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DOE OSTI2020

Materials Data on NbPd by Materials Project

Pd1Nb1 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded to six equivalent Nb and six equivalent Pd atoms to form distorted NbNb6Pd6 cuboctahedra that share corners with twelve NbNb6Pd6 cuboctahedra, edges with twelve NbNb6Pd6 cuboctahedra, edges with twelve equivalent PdNb6Pd6 cuboctahedra, faces with six equivalent NbNb6Pd6 cuboctahedra, and faces with twelve equivalent PdNb6Pd6 cuboctahedra. All Nb–Nb bond lengths are 2.87 Å. All Nb–Pd bond lengths are 2.88 Å. In the second Nb site, Nb is bonded to six equivalent Nb and six Pd atoms to form distorted NbNb6Pd6 cuboctahedra that share corners with five equivalent PdNb6Pd10 cuboctahedra, corners with twelve NbNb6Pd6 cuboctahedra, edges with ten PdNb6Pd6 cuboctahedra, edges with twelve NbNb6Pd6 cuboctahedra, faces with six equivalent NbNb6Pd6 cuboctahedra, and faces with fifteen PdNb6Pd6 cuboctahedra. All Nb–Nb bond lengths are 2.87 Å. All Nb–Pd bond lengths are 2.88 Å. In the third Nb site, Nb is bonded to six equivalent Nb and six Pd atoms to form distorted NbNb6Pd6 cuboctahedra that share corners with five equivalent PdNb6Pd10 cuboctahedra, corners with twelve NbNb6Pd6 cuboctahedra, edges with ten PdNb6Pd6 cuboctahedra, edges with twelve NbNb6Pd6 cuboctahedra, faces with six equivalent NbNb6Pd6 cuboctahedra, and faces with fifteen PdNb6Pd6 cuboctahedra. All Nb–Nb bond lengths are 2.87 Å. All Nb–Pd bond lengths are 2.88 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six Nb and six equivalent Pd atoms to form distorted PdNb6Pd6 cuboctahedra that share corners with twelve PdNb6Pd6 cuboctahedra, edges with twelve NbNb6Pd6 cuboctahedra, edges with twelve PdNb6Pd6 cuboctahedra, faces with six equivalent PdNb6Pd6 cuboctahedra, and faces with twelve NbNb6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.87 Å. In the second Pd site, Pd is bonded to six Nb and ten equivalent Pd atoms to form distorted PdNb6Pd10 cuboctahedra that share corners with ten NbNb6Pd6 cuboctahedra, corners with twelve PdNb6Pd6 cuboctahedra, edges with eight NbNb6Pd6 cuboctahedra, edges with sixteen PdNb6Pd6 cuboctahedra, faces with sixteen equivalent PdNb6Pd10 cuboctahedra, and faces with eighteen NbNb6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.87–5.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2(PdRh)3 by Materials Project

