Materials Data on MoSeS2Cl5 by Materials Project

Abstract

MoSeS2Cl5 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four MoSeS2Cl5 clusters. Mo5+ is bonded to four S2- and three Cl1- atoms to form distorted face-sharing MoS4Cl3 pentagonal bipyramids. There are one shorter (2.43 Å) and three longer (2.44 Å) Mo–S bond lengths. There are a spread of Mo–Cl bond distances ranging from 2.40–2.48 Å. Se4+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.24–2.66 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mo5+, one S2-, and two Cl1- atoms. The S–S bond length is 2.01 Å. There are one shorter (3.24 Å) and one longer (3.28 Å) S–Cl bond lengths. In the second S2- site, S2- is bonded in a 8-coordinate geometry to two equivalent Mo5+, one S2-, and two equivalent Cl1- atoms. There are one shorter (3.09 Å) and one longer (3.20 Å) S–Cl bond lengths. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se4+ and one S2- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se4+ and one S2- atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Mo5+ and one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Mo5+ and one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo5+ and two equivalent S2- atoms.