Materials Data on Mo2Cl8O by Materials Project

Abstract

Mo2OCl8 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two Mo2OCl8 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to one O2- and five Cl1- atoms to form corner-sharing MoCl5O octahedra. The corner-sharing octahedral tilt angles are 52°. The Mo–O bond length is 2.19 Å. There are a spread of Mo–Cl bond distances ranging from 2.28–2.61 Å. In the second Mo5+ site, Mo5+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Mo–O bond length is 1.76 Å. There are a spread of Mo–Cl bond distances ranging from 2.30–2.73 Å. O2- is bonded in a linear geometry to two Mo5+ atoms. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Mo5+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mo5+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Mo5+ atoms.