U2(RhPd)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. U is bonded to six Rh and six Pd atoms to form UPd6Rh6 cuboctahedra that share corners with twelve equivalent UPd6Rh6 cuboctahedra, edges with twelve RhU4Pd6Rh2 cuboctahedra, edges with twelve PdU4Pd4Rh4 cuboctahedra, faces with six equivalent UPd6Rh6 cuboctahedra, faces with six RhU4Pd6Rh2 cuboctahedra, and faces with six PdU4Pd4Rh4 cuboctahedra. All U–Rh bond lengths are 2.84 Å. There are a spread of U–Pd bond distances ranging from 2.88–2.97 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent U, two equivalent Rh, and six Pd atoms to form distorted RhU4Pd6Rh2 cuboctahedra that share corners with twelve equivalent RhU4Pd6Rh2 cuboctahedra, edges with four equivalent RhU4Pd4Rh4 cuboctahedra, edges with eight equivalent UPd6Rh6 cuboctahedra, edges with twelve PdU4Pd4Rh4 cuboctahedra, faces with four equivalent UPd6Rh6 cuboctahedra, faces with six PdU4Pd4Rh4 cuboctahedra, and faces with eight RhU4Pd6Rh2 cuboctahedra. Both Rh–Rh bond lengths are 2.92 Å. There are four shorter (2.88 Å) and two longer (2.92 Å) Rh–Pd bond lengths. In the second Rh site, Rh is bonded to four equivalent U, four equivalent Rh, and four equivalent Pd atoms to form distorted RhU4Pd4Rh4 cuboctahedra that share corners with four equivalent RhU4Pd4Rh4 cuboctahedra, corners with eight equivalent PdU4Pd4Rh4 cuboctahedra, edges with eight equivalent UPd6Rh6 cuboctahedra, edges with eight equivalent RhU4Pd6Rh2 cuboctahedra, edges with eight equivalent PdU4Pd4Rh4 cuboctahedra, faces with four equivalent UPd6Rh6 cuboctahedra, faces with six PdU4Pd4Rh4 cuboctahedra, and faces with eight RhU4Pd6Rh2 cuboctahedra. All Rh–Pd bond lengths are 2.84 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent U, four equivalent Rh, and four equivalent Pd atoms to form distorted PdU4Pd4Rh4 cuboctahedra that share corners with four equivalent PdU4Pd4Rh4 cuboctahedra, corners with eight equivalent RhU4Pd4Rh4 cuboctahedra, edges with eight equivalent UPd6Rh6 cuboctahedra, edges with eight equivalent RhU4Pd6Rh2 cuboctahedra, edges with eight equivalent PdU4Rh8 cuboctahedra, faces with four equivalent UPd6Rh6 cuboctahedra, faces with six RhU4Pd6Rh2 cuboctahedra, and faces with eight PdU4Pd4Rh4 cuboctahedra. All Pd–Pd bond lengths are 2.84 Å. In the second Pd site, Pd is bonded to four equivalent U and eight Rh atoms to form PdU4Rh8 cuboctahedra that share corners with twelve PdU4Rh8 cuboctahedra, edges with eight equivalent UPd6Rh6 cuboctahedra, edges with eight equivalent RhU4Pd6Rh2 cuboctahedra, edges with eight equivalent PdU4Pd4Rh4 cuboctahedra, faces with four equivalent UPd6Rh6 cuboctahedra, faces with six PdU4Rh8 cuboctahedra, and faces with eight RhU4Pd6Rh2 cuboctahedra. In the third Pd site, Pd is bonded to four equivalent U, four equivalent Rh, and four equivalent Pd atoms to form PdU4Pd4Rh4 cuboctahedra that share corners with twelve PdU4Rh8 cuboctahedra, edges with eight equivalent UPd6Rh6 cuboctahedra, edges with sixteen RhU4Pd6Rh2 cuboctahedra, faces with four equivalent UPd6Rh6 cuboctahedra, faces with four equivalent RhU4Pd6Rh2 cuboctahedra, and faces with ten PdU4Pd4Rh4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Al11Pd3 by Materials Project

Ce2Pd3Al11 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of Ce–Al bond distances ranging from 3.25–3.54 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to four equivalent Pd and twelve Al atoms. All Ce–Pd bond lengths are 3.30 Å. There are four shorter (3.22 Å) and eight longer (3.49 Å) Ce–Al bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.54 Å) and four longer (2.62 Å) Pd–Al bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.55 Å) and four longer (2.57 Å) Pd–Al bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Ce and five Al atoms. There are one shorter (2.47 Å) and four longer (2.56 Å) Pd–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Ce and four Pd atoms to form a mixture of corner, edge, and face-sharing AlCe2Pd4 tetrahedra. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Ce, two equivalent Pd, and two equivalent Al atoms. Both Al–Al bond lengths are 2.64 Å. In the third Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Ce, two equivalent Pd, and two equivalent Al atoms. Both Al–Al bond lengths are 2.65 Å. In the fourth Al site, Al is bonded in a distorted water-like geometry to two equivalent Ce and two equivalent Pd atoms. In the fifth Al site, Al is bonded in a 9-coordinate geometry to four equivalent Ce and five Al atoms. The Al–Al bond length is 2.47 Å. In the sixth Al site, Al is bonded in a 9-coordinate geometry to four equivalent Ce and five Al atoms. In the seventh Al site, Al is bonded in a distorted single-bond geometry to four equivalent Ce and one Pd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdAu by Materials Project

