Materials Data on SrHfRe2 by Materials Project

Abstract

SrHfRe2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to four equivalent Hf and ten Re atoms. All Sr–Hf bond lengths are 2.92 Å. There are four shorter (2.92 Å) and six longer (3.37 Å) Sr–Re bond lengths. Hf is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Re atoms. All Hf–Re bond lengths are 2.92 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to four equivalent Sr and four equivalent Re atoms to form distorted ReSr4Re4 tetrahedra that share corners with twelve equivalent ReSr6Hf4Re4 tetrahedra, edges with twelve equivalent ReSr4Re4 tetrahedra, and faces with four equivalent ReSr6Hf4Re4 tetrahedra. All Re–Re bond lengths are 2.92 Å. In the second Re site, Re is bonded to six equivalent Sr, four equivalent Hf, and four equivalent Re atoms to form distorted ReSr6Hf4Re4 tetrahedra that share corners with eighteen ReSr4Re4 tetrahedra and faces with sixteen ReSr6Hf4Re4 tetrahedra.