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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsK3 by Materials Project

CsK3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs is bonded to twelve K atoms to form a mixture of corner and face-sharing CsK12 cuboctahedra. There are a spread of Cs–K bond distances ranging from 4.91–4.98 Å. There are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four equivalent Cs and six equivalent K atoms. There are four shorter (4.80 Å) and two longer (4.81 Å) K–K bond lengths. In the second K site, K is bonded in a 4-coordinate geometry to four equivalent Cs and six K atoms. There are two shorter (4.80 Å) and one longer (4.82 Å) K–K bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsK3 by Materials Project

CsK3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to eight equivalent K atoms. All Cs–K bond lengths are 4.77 Å. There are two inequivalent K sites. In the first K site, K is bonded in a distorted body-centered cubic geometry to four equivalent Cs and four equivalent K atoms. All K–K bond lengths are 4.77 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsK3 by Materials Project

CsK3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve K atoms to form a mixture of edge, corner, and face-sharing CsK12 cuboctahedra. There are four shorter (4.78 Å) and eight longer (4.96 Å) Cs–K bond lengths. There are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to four equivalent Cs and four equivalent K atoms. All K–K bond lengths are 4.78 Å. In the second K site, K is bonded in a square co-planar geometry to four equivalent Cs atoms.

36 MATERIALS SCIENCE↗