AuPd crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six equivalent Pd and six Au atoms to form distorted PdPd6Au6 cuboctahedra that share corners with twelve PdPd6Au6 cuboctahedra, edges with twelve PdPd6Au6 cuboctahedra, edges with twelve AuPd6Au6 cuboctahedra, faces with six equivalent PdPd6Au6 cuboctahedra, and faces with twelve AuPd6Au6 cuboctahedra. All Pd–Pd bond lengths are 2.89 Å. All Pd–Au bond lengths are 2.86 Å. In the second Pd site, Pd is bonded to ten equivalent Pd and six Au atoms to form distorted PdPd10Au6 cuboctahedra that share corners with ten AuPd6Au6 cuboctahedra, corners with twelve PdPd6Au6 cuboctahedra, edges with eight AuPd6Au6 cuboctahedra, edges with sixteen PdPd6Au6 cuboctahedra, faces with sixteen equivalent PdPd10Au6 cuboctahedra, and faces with eighteen AuPd6Au6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.89–5.78 Å. All Pd–Au bond lengths are 2.86 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded to six equivalent Pd and six equivalent Au atoms to form distorted AuPd6Au6 cuboctahedra that share corners with twelve AuPd6Au6 cuboctahedra, edges with twelve equivalent PdPd6Au6 cuboctahedra, edges with twelve AuPd6Au6 cuboctahedra, faces with six equivalent AuPd6Au6 cuboctahedra, and faces with twelve equivalent PdPd6Au6 cuboctahedra. All Au–Au bond lengths are 2.89 Å. In the second Au site, Au is bonded to six Pd and six equivalent Au atoms to form distorted AuPd6Au6 cuboctahedra that share corners with five equivalent PdPd10Au6 cuboctahedra, corners with twelve AuPd6Au6 cuboctahedra, edges with ten PdPd6Au6 cuboctahedra, edges with twelve AuPd6Au6 cuboctahedra, faces with six equivalent AuPd6Au6 cuboctahedra, and faces with fifteen PdPd6Au6 cuboctahedra. All Au–Au bond lengths are 2.89 Å. In the third Au site, Au is bonded to six Pd and six equivalent Au atoms to form distorted AuPd6Au6 cuboctahedra that share corners with five equivalent PdPd10Au6 cuboctahedra, corners with twelve AuPd6Au6 cuboctahedra, edges with ten PdPd6Au6 cuboctahedra, edges with twelve AuPd6Au6 cuboctahedra, faces with six equivalent AuPd6Au6 cuboctahedra, and faces with fifteen PdPd6Au6 cuboctahedra. All Au–Pd bond lengths are 2.86 Å. All Au–Au bond lengths are 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrPd by Materials Project

PdCr crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Cr and six equivalent Pd atoms to form distorted CrCr6Pd6 cuboctahedra that share corners with twelve CrCr6Pd6 cuboctahedra, edges with twelve CrCr6Pd6 cuboctahedra, edges with twelve equivalent PdCr6Pd6 cuboctahedra, faces with six equivalent CrCr6Pd6 cuboctahedra, and faces with twelve equivalent PdCr6Pd6 cuboctahedra. All Cr–Cr bond lengths are 2.68 Å. All Cr–Pd bond lengths are 2.68 Å. In the second Cr site, Cr is bonded to six equivalent Cr and six Pd atoms to form distorted CrCr6Pd6 cuboctahedra that share corners with five equivalent PdCr6Pd10 cuboctahedra, corners with twelve CrCr6Pd6 cuboctahedra, edges with ten PdCr6Pd6 cuboctahedra, edges with twelve CrCr6Pd6 cuboctahedra, faces with six equivalent CrCr6Pd6 cuboctahedra, and faces with fifteen PdCr6Pd6 cuboctahedra. All Cr–Cr bond lengths are 2.68 Å. All Cr–Pd bond lengths are 2.68 Å. In the third Cr site, Cr is bonded to six equivalent Cr and six Pd atoms to form distorted CrCr6Pd6 cuboctahedra that share corners with five equivalent PdCr6Pd10 cuboctahedra, corners with twelve CrCr6Pd6 cuboctahedra, edges with ten PdCr6Pd6 cuboctahedra, edges with twelve CrCr6Pd6 cuboctahedra, faces with six equivalent CrCr6Pd6 cuboctahedra, and faces with fifteen PdCr6Pd6 cuboctahedra. All Cr–Cr bond lengths are 2.68 Å. All Cr–Pd bond lengths are 2.68 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six Cr and six equivalent Pd atoms to form distorted PdCr6Pd6 cuboctahedra that share corners with twelve PdCr6Pd6 cuboctahedra, edges with twelve CrCr6Pd6 cuboctahedra, edges with twelve PdCr6Pd6 cuboctahedra, faces with six equivalent PdCr6Pd6 cuboctahedra, and faces with twelve CrCr6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.68 Å. In the second Pd site, Pd is bonded to six Cr and ten equivalent Pd atoms to form distorted PdCr6Pd10 cuboctahedra that share corners with ten CrCr6Pd6 cuboctahedra, corners with twelve PdCr6Pd6 cuboctahedra, edges with eight CrCr6Pd6 cuboctahedra, edges with sixteen PdCr6Pd6 cuboctahedra, faces with sixteen equivalent PdCr6Pd10 cuboctahedra, and faces with eighteen CrCr6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.68–5.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2(PdRu)3 by Materials Project

