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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Co(WCl5)2 by Materials Project

Co(WCl5)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Co(WCl5)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six Cl1- atoms to form WCl6 octahedra that share an edgeedge with one WCl6 octahedra and edges with two equivalent CoCl6 octahedra. There are four shorter (2.38 Å) and two longer (2.45 Å) W–Cl bond lengths. In the second W4+ site, W4+ is bonded to six Cl1- atoms to form WCl6 octahedra that share an edgeedge with one WCl6 octahedra and an edgeedge with one CoCl6 octahedra. There are a spread of W–Cl bond distances ranging from 2.31–2.47 Å. Co2+ is bonded to six Cl1- atoms to form CoCl6 octahedra that share edges with three WCl6 octahedra. There are a spread of Co–Cl bond distances ranging from 2.41–2.48 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W4+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one W4+ and one Co2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W4+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to one W4+ and one Co2+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to one W4+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(W3Cl7)2 by Materials Project

Co(W3Cl7)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. W2+ is bonded to five Cl1- atoms to form WCl5 square pyramids that share a cornercorner with one CoCl6 octahedra and edges with four equivalent WCl5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of W–Cl bond distances ranging from 2.49–2.52 Å. Co2+ is bonded to six equivalent Cl1- atoms to form CoCl6 octahedra that share corners with six equivalent WCl5 square pyramids. All Co–Cl bond lengths are 2.49 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent W2+ atoms. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one W2+ and one Co2+ atom.

36 MATERIALS SCIENCE↗