe(1)Ta6Fe6 cuboctahedra, faces with three equivalent Fe(2)Zr6Fe6 cuboctahedra, and faces with twelve equivalent Fe(3)Zr3Ta3Fe6 cuboctahedra.
ZrTaFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. Zr(1) is bonded in a 16-coordinate geometry to three equivalent Zr(1), one Ta(1), three equivalent Fe(2), and nine equivalent Fe(3) atoms. All Zr(1)-Zr(1) bond lengths are 3.03 Å. The Zr(1)-Ta(1) bond length is 3.01 Å. All Zr(1)-Fe(2) bond lengths are 2.89 Å. There are six shorter (2.89 Å) and three longer (2.94 Å) Zr(1)-Fe(3) bond lengths. Ta(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Ta(1), three equivalent Fe(1), and nine equivalent Fe(3) atoms. All Ta(1)-Ta(1) bond lengths are 2.98 Å. All Ta(1)-Fe(1) bond lengths are 2.87 Å. There are three shorter (2.78 Å) and six longer (2.87 Å) Ta(1)-Fe(3) bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Ta(1) and six equivalent Fe(3) atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve equivalent Fe(3)Zr3Ta3Fe6 cuboctahedra, edges with six equivalent Fe(1)Ta6Fe6 cuboctahedra, faces with two equivalent Fe(2)Zr6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Zr3Ta3Fe6 cuboctahedra. All Fe(1)-Fe(3) bond lengths are 2.41 Å. In the second Fe site, Fe(2) is bonded to six equivalent Zr(1) and six equivalent Fe(3) atoms to form FeZr6Fe6 cuboctahedra that share corners with twelve equivalent Fe(3)Zr3Ta3Fe6 cuboctahedra, edges with six equivalent Fe(2)Zr6Fe6 cuboctahedra, faces with two equivalent Fe(1)Ta6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Zr3Ta3Fe6 cuboctahedra. All Fe(2)-Fe(3) bond lengths are 2.50 Å. In the third Fe site, Fe(3) is bonded to three equivalent Zr(1), three equivalent Ta(1), one Fe(1), one Fe(2), and four equivalent Fe(3) atoms to form FeZr3Ta3Fe6 cuboctahedra that share corners with two equivalent Fe(1)Ta6Fe6 cuboctahedra, corners with two equivalent Fe(2)Zr6Fe6 cuboctahedra, corners with fourteen equivalent Fe(3)Zr3Ta3Fe6 cuboctahedra, edges with six equivalent Fe(3)Zr3Ta3Fe6 cuboctahedra, faces with three equivalent Fe(1)Ta6Fe6 cuboctahedra, faces with three equivalent Fe(2)Zr6Fe6 cuboctahedra, and faces with twelve equivalent Fe(3)Zr3Ta3Fe6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.48 Å) Fe(3)-Fe(3) bond lengths.