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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 La3(SiPd)4 by Materials Project

La3Pd4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent La+2.67+ sites. In the first La+2.67+ site, La+2.67+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are two shorter (3.24 Å) and four longer (3.28 Å) La–Si bond lengths. In the second La+2.67+ site, La+2.67+ is bonded to eight equivalent Si4- atoms to form a mixture of edge and face-sharing LaSi8 hexagonal bipyramids. All La–Si bond lengths are 3.25 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing PdSi4 tetrahedra. There are two shorter (2.47 Å) and two longer (2.53 Å) Pd–Si bond lengths. In the second Pd2+ site, Pd2+ is bonded in a trigonal planar geometry to three Si4- atoms. All Pd–Si bond lengths are 2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La+2.67+ and five Pd2+ atoms. In the second Si4- site, Si4- is bonded in a 2-coordinate geometry to six La+2.67+, two equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.39 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↗
DOE OSTI2020

Materials Data on LaSiPd by Materials Project

LaPdSi crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded in a 4-coordinate geometry to five Si4- atoms. There are a spread of La–Si bond distances ranging from 3.10–3.48 Å. In the second La2+ site, La2+ is bonded to seven Si4- atoms to form a mixture of face, edge, and corner-sharing LaSi7 pentagonal bipyramids. There are a spread of La–Si bond distances ranging from 3.20–3.39 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, 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 2.47–2.59 Å. In the second Pd2+ site, Pd2+ is bonded in a trigonal planar geometry to three Si4- atoms. There are a spread of Pd–Si bond distances ranging from 2.50–2.60 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 2-coordinate geometry to six La2+, two equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.38 Å. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to six La2+ and four Pd2+ atoms.

36 MATERIALS SCIENCE↗