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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs2WCl6 by Materials Project

Cs2WCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four equivalent WCl6 octahedra. All Cs–Cl bond lengths are 3.75 Å. W4+ is bonded to six equivalent Cl1- atoms to form WCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All W–Cl bond lengths are 2.40 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one W4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsWCl6 by Materials Project

CsWCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with four equivalent CsCl12 cuboctahedra, corners with two equivalent WCl6 octahedra, edges with four equivalent CsCl12 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 Cs–Cl bond distances ranging from 3.74–3.87 Å. W5+ is bonded to six Cl1- atoms to form WCl6 octahedra that share corners with two equivalent CsCl12 cuboctahedra, edges with two equivalent CsCl12 cuboctahedra, and faces with two equivalent CsCl12 cuboctahedra. All W–Cl bond lengths are 2.35 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one W5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one W5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one W5+ atom.

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 Cs3W2Cl9 by Materials Project

Cs3W2Cl9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent WCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four equivalent WCl6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Cs–Cl bond distances ranging from 3.68–3.96 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent WCl6 octahedra. There are six shorter (3.65 Å) and six longer (3.78 Å) Cs–Cl bond lengths. W3+ is bonded to six Cl1- atoms to form WCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one WCl6 octahedra. There are three shorter (2.42 Å) and three longer (2.50 Å) W–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent W3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one W3+ atom.

36 MATERIALS SCIENCE↗