HfTiFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. Hf(1) is bonded in a 16-coordinate geometry to three equivalent Hf(1), one Ti(1), three equivalent Fe(1), and nine equivalent Fe(3) atoms. Ti(1) is bonded in a 16-coordinate geometry to one Hf(1), three equivalent Ti(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 Hf(1) and six equivalent Fe(3) atoms to form FeHf6Fe6 cuboctahedra that share corners with twelve equivalent Fe(3)Hf3Ti3Fe6 cuboctahedra, edges with six equivalent Fe(1)Hf6Fe6 cuboctahedra, faces with two equivalent Fe(2)Ti6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Hf3Ti3Fe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to six equivalent Ti(1) and six equivalent Fe(3) atoms to form FeTi6Fe6 cuboctahedra that share corners with twelve equivalent Fe(3)Hf3Ti3Fe6 cuboctahedra, edges with six equivalent Fe(2)Ti6Fe6 cuboctahedra, faces with two equivalent Fe(1)Hf6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Hf3Ti3Fe6 cuboctahedra. In the third Fe site, Fe(3) is bonded to three equivalent Hf(1), three equivalent Ti(1), one Fe(1), one Fe(2), and four equivalent Fe(3) atoms to form FeHf3Ti3Fe6 cuboctahedra that share corners with two equivalent Fe(1)Hf6Fe6 cuboctahedra, corners with two equivalent Fe(2)Ti6Fe6 cuboctahedra, corners with fourteen equivalent Fe(3)Hf3Ti3Fe6 cuboctahedra, edges with six equivalent Fe(3)Hf3Ti3Fe6 cuboctahedra, faces with three equivalent Fe(1)Hf6Fe6 cuboctahedra, faces with three equivalent Fe(2)Ti6Fe6 cuboctahedra, and faces with twelve equivalent Fe(3)Hf3Ti3Fe6 cuboctahedra.
HfTiFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. Hf(1) is bonded in a 16-coordinate geometry to three equivalent Hf(1), one Ti(1), three equivalent Fe(1), and nine equivalent Fe(3) atoms. All Hf(1)-Hf(1) bond lengths are 3.02 Å. The Hf(1)-Ti(1) bond length is 2.97 Å. All Hf(1)-Fe(1) bond lengths are 2.87 Å. There are six shorter (2.85 Å) and three longer (2.91 Å) Hf(1)-Fe(3) bond lengths. Ti(1) is bonded in a 16-coordinate geometry to one Hf(1), three equivalent Ti(1), three equivalent Fe(2), and nine equivalent Fe(3) atoms. All Ti(1)-Ti(1) bond lengths are 2.95 Å. All Ti(1)-Fe(2) bond lengths are 2.85 Å. There are three shorter (2.75 Å) and six longer (2.86 Å) Ti(1)-Fe(3) bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Hf(1) and six equivalent Fe(3) atoms to form FeHf6Fe6 cuboctahedra that share corners with twelve equivalent Fe(3)Hf3Ti3Fe6 cuboctahedra, edges with six equivalent Fe(1)Hf6Fe6 cuboctahedra, faces with two equivalent Fe(2)Ti6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Hf3Ti3Fe6 cuboctahedra. All Fe(1)-Fe(3) bond lengths are 2.47 Å. In the second Fe site, Fe(2) is bonded to six equivalent Ti(1) and six equivalent Fe(3) atoms to form FeTi6Fe6 cuboctahedra that share corners with twelve equivalent Fe(3)Hf3Ti3Fe6 cuboctahedra, edges with six equivalent Fe(2)Ti6Fe6 cuboctahedra, faces with two equivalent Fe(1)Hf6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Hf3Ti3Fe6 cuboctahedra. All Fe(2)-Fe(3) bond lengths are 2.41 Å. In the third Fe site, Fe(3) is bonded to three equivalent Hf(1), three equivalent Ti(1), one Fe(1), one Fe(2), and four equivalent Fe(3) atoms to form FeHf3Ti3Fe6 cuboctahedra that share corners with two equivalent Fe(1)Hf6Fe6 cuboctahedra, corners with two equivalent Fe(2)Ti6Fe6 cuboctahedra, corners with fourteen equivalent Fe(3)Hf3Ti3Fe6 cuboctahedra, edges with six equivalent Fe(3)Hf3Ti3Fe6 cuboctahedra, faces with three equivalent Fe(1)Hf6Fe6 cuboctahedra, faces with three equivalent Fe(2)Ti6Fe6 cuboctahedra, and faces with twelve equivalent Fe(3)Hf3Ti3Fe6 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.48 Å) Fe(3)-Fe(3) bond lengths.