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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca(GePd)2 by Materials Project

Ca(PdGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent Ge atoms. All Ca–Pd bond lengths are 3.35 Å. All Ca–Ge bond lengths are 3.34 Å. Pd is bonded in a 4-coordinate geometry to four equivalent Ca and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.53 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ca, four equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(GePd)6 by Materials Project

Ca5(PdGe)6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six equivalent Ge atoms to form face-sharing CaGe6 octahedra. All Ca–Ge bond lengths are 3.07 Å. In the second Ca site, Ca is bonded to six equivalent Pd and six equivalent Ge atoms to form CaGe6Pd6 cuboctahedra that share corners with twelve equivalent CaGe6Pd6 cuboctahedra, faces with six equivalent CaGe6Pd6 cuboctahedra, and faces with two equivalent CaGe6 octahedra. All Ca–Pd bond lengths are 3.13 Å. All Ca–Ge bond lengths are 3.24 Å. Pd is bonded in a 8-coordinate geometry to four equivalent Ca and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.60 Å. Ge is bonded in a 10-coordinate geometry to five Ca, four equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2GePd2 by Materials Project

Ca2Pd2Ge crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to six equivalent Pd and four equivalent Ge atoms. There are a spread of Ca–Pd bond distances ranging from 3.05–3.18 Å. There are a spread of Ca–Ge bond distances ranging from 3.32–3.57 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Ca and two equivalent Ge atoms. There are one shorter (2.52 Å) and one longer (2.55 Å) Pd–Ge bond lengths. Ge is bonded in a 12-coordinate geometry to eight equivalent Ca and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2GePd3 by Materials Project

Ca2Pd3Ge crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to nine equivalent Pd and three equivalent Ge atoms. There are three shorter (3.03 Å) and six longer (3.26 Å) Ca–Pd bond lengths. All Ca–Ge bond lengths are 3.30 Å. Pd is bonded to six equivalent Ca, four equivalent Pd, and two equivalent Ge atoms to form distorted PdCa6Ge2Pd4 cuboctahedra that share corners with four equivalent GeCa6Pd6 cuboctahedra, corners with fourteen equivalent PdCa6Ge2Pd4 cuboctahedra, edges with six equivalent PdCa6Ge2Pd4 cuboctahedra, faces with six equivalent GeCa6Pd6 cuboctahedra, and faces with twelve equivalent PdCa6Ge2Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.83 Å. Both Pd–Ge bond lengths are 2.65 Å. Ge is bonded to six equivalent Ca and six equivalent Pd atoms to form GeCa6Pd6 cuboctahedra that share corners with six equivalent GeCa6Pd6 cuboctahedra, corners with twelve equivalent PdCa6Ge2Pd4 cuboctahedra, edges with six equivalent GeCa6Pd6 cuboctahedra, and faces with eighteen equivalent PdCa6Ge2Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