Materials Data on ZrTaCr4 by Materials Project

Abstract

ZrTaCr4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Ta and twelve equivalent Cr atoms. All Zr–Ta bond lengths are 3.05 Å. All Zr–Cr bond lengths are 2.92 Å. Ta is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Cr atoms. All Ta–Cr bond lengths are 2.92 Å. Cr is bonded to three equivalent Zr, three equivalent Ta, and six equivalent Cr atoms to form a mixture of corner, edge, and face-sharing CrZr3Ta3Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.49 Å.