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DOE OSTI2020

Materials Data on CsReF8 by Materials Project

CsReF8 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve F1- atoms to form distorted edge-sharing CsF12 cuboctahedra. There are four shorter (3.24 Å) and eight longer (3.25 Å) Cs–F bond lengths. Re7+ is bonded in a 8-coordinate geometry to eight F1- atoms. There is four shorter (1.92 Å) and four longer (1.94 Å) Re–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one Re7+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Re7+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsReF6 by Materials Project

CsReF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with six equivalent ReF6 octahedra, edges with six equivalent CsF12 cuboctahedra, and faces with two equivalent ReF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are six shorter (3.18 Å) and six longer (3.41 Å) Cs–F bond lengths. Re5+ is bonded to six equivalent F1- atoms to form ReF6 octahedra that share corners with six equivalent CsF12 cuboctahedra and faces with two equivalent CsF12 cuboctahedra. All Re–F bond lengths are 1.92 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cs2ReF6 by Materials Project

Cs2ReF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve equivalent F1- atoms. There are a spread of Cs–F bond distances ranging from 3.14–3.32 Å. Re4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Re–F bond lengths are 1.99 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Re4+ atom.

36 MATERIALS SCIENCE↗