Ta2(RuPd)3 is Uranium Silicide-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ta is bonded to six Ru and six Pd atoms to form TaPd6Ru6 cuboctahedra that share corners with four equivalent RuTa4Pd4 cuboctahedra, corners with twelve equivalent TaPd6Ru6 cuboctahedra, edges with two equivalent RuTa4Pd4 cuboctahedra, edges with twelve PdTa4Pd2Ru6 cuboctahedra, faces with six equivalent TaPd6Ru6 cuboctahedra, and faces with six PdTa4Pd2Ru6 cuboctahedra. There are a spread of Ta–Ru bond distances ranging from 2.71–2.78 Å. All Ta–Pd bond lengths are 2.81 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Ta and four equivalent Pd atoms to form distorted RuTa4Pd4 cuboctahedra that share corners with eight equivalent TaPd6Ru6 cuboctahedra, corners with sixteen PdTa4Pd2Ru6 cuboctahedra, edges with four equivalent TaPd6Ru6 cuboctahedra, edges with four equivalent RuTa4Pd4 cuboctahedra, edges with four equivalent PdTa4Pd2Ru6 cuboctahedra, and faces with two equivalent PdTa4Pd4Ru4 cuboctahedra. All Ru–Pd bond lengths are 2.74 Å. In the second Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Ta and eight Pd atoms. There are four shorter (2.78 Å) and four longer (2.81 Å) Ru–Pd bond lengths. In the third Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Ta and four equivalent Pd atoms. All Ru–Pd bond lengths are 2.78 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Ta, six Ru, and two equivalent Pd atoms to form distorted PdTa4Pd2Ru6 cuboctahedra that share corners with four equivalent RuTa4Pd4 cuboctahedra, corners with twelve equivalent PdTa4Pd2Ru6 cuboctahedra, edges with two equivalent RuTa4Pd4 cuboctahedra, edges with four equivalent PdTa4Pd4Ru4 cuboctahedra, edges with eight equivalent TaPd6Ru6 cuboctahedra, faces with four equivalent TaPd6Ru6 cuboctahedra, and faces with eight PdTa4Pd2Ru6 cuboctahedra. Both Pd–Pd bond lengths are 2.75 Å. In the second Pd site, Pd is bonded to four equivalent Ta, four equivalent Ru, and four equivalent Pd atoms to form distorted PdTa4Pd4Ru4 cuboctahedra that share corners with four equivalent PdTa4Pd4Ru4 cuboctahedra, corners with eight equivalent RuTa4Pd4 cuboctahedra, edges with eight equivalent TaPd6Ru6 cuboctahedra, edges with eight equivalent PdTa4Pd2Ru6 cuboctahedra, faces with two equivalent RuTa4Pd4 cuboctahedra, faces with four equivalent TaPd6Ru6 cuboctahedra, and faces with eight PdTa4Pd2Ru6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPd by Materials Project

PdCu crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six equivalent Pd and six Cu atoms to form distorted PdCu6Pd6 cuboctahedra that share corners with twelve PdCu6Pd6 cuboctahedra, edges with twelve PdCu6Pd6 cuboctahedra, edges with twelve CuCu6Pd6 cuboctahedra, faces with six equivalent PdCu6Pd6 cuboctahedra, and faces with twelve CuCu6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.74 Å. All Pd–Cu bond lengths are 2.65 Å. In the second Pd site, Pd is bonded to ten equivalent Pd and six Cu atoms to form distorted PdCu6Pd10 cuboctahedra that share corners with ten CuCu6Pd6 cuboctahedra, corners with twelve PdCu6Pd6 cuboctahedra, edges with eight CuCu6Pd6 cuboctahedra, edges with sixteen PdCu6Pd6 cuboctahedra, faces with sixteen equivalent PdCu6Pd10 cuboctahedra, and faces with eighteen CuCu6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.74–5.48 Å. All Pd–Cu bond lengths are 2.65 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six equivalent Pd and six equivalent Cu atoms to form distorted CuCu6Pd6 cuboctahedra that share corners with twelve CuCu6Pd6 cuboctahedra, edges with twelve equivalent PdCu6Pd6 cuboctahedra, edges with twelve CuCu6Pd6 cuboctahedra, faces with six equivalent CuCu6Pd6 cuboctahedra, and faces with twelve equivalent PdCu6Pd6 cuboctahedra. All Cu–Cu bond lengths are 2.74 Å. In the second Cu site, Cu is bonded to six Pd and six equivalent Cu atoms to form distorted CuCu6Pd6 cuboctahedra that share corners with five equivalent PdCu6Pd10 cuboctahedra, corners with twelve CuCu6Pd6 cuboctahedra, edges with ten PdCu6Pd6 cuboctahedra, edges with twelve CuCu6Pd6 cuboctahedra, faces with six equivalent CuCu6Pd6 cuboctahedra, and faces with fifteen PdCu6Pd6 cuboctahedra. All Cu–Pd bond lengths are 2.65 Å. All Cu–Cu bond lengths are 2.74 Å. In the third Cu site, Cu is bonded to six Pd and six equivalent Cu atoms to form distorted CuCu6Pd6 cuboctahedra that share corners with five equivalent PdCu6Pd10 cuboctahedra, corners with twelve CuCu6Pd6 cuboctahedra, edges with ten PdCu6Pd6 cuboctahedra, edges with twelve CuCu6Pd6 cuboctahedra, faces with six equivalent CuCu6Pd6 cuboctahedra, and faces with fifteen PdCu6Pd6 cuboctahedra. All Cu–Cu bond lengths are 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2(PdRh)3 by Materials Project

