Materials Data on Ti2FeS4 by Materials Project

Abstract

Ti2FeS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent FeS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–S bond distances ranging from 2.42–2.48 Å. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with two equivalent FeS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are two shorter (2.34 Å) and four longer (2.42 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ti3+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing STi3Fe2 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ti3+ and one Fe2+ atom.