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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PrSiPd by Materials Project

PrPdSi crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to five Pd and seven Si atoms to form a mixture of distorted edge and face-sharing PrSi7Pd5 cuboctahedra. There are a spread of Pr–Pd bond distances ranging from 3.08–3.49 Å. There are a spread of Pr–Si bond distances ranging from 3.16–3.37 Å. In the second Pr site, Pr is bonded in a 9-coordinate geometry to one Pr, seven Pd, and five Si atoms. The Pr–Pr bond length is 3.53 Å. There are a spread of Pr–Pd bond distances ranging from 3.02–3.47 Å. There are a spread of Pr–Si bond distances ranging from 3.07–3.49 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to six Pr and three equivalent Si atoms. There are a spread of Pd–Si bond distances ranging from 2.46–2.58 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.47–2.58 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to six Pr, two equivalent Pd, and one Si atom. The Si–Si bond length is 2.38 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to six Pr and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(SiPd)2 by Materials Project

PrPd2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr4+ is bonded to eight equivalent Si4- atoms to form PrSi8 hexagonal bipyramids that share corners with sixteen equivalent PdSi4 tetrahedra, edges with four equivalent PrSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent PrSi8 hexagonal bipyramids. All Pr–Si bond lengths are 3.24 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent PrSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent PrSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.50 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Pr4+, four equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.39 Å.

36 MATERIALS SCIENCE↗