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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce3(SiPd)4 by Materials Project

Ce3Pd4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Pd and eight equivalent Si atoms to form a mixture of face and edge-sharing CeSi8Pd4 cuboctahedra. All Ce–Pd bond lengths are 3.16 Å. All Ce–Si bond lengths are 3.18 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eight Pd and six Si atoms. There are a spread of Ce–Pd bond distances ranging from 3.18–3.31 Å. There are two shorter (3.17 Å) and four longer (3.19 Å) Ce–Si bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to six Ce and three Si atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Pd–Si bond lengths. In the second Pd site, Pd is bonded to four equivalent Ce and four equivalent Si atoms to form a mixture of distorted face and edge-sharing PdCe4Si4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.50 Å) Pd–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ce and five Pd atoms. In the second Si site, Si is bonded in a 2-coordinate geometry to six Ce, two equivalent Pd, and one Si atom. The Si–Si bond length is 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCe(SiPd)4 by Materials Project

CeLa(PdSi)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce3+ is bonded to eight equivalent Si4- atoms to form CeSi8 hexagonal bipyramids that share corners with sixteen equivalent PdSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent CeSi8 hexagonal bipyramids. All Ce–Si bond lengths are 3.22 Å. La3+ 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 3.23 Å. Pd+2.50+ is bonded to four Si4- atoms to form PdSi4 tetrahedra that share corners with four equivalent CeSi8 hexagonal bipyramids, corners with four equivalent LaSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with two equivalent CeSi8 hexagonal bipyramids, edges with two equivalent LaSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.50 Å) Pd–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Pd+2.50+, and one Si4- atom. The Si–Si bond length is 2.34 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Pd+2.50+, and one Si4- atom. The Si–Si bond length is 2.39 Å.

36 MATERIALS SCIENCE↗