TaWFe4 crystallizes in the trigonal P-3m1 space group. Ta(1) is bonded in a 16-coordinate geometry to three equivalent Ta(1), one W(1), three equivalent Fe(1), and nine equivalent Fe(3) atoms. W(1) is bonded in a 16-coordinate geometry to one Ta(1), three equivalent W(1), three equivalent Fe(2), 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)Ta3Fe6W3 cuboctahedra, edges with six equivalent Fe(1)Ta6Fe6 cuboctahedra, faces with two equivalent Fe(2)Fe6W6 cuboctahedra, and faces with eighteen equivalent Fe(3)Ta3Fe6W3 cuboctahedra. In the second Fe site, Fe(2) is bonded to six equivalent W(1) and six equivalent Fe(3) atoms to form FeFe6W6 cuboctahedra that share corners with twelve equivalent Fe(3)Ta3Fe6W3 cuboctahedra, edges with six equivalent Fe(2)Fe6W6 cuboctahedra, faces with two equivalent Fe(1)Ta6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Ta3Fe6W3 cuboctahedra. In the third Fe site, Fe(3) is bonded to three equivalent Ta(1), three equivalent W(1), one Fe(1), one Fe(2), and four equivalent Fe(3) atoms to form FeTa3Fe6W3 cuboctahedra that share corners with two equivalent Fe(2)Fe6W6 cuboctahedra, corners with two equivalent Fe(1)Ta6Fe6 cuboctahedra, corners with fourteen equivalent Fe(3)Ta3Fe6W3 cuboctahedra, edges with six equivalent Fe(3)Ta3Fe6W3 cuboctahedra, faces with three equivalent Fe(2)Fe6W6 cuboctahedra, faces with three equivalent Fe(1)Ta6Fe6 cuboctahedra, and faces with twelve equivalent Fe(3)Ta3Fe6W3 cuboctahedra.
TaWFe4 crystallizes in the trigonal P-3m1 space group. Ta(1) is bonded in a 16-coordinate geometry to three equivalent Ta(1), one W(1), three equivalent Fe(1), and nine equivalent Fe(3) atoms. All Ta(1)-Ta(1) bond lengths are 3.01 Å. The Ta(1)-W(1) bond length is 2.97 Å. All Ta(1)-Fe(1) bond lengths are 2.82 Å. There are six shorter (2.74 Å) and three longer (2.90 Å) Ta(1)-Fe(3) bond lengths. W(1) is bonded in a 16-coordinate geometry to one Ta(1), three equivalent W(1), three equivalent Fe(2), and nine equivalent Fe(3) atoms. All W(1)-W(1) bond lengths are 2.85 Å. All W(1)-Fe(2) bond lengths are 2.78 Å. There are three shorter (2.72 Å) and six longer (2.88 Å) W(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)Ta3Fe6W3 cuboctahedra, edges with six equivalent Fe(1)Ta6Fe6 cuboctahedra, faces with two equivalent Fe(2)Fe6W6 cuboctahedra, and faces with eighteen equivalent Fe(3)Ta3Fe6W3 cuboctahedra. All Fe(1)-Fe(3) bond lengths are 2.41 Å. In the second Fe site, Fe(2) is bonded to six equivalent W(1) and six equivalent Fe(3) atoms to form FeFe6W6 cuboctahedra that share corners with twelve equivalent Fe(3)Ta3Fe6W3 cuboctahedra, edges with six equivalent Fe(2)Fe6W6 cuboctahedra, faces with two equivalent Fe(1)Ta6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Ta3Fe6W3 cuboctahedra. All Fe(2)-Fe(3) bond lengths are 2.43 Å. In the third Fe site, Fe(3) is bonded to three equivalent Ta(1), three equivalent W(1), one Fe(1), one Fe(2), and four equivalent Fe(3) atoms to form FeTa3Fe6W3 cuboctahedra that share corners with two equivalent Fe(2)Fe6W6 cuboctahedra, corners with two equivalent Fe(1)Ta6Fe6 cuboctahedra, corners with fourteen equivalent Fe(3)Ta3Fe6W3 cuboctahedra, edges with six equivalent Fe(3)Ta3Fe6W3 cuboctahedra, faces with three equivalent Fe(2)Fe6W6 cuboctahedra, faces with three equivalent Fe(1)Ta6Fe6 cuboctahedra, and faces with twelve equivalent Fe(3)Ta3Fe6W3 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.43 Å) Fe(3)-Fe(3) bond lengths.