Materials Data on MoH12C4S2(BrO2)2 by Materials Project

Abstract

MoS2(O2Br)2(CH3)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen methane molecules and four MoS2(O2Br)2 clusters. In each MoS2(O2Br)2 cluster, Mo2+ is bonded in a 6-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.26 Å. There are one shorter (2.57 Å) and one longer (2.58 Å) Mo–Br bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one S2- atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Mo2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Mo2+ atom.