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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La(SiPd)2 by Materials Project

LaPd2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La2+ is bonded to eight equivalent Si4- atoms to form LaSi8 hexagonal bipyramids that share corners with sixteen equivalent PdSi4 tetrahedra, edges with four equivalent LaSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent LaSi8 hexagonal bipyramids. All La–Si bond lengths are 3.27 Å. Pd3+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent LaSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent LaSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.51 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent La2+, four equivalent Pd3+, and one Si4- atom. The Si–Si bond length is 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3SiPd5 by Materials Project

La3Pd5Si crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 11-coordinate geometry to ten Pd and one Si atom. There are a spread of La–Pd bond distances ranging from 3.02–3.35 Å. The La–Si bond length is 3.19 Å. In the second La site, La is bonded in a 4-coordinate geometry to ten Pd and one Si atom. There are a spread of La–Pd bond distances ranging from 3.00–3.52 Å. The La–Si bond length is 3.12 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 11-coordinate geometry to six La, four Pd, and one Si atom. There are a spread of Pd–Pd bond distances ranging from 2.99–3.07 Å. The Pd–Si bond length is 2.52 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to six La, four equivalent Pd, and two equivalent Si atoms. Both Pd–Si bond lengths are 2.49 Å. Si is bonded in a 9-coordinate geometry to three La and six Pd atoms.

36 MATERIALS SCIENCE↗