Materials Data on Mo2Cl4O by Materials Project

Abstract

Mo2OCl4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to one O2- and four Cl1- atoms to form distorted corner-sharing MoCl4O trigonal bipyramids. The Mo–O bond length is 1.97 Å. There are a spread of Mo–Cl bond distances ranging from 2.48–2.55 Å. In the second Mo3+ site, Mo3+ is bonded to one O2- and four Cl1- atoms to form distorted corner-sharing MoCl4O trigonal bipyramids. The Mo–O bond length is 1.97 Å. There are a spread of Mo–Cl bond distances ranging from 2.48–2.56 Å. O2- is bonded in a bent 120 degrees geometry to two Mo3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Mo3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Mo3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Mo3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Mo3+ atoms.