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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on WCl3 by Materials Project

WCl3 is Tungsten structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three WCl3 clusters. W3+ is bonded to five Cl1- atoms to form corner-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.39–2.41 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent W3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(WCl3)3 by Materials Project

Cs(WCl3)3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. There are three shorter (3.65 Å) and three longer (3.68 Å) Cs–Cl bond lengths. W+2.67+ is bonded to five Cl1- atoms to form corner-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.41–2.49 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one W+2.67+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(WCl3)3 by Materials Project

K(WCl3)3 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Cl1- atoms to form distorted KCl6 octahedra that share corners with six equivalent WCl5 square pyramids and edges with three equivalent KCl6 octahedra. All K–Cl bond lengths are 3.39 Å. W+2.67+ is bonded to five Cl1- atoms to form WCl5 square pyramids that share corners with two equivalent KCl6 octahedra and corners with four equivalent WCl5 square pyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of W–Cl bond distances ranging from 2.41–2.51 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one W+2.67+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(WCl3)3 by Materials Project

Rb(WCl3)3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. All Rb–Cl bond lengths are 3.50 Å. W+2.67+ is bonded to five Cl1- atoms to form corner-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.41–2.50 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one W+2.67+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+2.67+ atoms.

36 MATERIALS SCIENCE↗