Materials Data on TaCr2 by Materials Project

Abstract

Cr2Ta is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta and twelve Cr atoms. There are three shorter (2.99 Å) and one longer (3.04 Å) Ta–Ta bond lengths. There are a spread of Ta–Cr bond distances ranging from 2.86–2.88 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Ta and six equivalent Cr atoms to form a mixture of face, edge, and corner-sharing CrTa6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.47 Å. In the second Cr site, Cr is bonded to six equivalent Ta and six Cr atoms to form a mixture of face, edge, and corner-sharing CrTa6Cr6 cuboctahedra. There are two shorter (2.41 Å) and two longer (2.50 Å) Cr–Cr bond lengths.