Materials Data on MoH2Cl2O3 by Materials Project

Abstract

MoH2O3Cl2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is one-dimensional and consists of two MoH2O3Cl2 ribbons oriented in the (1, 0, 0) direction. Mo6+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.37 Å. Both Mo–Cl bond lengths are 2.36 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Mo6+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mo6+ atoms. Cl1- is bonded in a single-bond geometry to one Mo6+ atom.