Materials Data on KBaP by Materials Project
KBaP is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to four equivalent Ba2+ and four equivalent P3- atoms. All K–Ba bond lengths are 3.19 Å. All K–P bond lengths are 3.19 Å. Ba2+ is bonded in a distorted q6 geometry to four equivalent K1+ and six equivalent P3- atoms. All Ba–P bond lengths are 3.68 Å. P3- is bonded to four equivalent K1+ and six equivalent Ba2+ atoms to form a mixture of distorted face and corner-sharing PK4Ba6 tetrahedra.
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