Materials Data on ZrTiCr4 by Materials Project
ZrTiCr4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Ti, and twelve Cr atoms. All Zr–Zr bond lengths are 3.07 Å. The Zr–Ti bond length is 3.01 Å. There are three shorter (2.93 Å) and nine longer (2.94 Å) Zr–Cr bond lengths. Ti is bonded in a 10-coordinate geometry to one Zr, three equivalent Ti, and twelve Cr atoms. All Ti–Ti bond lengths are 3.02 Å. There are a spread of Ti–Cr bond distances ranging from 2.75–2.92 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Ti and six equivalent Cr atoms to form CrTi6Cr6 cuboctahedra that share corners with twelve equivalent CrZr3Ti3Cr6 cuboctahedra, edges with six equivalent CrTi6Cr6 cuboctahedra, and faces with twenty CrZr6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.41 Å. In the second Cr site, Cr is bonded to six equivalent Zr and six equivalent Cr atoms to form CrZr6Cr6 cuboctahedra that share corners with twelve equivalent CrZr3Ti3Cr6 cuboctahedra, edges with six equivalent CrZr6Cr6 cuboctahedra, and faces with twenty CrTi6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.53 Å. In the third Cr site, Cr is bonded to three equivalent Zr, three equivalent Ti, and six Cr atoms to form CrZr3Ti3Cr6 cuboctahedra that share corners with eighteen CrTi6Cr6 cuboctahedra, edges with six equivalent CrZr3Ti3Cr6 cuboctahedra, and faces with eighteen CrTi6Cr6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.54 Å) Cr–Cr bond lengths.