Materials Data on MoCl2O3 by Materials Project

Abstract

MoO3Cl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two MoO3Cl2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to four O and two equivalent Cl atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.22 Å. Both Mo–Cl bond lengths are 2.34 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to four O and two equivalent Cl atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.23 Å. Both Mo–Cl bond lengths are 2.34 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a linear geometry to two Mo atoms. In the fourth O site, O is bonded in a linear geometry to two Mo atoms. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a single-bond geometry to one Mo atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Mo atom.