MnTl3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Mn(1) is bonded to four equivalent Tl(2) and eight equivalent Tl(1) atoms to form MnTl12 cuboctahedra that share corners with four equivalent Mn(1)Tl12 cuboctahedra, corners with eight equivalent Tl(2)Mn4Tl8 cuboctahedra, edges with eight equivalent Mn(1)Tl12 cuboctahedra, edges with sixteen equivalent Tl(1)Mn4Tl8 cuboctahedra, faces with four equivalent Mn(1)Tl12 cuboctahedra, faces with six equivalent Tl(2)Mn4Tl8 cuboctahedra, and faces with eight equivalent Tl(1)Mn4Tl8 cuboctahedra. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to four equivalent Mn(1), four equivalent Tl(1), and four equivalent Tl(2) atoms to form TlMn4Tl8 cuboctahedra that share corners with twelve equivalent Tl(1)Mn4Tl8 cuboctahedra, edges with eight equivalent Mn(1)Tl12 cuboctahedra, edges with eight equivalent Tl(1)Mn4Tl8 cuboctahedra, edges with eight equivalent Tl(2)Mn4Tl8 cuboctahedra, faces with four equivalent Mn(1)Tl12 cuboctahedra, faces with four equivalent Tl(2)Mn4Tl8 cuboctahedra, and faces with ten equivalent Tl(1)Mn4Tl8 cuboctahedra. In the second Tl site, Tl(2) is bonded to four equivalent Mn(1) and eight equivalent Tl(1) atoms to form TlMn4Tl8 cuboctahedra that share corners with four equivalent Tl(2)Mn4Tl8 cuboctahedra, corners with eight equivalent Mn(1)Tl12 cuboctahedra, edges with eight equivalent Tl(2)Mn4Tl8 cuboctahedra, edges with sixteen equivalent Tl(1)Mn4Tl8 cuboctahedra, faces with four equivalent Tl(2)Mn4Tl8 cuboctahedra, faces with six equivalent Mn(1)Tl12 cuboctahedra, and faces with eight equivalent Tl(1)Mn4Tl8 cuboctahedra.
MnTl3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Mn(1) is bonded to four equivalent Tl(2) and eight equivalent Tl(1) atoms to form MnTl12 cuboctahedra that share corners with four equivalent Mn(1)Tl12 cuboctahedra, corners with eight equivalent Tl(2)Mn4Tl8 cuboctahedra, edges with eight equivalent Mn(1)Tl12 cuboctahedra, edges with sixteen equivalent Tl(1)Mn4Tl8 cuboctahedra, faces with four equivalent Mn(1)Tl12 cuboctahedra, faces with six equivalent Tl(2)Mn4Tl8 cuboctahedra, and faces with eight equivalent Tl(1)Mn4Tl8 cuboctahedra. All Mn(1)-Tl(2) bond lengths are 3.24 Å. All Mn(1)-Tl(1) bond lengths are 3.37 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to four equivalent Mn(1), four equivalent Tl(1), and four equivalent Tl(2) atoms to form TlMn4Tl8 cuboctahedra that share corners with twelve equivalent Tl(1)Mn4Tl8 cuboctahedra, edges with eight equivalent Mn(1)Tl12 cuboctahedra, edges with eight equivalent Tl(1)Mn4Tl8 cuboctahedra, edges with eight equivalent Tl(2)Mn4Tl8 cuboctahedra, faces with four equivalent Mn(1)Tl12 cuboctahedra, faces with four equivalent Tl(2)Mn4Tl8 cuboctahedra, and faces with ten equivalent Tl(1)Mn4Tl8 cuboctahedra. All Tl(1)-Tl(1) bond lengths are 3.24 Å. All Tl(1)-Tl(2) bond lengths are 3.37 Å. In the second Tl site, Tl(2) is bonded to four equivalent Mn(1) and eight equivalent Tl(1) atoms to form TlMn4Tl8 cuboctahedra that share corners with four equivalent Tl(2)Mn4Tl8 cuboctahedra, corners with eight equivalent Mn(1)Tl12 cuboctahedra, edges with eight equivalent Tl(2)Mn4Tl8 cuboctahedra, edges with sixteen equivalent Tl(1)Mn4Tl8 cuboctahedra, faces with four equivalent Tl(2)Mn4Tl8 cuboctahedra, faces with six equivalent Mn(1)Tl12 cuboctahedra, and faces with eight equivalent Tl(1)Mn4Tl8 cuboctahedra.