Materials Data on ZrCr2 by Materials Project

Abstract

ZrCr2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr and twelve Cr atoms. All Zr–Zr bond lengths are 3.09 Å. There are three shorter (2.91 Å) and nine longer (2.98 Å) Zr–Cr bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Zr and six equivalent Cr atoms to form a mixture of face, edge, and corner-sharing CrZr6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.51 Å. In the second Cr site, Cr is bonded to six equivalent Zr and six Cr atoms to form a mixture of face, edge, and corner-sharing CrZr6Cr6 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.55 Å) Cr–Cr bond lengths.