TiZn16 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Cmcm space group. Ti(1) is bonded in a 15-coordinate geometry to one Zn(6), two equivalent Zn(3), two equivalent Zn(4), two equivalent Zn(7), four equivalent Zn(1), and four equivalent Zn(2) atoms. There are seven inequivalent Zn sites. In the first Zn site, Zn(6) is bonded in a 9-coordinate geometry to one Ti(1), two equivalent Zn(3), four equivalent Zn(1), and four equivalent Zn(2) atoms. In the second Zn site, Zn(7) is bonded to two equivalent Ti(1), two equivalent Zn(4), four equivalent Zn(1), and four equivalent Zn(2) atoms to form ZnTi2Zn10 cuboctahedra that share corners with two equivalent Zn(7)Ti2Zn10 cuboctahedra and faces with six equivalent Zn(5)Zn12 cuboctahedra. In the third Zn site, Zn(1) is bonded in a 13-coordinate geometry to one Ti(1), one Zn(3), one Zn(6), one Zn(7), two equivalent Zn(1), two equivalent Zn(4), two equivalent Zn(5), and three equivalent Zn(2) atoms. In the fourth Zn site, Zn(2) is bonded in a 8-coordinate geometry to one Ti(1), one Zn(2), one Zn(3), one Zn(4), one Zn(6), one Zn(7), two equivalent Zn(5), and three equivalent Zn(1) atoms. In the fifth Zn site, Zn(3) is bonded in a 11-coordinate geometry to one Ti(1), one Zn(3), one Zn(6), two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(4), and two equivalent Zn(5) atoms. In the sixth Zn site, Zn(4) is bonded in a 10-coordinate geometry to one Ti(1), one Zn(4), one Zn(5), one Zn(7), two equivalent Zn(2), two equivalent Zn(3), and four equivalent Zn(1) atoms. In the seventh Zn site, Zn(5) is bonded to one Zn(4), one Zn(5), two equivalent Zn(3), four equivalent Zn(1), and four equivalent Zn(2) atoms to form distorted ZnZn12 cuboctahedra that share edges with three equivalent Zn(5)Zn12 cuboctahedra,  a faceface with one Zn(5)Zn12 cuboctahedra, and faces with three equivalent Zn(7)Ti2Zn10 cuboctahedra.
TiZn16 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Cmcm space group. Ti(1) is bonded in a 15-coordinate geometry to one Zn(6), two equivalent Zn(3), two equivalent Zn(4), two equivalent Zn(7), four equivalent Zn(1), and four equivalent Zn(2) atoms. The Ti(1)-Zn(6) bond length is 2.74 Å. Both Ti(1)-Zn(3) bond lengths are 2.77 Å. Both Ti(1)-Zn(4) bond lengths are 2.82 Å. Both Ti(1)-Zn(7) bond lengths are 2.92 Å. All Ti(1)-Zn(1) bond lengths are 2.89 Å. All Ti(1)-Zn(2) bond lengths are 2.83 Å. There are seven inequivalent Zn sites. In the first Zn site, Zn(6) is bonded in a 9-coordinate geometry to one Ti(1), two equivalent Zn(3), four equivalent Zn(1), and four equivalent Zn(2) atoms. Both Zn(6)-Zn(3) bond lengths are 3.05 Å. All Zn(6)-Zn(1) bond lengths are 2.71 Å. All Zn(6)-Zn(2) bond lengths are 2.72 Å. In the second Zn site, Zn(7) is bonded to two equivalent Ti(1), two equivalent Zn(4), four equivalent Zn(1), and four equivalent Zn(2) atoms to form ZnTi2Zn10 cuboctahedra that share corners with two equivalent Zn(7)Ti2Zn10 cuboctahedra and faces with six equivalent Zn(5)Zn12 cuboctahedra. Both Zn(7)-Zn(4) bond lengths are 2.56 Å. All Zn(7)-Zn(1) bond lengths are 2.58 Å. All Zn(7)-Zn(2) bond lengths are 2.77 Å. In the third Zn site, Zn(1) is bonded in a 13-coordinate geometry to one Ti(1), one Zn(3), one Zn(6), one Zn(7), two equivalent Zn(1), two equivalent Zn(4), two equivalent Zn(5), and three equivalent Zn(2) atoms. The Zn(1)-Zn(3) bond length is 2.48 Å. There is one shorter (2.49 Å) and one longer (2.56 Å) Zn(1)-Zn(1) bond length. There is one shorter (2.73 Å) and one longer (3.07 Å) Zn(1)-Zn(4) bond length. There is one shorter (2.68 Å) and one longer (2.79 Å) Zn(1)-Zn(5) bond length. There are two shorter (2.94 Å) and one longer (3.05 Å) Zn(1)-Zn(2) bond length. In the fourth Zn site, Zn(2) is bonded in a 8-coordinate geometry to one Ti(1), one Zn(2), one Zn(3), one Zn(4), one Zn(6), one Zn(7), two equivalent Zn(5), and three equivalent Zn(1) atoms. The Zn(2)-Zn(2) bond length is 2.67 Å. The Zn(2)-Zn(3) bond length is 2.60 Å. The Zn(2)-Zn(4) bond length is 2.63 Å. There is one shorter (2.58 Å) and one longer (2.76 Å) Zn(2)-Zn(5) bond length. In the fifth Zn site, Zn(3) is bonded in a 11-coordinate geometry to one Ti(1), one Zn(3), one Zn(6), two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(4), and two equivalent Zn(5) atoms. The Zn(3)-Zn(3) bond length is 2.52 Å. Both Zn(3)-Zn(4) bond lengths are 2.70 Å. Both Zn(3)-Zn(5) bond lengths are 2.83 Å. In the sixth Zn site, Zn(4) is bonded in a 10-coordinate geometry to one Ti(1), one Zn(4), one Zn(5), one Zn(7), two equivalent Zn(2), two equivalent Zn(3), and four equivalent Zn(1) atoms. The Zn(4)-Zn(4) bond length is 2.53 Å. The Zn(4)-Zn(5) bond length is 2.62 Å. In the seventh Zn site, Zn(5) is bonded to one Zn(4), one Zn(5), two equivalent Zn(3), four equivalent Zn(1), and four equivalent Zn(2) atoms to form distorted ZnZn12 cuboctahedra that share edges with three equivalent Zn(5)Zn12 cuboctahedra,  a faceface with one Zn(5)Zn12 cuboctahedra, and faces with three equivalent Zn(7)Ti2Zn10 cuboctahedra. The Zn(5)-Zn(5) bond length is 2.78 Å.