Materials Data on KMoCl4O by Materials Project

Abstract

KMoOCl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to two O2- and six Cl1- atoms. There are one shorter (3.05 Å) and one longer (3.21 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.26–3.42 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.30–3.94 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Mo–O bond length is 1.70 Å. There are three shorter (2.39 Å) and one longer (2.41 Å) Mo–Cl bond lengths. In the second Mo5+ site, Mo5+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Mo–O bond length is 1.70 Å. There are a spread of Mo–Cl bond distances ranging from 2.38–2.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo5+ atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Mo5+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Mo5+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Mo5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo5+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Mo5+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Mo5+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent K1+ and one Mo5+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Mo5+ atom.