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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3W2Cl9 by Materials Project

K3W2Cl9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are three shorter (3.24 Å) and six longer (3.44 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.31–3.63 Å. W3+ is bonded to six Cl1- atoms to form face-sharing WCl6 octahedra. There are three shorter (2.42 Å) and three longer (2.54 Å) W–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to three K1+ and one W3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three K1+ and two equivalent W3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2WCl6 by Materials Project

K2WCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with four equivalent WCl6 octahedra. All K–Cl bond lengths are 3.54 Å. W4+ is bonded to six equivalent Cl1- atoms to form WCl6 octahedra that share faces with eight equivalent KCl12 cuboctahedra. All W–Cl bond lengths are 2.39 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one W4+ atom.

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 KWCl6 by Materials Project

KWCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with four equivalent KCl12 cuboctahedra, corners with two equivalent WCl6 octahedra, edges with four equivalent KCl12 cuboctahedra, edges with two equivalent WCl6 octahedra, and faces with two equivalent WCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of K–Cl bond distances ranging from 3.56–3.70 Å. W5+ is bonded to six Cl1- atoms to form WCl6 octahedra that share corners with two equivalent KCl12 cuboctahedra, edges with two equivalent KCl12 cuboctahedra, and faces with two equivalent KCl12 cuboctahedra. All W–Cl bond lengths are 2.34 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one W5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one W5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one W5+ atom.

36 MATERIALS SCIENCE↗