Materials Data on FeRe2(MoS4)2 by Materials Project

Abstract

Re2Fe(MoS4)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mo4+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent MoS6 octahedra, and edges with four equivalent ReS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.34–2.61 Å. Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent ReS6 octahedra, and edges with four equivalent MoS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.55 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent MoS6 octahedra and corners with six equivalent ReS6 octahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are two shorter (2.27 Å) and two longer (2.30 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Mo4+ and two equivalent Re3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mo4+ and one Re3+ atom. In the third S2- site, S2- is bonded to one Mo4+, two equivalent Re3+, and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SFeRe2Mo tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Mo4+, one Re3+, and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SFeReMo2 tetrahedra.