Ce2(RhPd)3 is Uranium Silicide-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ce is bonded to six Rh and six Pd atoms to form CePd6Rh6 cuboctahedra that share corners with twelve equivalent CePd6Rh6 cuboctahedra, edges with eight RhCe4Pd4Rh4 cuboctahedra, edges with twelve PdCe4Pd2Rh6 cuboctahedra, faces with four RhCe4Pd4Rh4 cuboctahedra, faces with six equivalent CePd6Rh6 cuboctahedra, and faces with six PdCe4Pd2Rh6 cuboctahedra. There are a spread of Ce–Rh bond distances ranging from 2.86–2.92 Å. All Ce–Pd bond lengths are 2.95 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Ce, four equivalent Rh, and four equivalent Pd atoms to form distorted RhCe4Pd4Rh4 cuboctahedra that share corners with four equivalent RhCe4Pd4Rh4 cuboctahedra, corners with eight equivalent PdCe4Pd4Rh4 cuboctahedra, edges with eight equivalent CePd6Rh6 cuboctahedra, edges with eight equivalent RhCe4Pd8 cuboctahedra, edges with eight equivalent PdCe4Pd2Rh6 cuboctahedra, faces with four equivalent CePd6Rh6 cuboctahedra, faces with four equivalent RhCe4Pd4Rh4 cuboctahedra, and faces with six PdCe4Pd2Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.94 Å. All Rh–Pd bond lengths are 2.89 Å. In the second Rh site, Rh is bonded to four equivalent Ce and eight Pd atoms to form RhCe4Pd8 cuboctahedra that share corners with four equivalent RhCe4Pd8 cuboctahedra, edges with eight equivalent CePd6Rh6 cuboctahedra, edges with eight equivalent RhCe4Pd4Rh4 cuboctahedra, edges with eight equivalent PdCe4Pd2Rh6 cuboctahedra, faces with four equivalent CePd6Rh6 cuboctahedra, faces with four equivalent RhCe4Pd8 cuboctahedra, and faces with eight PdCe4Pd2Rh6 cuboctahedra. There are four shorter (2.92 Å) and four longer (2.94 Å) Rh–Pd bond lengths. In the third Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Ce, four equivalent Rh, and four equivalent Pd atoms. All Rh–Pd bond lengths are 2.92 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Ce, six Rh, and two equivalent Pd atoms to form distorted PdCe4Pd2Rh6 cuboctahedra that share corners with twelve equivalent PdCe4Pd2Rh6 cuboctahedra, edges with four equivalent PdCe4Pd4Rh4 cuboctahedra, edges with eight equivalent CePd6Rh6 cuboctahedra, edges with eight RhCe4Pd4Rh4 cuboctahedra, faces with four equivalent CePd6Rh6 cuboctahedra, faces with four RhCe4Pd4Rh4 cuboctahedra, and faces with eight PdCe4Pd2Rh6 cuboctahedra. Both Pd–Pd bond lengths are 2.89 Å. In the second Pd site, Pd is bonded to four equivalent Ce, four equivalent Rh, and four equivalent Pd atoms to form distorted PdCe4Pd4Rh4 cuboctahedra that share corners with four equivalent PdCe4Pd4Rh4 cuboctahedra, corners with eight equivalent RhCe4Pd4Rh4 cuboctahedra, edges with eight equivalent CePd6Rh6 cuboctahedra, edges with eight equivalent PdCe4Pd2Rh6 cuboctahedra, faces with four equivalent CePd6Rh6 cuboctahedra, faces with six RhCe4Pd4Rh4 cuboctahedra, and faces with eight PdCe4Pd2Rh6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrPd by Materials Project

