Materials Data on Hf4FeS8 by Materials Project

Abstract

Hf4FeS8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to six S atoms to form HfS6 octahedra that share corners with two equivalent FeS6 octahedra, edges with six HfS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Hf–S bond distances ranging from 2.53–2.57 Å. In the second Hf site, Hf is bonded to six S atoms to form HfS6 octahedra that share corners with four equivalent FeS6 octahedra and edges with six HfS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Hf–S bond distances ranging from 2.53–2.58 Å. Fe is bonded to six S atoms to form FeS6 octahedra that share corners with twelve HfS6 octahedra and faces with two equivalent HfS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.49 Å) and two longer (2.51 Å) Fe–S bond lengths. There are three inequivalent S sites. In the first S site, S is bonded in a rectangular see-saw-like geometry to three Hf and one Fe atom. In the second S site, S is bonded in a distorted T-shaped geometry to three Hf atoms. In the third S site, S is bonded in a rectangular see-saw-like geometry to three Hf and one Fe atom.