Materials Data on HfRe2 by Materials Project

Abstract

HfRe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to twelve Re atoms. There are three shorter (3.08 Å) and nine longer (3.10 Å) Hf–Re bond lengths. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Hf and six equivalent Re atoms to form a mixture of face, edge, and corner-sharing ReHf6Re6 cuboctahedra. All Re–Re bond lengths are 2.67 Å. In the second Re site, Re is bonded to six equivalent Hf and six Re atoms to form a mixture of face, edge, and corner-sharing ReHf6Re6 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.72 Å) Re–Re bond lengths.