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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaGaPt by Materials Project

CaPtGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to six equivalent Pt and six equivalent Ga atoms. There are a spread of Ca–Pt bond distances ranging from 3.01–3.51 Å. There are a spread of Ca–Ga bond distances ranging from 3.13–3.33 Å. Pt is bonded in a 9-coordinate geometry to six equivalent Ca and four equivalent Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.62–2.66 Å. Ga is bonded in a 4-coordinate geometry to six equivalent Ca and four equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(GaPt)2 by Materials Project

Ca3(PtGa)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to four equivalent Pt and five Ga atoms. There are a spread of Ca–Pt bond distances ranging from 3.02–3.13 Å. There are a spread of Ca–Ga bond distances ranging from 3.11–3.51 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Pt and three equivalent Ga atoms. All Ca–Pt bond lengths are 3.15 Å. There are two shorter (3.07 Å) and one longer (3.21 Å) Ca–Ga bond lengths. Pt is bonded in a 9-coordinate geometry to six Ca and three Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.56–2.65 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to six equivalent Ca and four equivalent Pt atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Pt atoms.

36 MATERIALS SCIENCE↗