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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb2WCl6 by Materials Project

Rb2WCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with four equivalent WCl6 octahedra. All Rb–Cl bond lengths are 3.63 Å. W4+ is bonded to six equivalent Cl1- atoms to form WCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. All W–Cl bond lengths are 2.40 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one W4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbWCl6 by Materials Project

RbWCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with four equivalent RbCl12 cuboctahedra, corners with two equivalent WCl6 octahedra, edges with four equivalent RbCl12 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 Rb–Cl bond distances ranging from 3.60–3.73 Å. W5+ is bonded to six Cl1- atoms to form WCl6 octahedra that share corners with two equivalent RbCl12 cuboctahedra, edges with two equivalent RbCl12 cuboctahedra, and faces with two equivalent RbCl12 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 Rb1+ and one W5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one W5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one W5+ atom.

36 MATERIALS SCIENCE↗