PdIr is Copper-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Ir and six equivalent Pd atoms to form IrIr6Pd6 cuboctahedra that share corners with twelve IrIr6Pd6 cuboctahedra, edges with twelve IrIr6Pd6 cuboctahedra, edges with twelve equivalent PdIr6Pd6 cuboctahedra, faces with six equivalent IrIr6Pd6 cuboctahedra, and faces with twelve equivalent PdIr6Pd6 cuboctahedra. All Ir–Ir bond lengths are 2.76 Å. All Ir–Pd bond lengths are 2.76 Å. In the second Ir site, Ir is bonded to six equivalent Ir and six Pd atoms to form IrIr6Pd6 cuboctahedra that share corners with five equivalent PdIr6Pd10 cuboctahedra, corners with twelve IrIr6Pd6 cuboctahedra, edges with ten PdIr6Pd6 cuboctahedra, edges with twelve IrIr6Pd6 cuboctahedra, faces with six equivalent IrIr6Pd6 cuboctahedra, and faces with fifteen PdIr6Pd6 cuboctahedra. All Ir–Ir bond lengths are 2.76 Å. All Ir–Pd bond lengths are 2.76 Å. In the third Ir site, Ir is bonded to six equivalent Ir and six Pd atoms to form IrIr6Pd6 cuboctahedra that share corners with five equivalent PdIr6Pd10 cuboctahedra, corners with twelve IrIr6Pd6 cuboctahedra, edges with ten PdIr6Pd6 cuboctahedra, edges with twelve IrIr6Pd6 cuboctahedra, faces with six equivalent IrIr6Pd6 cuboctahedra, and faces with fifteen PdIr6Pd6 cuboctahedra. All Ir–Ir bond lengths are 2.76 Å. All Ir–Pd bond lengths are 2.76 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six Ir and six equivalent Pd atoms to form PdIr6Pd6 cuboctahedra that share corners with twelve PdIr6Pd6 cuboctahedra, edges with twelve IrIr6Pd6 cuboctahedra, edges with twelve PdIr6Pd6 cuboctahedra, faces with six equivalent PdIr6Pd6 cuboctahedra, and faces with twelve IrIr6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.76 Å. In the second Pd site, Pd is bonded to six Ir and ten equivalent Pd atoms to form PdIr6Pd10 cuboctahedra that share corners with ten IrIr6Pd6 cuboctahedra, corners with twelve PdIr6Pd6 cuboctahedra, edges with eight IrIr6Pd6 cuboctahedra, edges with sixteen PdIr6Pd6 cuboctahedra, faces with sixteen equivalent PdIr6Pd10 cuboctahedra, and faces with eighteen IrIr6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.76–5.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2InSbPd4 by Materials Project

Mn2Pd4InSb is Heusler-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight Pd and three equivalent Sb atoms. There are a spread of Mn–Pd bond distances ranging from 2.76–2.82 Å. All Mn–Sb bond lengths are 3.24 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent In, and one Sb atom. All Pd–In bond lengths are 2.79 Å. The Pd–Sb bond length is 2.78 Å. In the second Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Mn, one In, and three equivalent Sb atoms. The Pd–In bond length is 2.79 Å. All Pd–Sb bond lengths are 2.79 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent In, and one Sb atom. All Pd–In bond lengths are 2.79 Å. The Pd–Sb bond length is 2.78 Å. In is bonded in a body-centered cubic geometry to eight Pd atoms. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2(PdRh)3 by Materials Project

