Materials Data on KBaSb by Materials Project
KBaSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to four equivalent Ba2+ and four equivalent Sb3- atoms. All K–Ba bond lengths are 3.44 Å. All K–Sb bond lengths are 3.44 Å. Ba2+ is bonded in a distorted q6 geometry to four equivalent K1+ and six equivalent Sb3- atoms. All Ba–Sb bond lengths are 3.97 Å. Sb3- is bonded to four equivalent K1+ and six equivalent Ba2+ atoms to form a mixture of distorted face and corner-sharing SbK4Ba6 tetrahedra.
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