Materials Data on W6CCl16 by Materials Project

Abstract

W6CCl16 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two W6CCl16 sheets oriented in the (0, 0, 1) direction. there are four inequivalent W+3.33+ sites. In the first W+3.33+ site, W+3.33+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner, edge, and face-sharing WCCl5 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. The W–C bond length is 2.15 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.61 Å. In the second W+3.33+ site, W+3.33+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner, edge, and face-sharing WCCl5 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. The W–C bond length is 2.15 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.64 Å. In the third W+3.33+ site, W+3.33+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner, edge, and face-sharing WCCl5 octahedra. The corner-sharing octahedral tilt angles are 42°. The W–C bond length is 2.20 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.46 Å. In the fourth W+3.33+ site, W+3.33+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner, edge, and face-sharing WCCl5 octahedra. The corner-sharing octahedral tilt angles are 42°. The W–C bond length is 2.20 Å. There are a spread of W–Cl bond distances ranging from 2.41–2.47 Å. C4- is bonded in a distorted pentagonal pyramidal geometry to six W+3.33+ atoms. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.33+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.33+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two W+3.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.33+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.33+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.33+ atom. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.33+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.33+ atoms.