Zr2(RhPd)3 is Uranium Silicide-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Zr is bonded to six Rh and six Pd atoms to form ZrPd6Rh6 cuboctahedra that share corners with twelve equivalent ZrPd6Rh6 cuboctahedra, edges with twelve RhZr4Pd4Rh4 cuboctahedra, edges with twelve PdZr4Pd2Rh6 cuboctahedra, faces with six equivalent ZrPd6Rh6 cuboctahedra, faces with six RhZr4Pd4Rh4 cuboctahedra, and faces with six PdZr4Pd2Rh6 cuboctahedra. There are a spread of Zr–Rh bond distances ranging from 2.80–2.84 Å. All Zr–Pd bond lengths are 2.85 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Zr, four equivalent Rh, and four equivalent Pd atoms to form distorted RhZr4Pd4Rh4 cuboctahedra that share corners with four equivalent RhZr4Pd4Rh4 cuboctahedra, corners with eight equivalent PdZr4Pd4Rh4 cuboctahedra, edges with eight equivalent ZrPd6Rh6 cuboctahedra, edges with eight equivalent RhZr4Pd8 cuboctahedra, edges with eight equivalent PdZr4Pd2Rh6 cuboctahedra, faces with four equivalent ZrPd6Rh6 cuboctahedra, faces with six PdZr4Pd2Rh6 cuboctahedra, and faces with eight RhZr4Pd4Rh4 cuboctahedra. All Rh–Rh bond lengths are 2.85 Å. All Rh–Pd bond lengths are 2.82 Å. In the second Rh site, Rh is bonded to four equivalent Zr and eight Pd atoms to form RhZr4Pd8 cuboctahedra that share corners with twelve RhZr4Pd8 cuboctahedra, edges with eight equivalent ZrPd6Rh6 cuboctahedra, edges with eight equivalent RhZr4Pd4Rh4 cuboctahedra, edges with eight equivalent PdZr4Pd2Rh6 cuboctahedra, faces with four equivalent ZrPd6Rh6 cuboctahedra, faces with six RhZr4Pd8 cuboctahedra, and faces with eight PdZr4Pd2Rh6 cuboctahedra. There are four shorter (2.84 Å) and four longer (2.85 Å) Rh–Pd bond lengths. In the third Rh site, Rh is bonded to four equivalent Zr, four equivalent Rh, and four equivalent Pd atoms to form distorted RhZr4Pd4Rh4 cuboctahedra that share corners with twelve RhZr4Pd8 cuboctahedra, edges with eight equivalent ZrPd6Rh6 cuboctahedra, edges with sixteen PdZr4Pd2Rh6 cuboctahedra, faces with four equivalent ZrPd6Rh6 cuboctahedra, faces with four equivalent PdZr4Pd2Rh6 cuboctahedra, and faces with ten RhZr4Pd4Rh4 cuboctahedra. All Rh–Pd bond lengths are 2.83 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Zr, six Rh, and two equivalent Pd atoms to form distorted PdZr4Pd2Rh6 cuboctahedra that share corners with twelve equivalent PdZr4Pd2Rh6 cuboctahedra, edges with four equivalent PdZr4Pd4Rh4 cuboctahedra, edges with eight equivalent ZrPd6Rh6 cuboctahedra, edges with twelve RhZr4Pd4Rh4 cuboctahedra, faces with four equivalent ZrPd6Rh6 cuboctahedra, faces with six RhZr4Pd4Rh4 cuboctahedra, and faces with eight PdZr4Pd2Rh6 cuboctahedra. Both Pd–Pd bond lengths are 2.82 Å. In the second Pd site, Pd is bonded to four equivalent Zr, four equivalent Rh, and four equivalent Pd atoms to form distorted PdZr4Pd4Rh4 cuboctahedra that share corners with four equivalent PdZr4Pd4Rh4 cuboctahedra, corners with eight equivalent RhZr4Pd4Rh4 cuboctahedra, edges with eight equivalent ZrPd6Rh6 cuboctahedra, edges with eight equivalent RhZr4Pd4Rh4 cuboctahedra, edges with eight equivalent PdZr4Pd2Rh6 cuboctahedra, faces with four equivalent ZrPd6Rh6 cuboctahedra, faces with six RhZr4Pd4Rh4 cuboctahedra, and faces with eight PdZr4Pd2Rh6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoPd by Materials Project

PdCo crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Co and six equivalent Pd atoms to form distorted CoCo6Pd6 cuboctahedra that share corners with twelve CoCo6Pd6 cuboctahedra, edges with twelve CoCo6Pd6 cuboctahedra, edges with twelve equivalent PdCo6Pd6 cuboctahedra, faces with six equivalent CoCo6Pd6 cuboctahedra, and faces with twelve equivalent PdCo6Pd6 cuboctahedra. All Co–Co bond lengths are 2.69 Å. All Co–Pd bond lengths are 2.65 Å. In the second Co site, Co is bonded to six equivalent Co and six Pd atoms to form distorted CoCo6Pd6 cuboctahedra that share corners with five equivalent PdCo6Pd10 cuboctahedra, corners with twelve CoCo6Pd6 cuboctahedra, edges with ten PdCo6Pd6 cuboctahedra, edges with twelve CoCo6Pd6 cuboctahedra, faces with six equivalent CoCo6Pd6 cuboctahedra, and faces with fifteen PdCo6Pd6 cuboctahedra. All Co–Co bond lengths are 2.69 Å. All Co–Pd bond lengths are 2.65 Å. In the third Co site, Co is bonded to six equivalent Co and six Pd atoms to form distorted CoCo6Pd6 cuboctahedra that share corners with five equivalent PdCo6Pd10 cuboctahedra, corners with twelve CoCo6Pd6 cuboctahedra, edges with ten PdCo6Pd6 cuboctahedra, edges with twelve CoCo6Pd6 cuboctahedra, faces with six equivalent CoCo6Pd6 cuboctahedra, and faces with fifteen PdCo6Pd6 cuboctahedra. All Co–Co bond lengths are 2.69 Å. All Co–Pd bond lengths are 2.65 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six Co and six equivalent Pd atoms to form distorted PdCo6Pd6 cuboctahedra that share corners with twelve PdCo6Pd6 cuboctahedra, edges with twelve CoCo6Pd6 cuboctahedra, edges with twelve PdCo6Pd6 cuboctahedra, faces with six equivalent PdCo6Pd6 cuboctahedra, and faces with twelve CoCo6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.69 Å. In the second Pd site, Pd is bonded to six Co and ten equivalent Pd atoms to form distorted PdCo6Pd10 cuboctahedra that share corners with ten CoCo6Pd6 cuboctahedra, corners with twelve PdCo6Pd6 cuboctahedra, edges with eight CoCo6Pd6 cuboctahedra, edges with sixteen PdCo6Pd6 cuboctahedra, faces with sixteen equivalent PdCo6Pd10 cuboctahedra, and faces with eighteen CoCo6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.69–5.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce8Pd24Pb by Materials Project

