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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaAgP by Materials Project

CaAgP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to five P3- atoms. There are one shorter (2.91 Å) and four longer (3.00 Å) Ca–P bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are two shorter (2.69 Å) and two longer (2.76 Å) Ag–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent Ca2+ and six equivalent Ag1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Ca2+ and three equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAgP by Materials Project

CaAgP is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to four equivalent Ag1+ and four equivalent P3- atoms. All Ca–Ag bond lengths are 2.89 Å. All Ca–P bond lengths are 2.89 Å. Ag1+ is bonded to four equivalent Ca2+ atoms to form AgCa4 tetrahedra that share corners with four equivalent PCa4 tetrahedra, corners with twelve equivalent AgCa4 tetrahedra, and edges with six equivalent PCa4 tetrahedra. P3- is bonded to four equivalent Ca2+ atoms to form PCa4 tetrahedra that share corners with four equivalent AgCa4 tetrahedra, corners with twelve equivalent PCa4 tetrahedra, and edges with six equivalent AgCa4 tetrahedra.

36 MATERIALS SCIENCE↗