Materials Data on MoS2Cl3 by Materials Project

Abstract

MoS2Cl3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mo6+ is bonded in a 8-coordinate geometry to four S+1.50- and four Cl1- atoms. There are a spread of Mo–S bond distances ranging from 2.41–2.48 Å. There are a spread of Mo–Cl bond distances ranging from 2.38–2.58 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 8-coordinate geometry to two equivalent Mo6+, one S+1.50-, and five Cl1- atoms. The S–S bond length is 2.00 Å. There are a spread of S–Cl bond distances ranging from 3.07–3.74 Å. In the second S+1.50- site, S+1.50- is bonded in a 9-coordinate geometry to two equivalent Mo6+, one S+1.50-, and six Cl1- atoms. There are a spread of S–Cl bond distances ranging from 2.95–3.98 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo6+ and four S+1.50- atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Mo6+ and three S+1.50- atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo6+ and four S+1.50- atoms.