TiNbFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. Ti(1) is bonded in a 16-coordinate geometry to three equivalent Ti(1), one Nb(1), three equivalent Fe(2), and nine equivalent Fe(3) atoms. Nb(1) is bonded in a 16-coordinate geometry to one Ti(1), three equivalent Nb(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 Nb(1) and six equivalent Fe(3) atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve equivalent Fe(3)Ti3Nb3Fe6 cuboctahedra, edges with six equivalent Fe(1)Nb6Fe6 cuboctahedra, faces with two equivalent Fe(2)Ti6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Ti3Nb3Fe6 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)Ti3Nb3Fe6 cuboctahedra, edges with six equivalent Fe(2)Ti6Fe6 cuboctahedra, faces with two equivalent Fe(1)Nb6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Ti3Nb3Fe6 cuboctahedra. In the third Fe site, Fe(3) is bonded to three equivalent Ti(1), three equivalent Nb(1), one Fe(1), one Fe(2), and four equivalent Fe(3) atoms to form FeTi3Nb3Fe6 cuboctahedra that share corners with two equivalent Fe(1)Nb6Fe6 cuboctahedra, corners with two equivalent Fe(2)Ti6Fe6 cuboctahedra, corners with fourteen equivalent Fe(3)Ti3Nb3Fe6 cuboctahedra, edges with six equivalent Fe(3)Ti3Nb3Fe6 cuboctahedra, faces with three equivalent Fe(1)Nb6Fe6 cuboctahedra, faces with three equivalent Fe(2)Ti6Fe6 cuboctahedra, and faces with twelve equivalent Fe(3)Ti3Nb3Fe6 cuboctahedra.
TiNbFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. Ti(1) is bonded in a 16-coordinate geometry to three equivalent Ti(1), one Nb(1), three equivalent Fe(2), and nine equivalent Fe(3) atoms. All Ti(1)-Ti(1) bond lengths are 2.90 Å. The Ti(1)-Nb(1) bond length is 2.89 Å. All Ti(1)-Fe(2) bond lengths are 2.78 Å. There are three shorter (2.76 Å) and six longer (2.78 Å) Ti(1)-Fe(3) bond lengths. Nb(1) is bonded in a 16-coordinate geometry to one Ti(1), three equivalent Nb(1), three equivalent Fe(1), and nine equivalent Fe(3) atoms. All Nb(1)-Nb(1) bond lengths are 2.95 Å. All Nb(1)-Fe(1) bond lengths are 2.79 Å. There are six shorter (2.76 Å) and three longer (2.87 Å) Nb(1)-Fe(3) bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Nb(1) and six equivalent Fe(3) atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve equivalent Fe(3)Ti3Nb3Fe6 cuboctahedra, edges with six equivalent Fe(1)Nb6Fe6 cuboctahedra, faces with two equivalent Fe(2)Ti6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Ti3Nb3Fe6 cuboctahedra. All Fe(1)-Fe(3) bond lengths are 2.43 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)Ti3Nb3Fe6 cuboctahedra, edges with six equivalent Fe(2)Ti6Fe6 cuboctahedra, faces with two equivalent Fe(1)Nb6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Ti3Nb3Fe6 cuboctahedra. All Fe(2)-Fe(3) bond lengths are 2.39 Å. In the third Fe site, Fe(3) is bonded to three equivalent Ti(1), three equivalent Nb(1), one Fe(1), one Fe(2), and four equivalent Fe(3) atoms to form FeTi3Nb3Fe6 cuboctahedra that share corners with two equivalent Fe(1)Nb6Fe6 cuboctahedra, corners with two equivalent Fe(2)Ti6Fe6 cuboctahedra, corners with fourteen equivalent Fe(3)Ti3Nb3Fe6 cuboctahedra, edges with six equivalent Fe(3)Ti3Nb3Fe6 cuboctahedra, faces with three equivalent Fe(1)Nb6Fe6 cuboctahedra, faces with three equivalent Fe(2)Ti6Fe6 cuboctahedra, and faces with twelve equivalent Fe(3)Ti3Nb3Fe6 cuboctahedra. There are two shorter (2.32 Å) and two longer (2.42 Å) Fe(3)-Fe(3) bond lengths.