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DOE OSTI2020

Materials Data on Sm(GaPd)2 by Materials Project

Sm(PdGa)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent Ga atoms. All Sm–Pd bond lengths are 3.38 Å. All Sm–Ga bond lengths are 3.28 Å. Pd is bonded to four equivalent Sm and four equivalent Ga atoms to form a mixture of distorted edge, face, and corner-sharing PdSm4Ga4 tetrahedra. All Pd–Ga bond lengths are 2.53 Å. Ga is bonded in a 9-coordinate geometry to four equivalent Sm, four equivalent Pd, and one Ga atom. The Ga–Ga bond length is 2.55 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca3(GaPd)2 by Materials Project

Ca3(PdGa)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to four equivalent Pd and five Ga atoms. There are a spread of Ca–Pd bond distances ranging from 3.04–3.17 Å. There are a spread of Ca–Ga bond distances ranging from 3.13–3.48 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Pd and three equivalent Ga atoms. There are two shorter (3.18 Å) and two longer (3.19 Å) Ca–Pd bond lengths. There are a spread of Ca–Ga bond distances ranging from 3.07–3.21 Å. Pd is bonded in a 9-coordinate geometry to six Ca and three Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.59–2.64 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to six equivalent Ca and four equivalent Pd atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Pd atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on GaPd by Materials Project

PdGa is alpha-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pd is bonded in a 7-coordinate geometry to seven equivalent Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.57–2.75 Å. Ga is bonded in a 7-coordinate geometry to seven equivalent Pd atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on GaPd by Materials Project

PdGa is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pd is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pd–Ga bond lengths are 2.70 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ce(GaPd)2 by Materials Project

Ce(PdGa)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to eight Pd and eight Ga atoms. There are four shorter (3.27 Å) and four longer (3.41 Å) Ce–Pd bond lengths. There are four shorter (3.32 Å) and four longer (3.34 Å) Ce–Ga bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Ce and four equivalent Ga atoms to form distorted PdCe4Ga4 tetrahedra that share corners with twelve equivalent GaCe4Pd4 tetrahedra, edges with two equivalent GaCe4Pd4 tetrahedra, edges with four equivalent PdCe4Ga4 tetrahedra, and faces with four equivalent PdCe4Ga4 tetrahedra. All Pd–Ga bond lengths are 2.54 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. There are one shorter (2.49 Å) and four longer (2.55 Å) Pd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ce and four equivalent Pd atoms to form distorted GaCe4Pd4 tetrahedra that share corners with twelve equivalent PdCe4Ga4 tetrahedra, edges with two equivalent PdCe4Ga4 tetrahedra, edges with four equivalent GaCe4Pd4 tetrahedra, and faces with four equivalent GaCe4Pd4 tetrahedra. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Pd atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on GaPd by Materials Project

PdGa is alpha-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pd is bonded in a 12-coordinate geometry to six equivalent Ga atoms. All Pd–Ga bond lengths are 2.66 Å. Ga is bonded in a 12-coordinate geometry to six equivalent Pd atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on La(GaPd)2 by Materials Project

LaPd2Ga2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to eight Pd and eight Ga atoms. There are four shorter (3.37 Å) and four longer (3.38 Å) La–Pd bond lengths. There are four shorter (3.36 Å) and four longer (3.40 Å) La–Ga bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ga atoms. All Pd–Ga bond lengths are 2.55 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent La and five Ga atoms. There are one shorter (2.52 Å) and four longer (2.57 Å) Pd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Pd atoms. In the second Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent La and five Pd atoms.

36 MATERIALS SCIENCE↗