Materials Data on Hf2SN2 by Materials Project

Abstract

Hf2N2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Hf4+ is bonded in a 4-coordinate geometry to four equivalent N3- and three equivalent S2- atoms. There are three shorter (2.12 Å) and one longer (2.17 Å) Hf–N bond lengths. All Hf–S bond lengths are 2.81 Å. N3- is bonded to four equivalent Hf4+ atoms to form NHf4 tetrahedra that share corners with six equivalent SHf6 octahedra, corners with six equivalent NHf4 tetrahedra, edges with three equivalent SHf6 octahedra, and edges with three equivalent NHf4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–47°. S2- is bonded to six equivalent Hf4+ atoms to form distorted SHf6 octahedra that share corners with twelve equivalent NHf4 tetrahedra, edges with six equivalent SHf6 octahedra, and edges with six equivalent NHf4 tetrahedra.