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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3Ba by Materials Project

K3Ba is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a body-centered cubic geometry to four equivalent K and four equivalent Ba atoms. All K–K bond lengths are 4.54 Å. All K–Ba bond lengths are 4.54 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Ba is bonded in a body-centered cubic geometry to eight equivalent K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ba by Materials Project

K3Ba crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Ba atoms to form distorted KK8Ba4 cuboctahedra that share corners with twelve equivalent KK8Ba4 cuboctahedra, edges with eight equivalent KK8Ba4 cuboctahedra, edges with eight equivalent BaK12 cuboctahedra, faces with four equivalent BaK12 cuboctahedra, and faces with ten equivalent KK8Ba4 cuboctahedra. There are four shorter (4.44 Å) and four longer (4.77 Å) K–K bond lengths. All K–Ba bond lengths are 4.77 Å. In the second K site, K is bonded in a square co-planar geometry to eight equivalent K and four equivalent Ba atoms. All K–Ba bond lengths are 4.44 Å. Ba is bonded to twelve K atoms to form BaK12 cuboctahedra that share corners with four equivalent BaK12 cuboctahedra, edges with eight equivalent BaK12 cuboctahedra, edges with sixteen equivalent KK8Ba4 cuboctahedra, faces with four equivalent BaK12 cuboctahedra, and faces with eight equivalent KK8Ba4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa3 by Materials Project

KBa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight equivalent Ba atoms. All K–Ba bond lengths are 4.44 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a body-centered cubic geometry to four equivalent K and four equivalent Ba atoms. All Ba–Ba bond lengths are 4.44 Å. In the second Ba site, Ba is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.

36 MATERIALS SCIENCE↗