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DOE OSTI2020

Materials Data on Ca4Si3Pd4 by Materials Project

Ca4Pd4Si3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to five Pd and five Si atoms. There are a spread of Ca–Pd bond distances ranging from 2.97–3.10 Å. There are a spread of Ca–Si bond distances ranging from 3.00–3.48 Å. In the second Ca site, Ca is bonded in a 11-coordinate geometry to seven Pd and four Si atoms. There are a spread of Ca–Pd bond distances ranging from 2.99–3.36 Å. There are a spread of Ca–Si bond distances ranging from 3.03–3.36 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three equivalent Si atoms. There are one shorter (2.47 Å) and two longer (2.49 Å) Pd–Si bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.53–2.59 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Ca and four Pd atoms. In the second Si site, Si is bonded in a 12-coordinate geometry to eight Ca and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca(SiPd)2 by Materials Project

Ca(PdSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent Si4- atoms to form CaSi8 hexagonal bipyramids that share corners with sixteen equivalent PdSi4 tetrahedra, edges with four equivalent CaSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent CaSi8 hexagonal bipyramids. All Ca–Si bond lengths are 3.24 Å. Pd3+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent CaSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent CaSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.47 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Pd3+, and one Si4- atom. The Si–Si bond length is 2.39 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaSiPd by Materials Project

CaPdSi crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are a spread of Ca–Si bond distances ranging from 3.03–3.18 Å. Pd2+ is bonded in a distorted trigonal planar geometry to three equivalent Si4- atoms. There are a spread of Pd–Si bond distances ranging from 2.43–2.49 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ca2+, three equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.69 Å.

36 MATERIALS SCIENCE↗