Ce8Pd24Pb crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to twelve Pd atoms to form distorted CePd12 cuboctahedra that share corners with twelve equivalent CePd12 cuboctahedra, edges with six equivalent PdCe4Pd8 cuboctahedra, faces with three equivalent PdCe4Pd8 cuboctahedra, faces with six equivalent CePd12 cuboctahedra, and a faceface with one PbPd6 octahedra. There are a spread of Ce–Pd bond distances ranging from 3.02–3.05 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Ce and two equivalent Pd atoms. Both Pd–Pd bond lengths are 2.94 Å. In the second Pd site, Pd is bonded to four equivalent Ce and eight Pd atoms to form distorted PdCe4Pd8 cuboctahedra that share edges with eight equivalent CePd12 cuboctahedra, faces with four equivalent CePd12 cuboctahedra, and faces with six equivalent PdCe4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.95 Å. In the third Pd site, Pd is bonded in a 5-coordinate geometry to four equivalent Ce and one Pb atom. The Pd–Pb bond length is 2.74 Å. Pb is bonded to six equivalent Pd atoms to form PbPd6 octahedra that share faces with eight equivalent CePd12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnPd2 by Materials Project

Pd2Zn crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Pd and four equivalent Zn atoms. All Pd–Pd bond lengths are 2.80 Å. All Pd–Zn bond lengths are 2.59 Å. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Pd–Zn bond lengths are 2.68 Å. In the third Pd site, Pd is bonded in a 8-coordinate geometry to twelve Pd and two equivalent Zn atoms. All Pd–Pd bond lengths are 3.06 Å. Both Pd–Zn bond lengths are 3.20 Å. Zn is bonded in a body-centered cubic geometry to nine Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce8InPd24 by Materials Project

Ce8Pd24In crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to twelve Pd atoms to form CePd12 cuboctahedra that share corners with twelve equivalent CePd12 cuboctahedra, faces with six equivalent CePd12 cuboctahedra, and a faceface with one InPd6 octahedra. There are a spread of Ce–Pd bond distances ranging from 3.01–3.05 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Ce and two equivalent Pd atoms. Both Pd–Pd bond lengths are 2.94 Å. In the second Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ce and eight Pd atoms. All Pd–Pd bond lengths are 2.94 Å. In the third Pd site, Pd is bonded in a 5-coordinate geometry to four equivalent Ce and one In atom. The Pd–In bond length is 2.67 Å. In is bonded to six equivalent Pd atoms to form InPd6 octahedra that share faces with eight equivalent CePd12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiPd by Materials Project

PdNi crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six equivalent Pd and six Ni atoms to form distorted PdNi6Pd6 cuboctahedra that share corners with twelve PdNi6Pd6 cuboctahedra, edges with twelve PdNi6Pd6 cuboctahedra, edges with twelve NiNi6Pd6 cuboctahedra, faces with six equivalent PdNi6Pd6 cuboctahedra, and faces with twelve NiNi6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.70 Å. All Pd–Ni bond lengths are 2.64 Å. In the second Pd site, Pd is bonded to ten equivalent Pd and six Ni atoms to form distorted PdNi6Pd10 cuboctahedra that share corners with ten NiNi6Pd6 cuboctahedra, corners with twelve PdNi6Pd6 cuboctahedra, edges with eight NiNi6Pd6 cuboctahedra, edges with sixteen PdNi6Pd6 cuboctahedra, faces with sixteen equivalent PdNi6Pd10 cuboctahedra, and faces with eighteen NiNi6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.70–5.40 Å. All Pd–Ni bond lengths are 2.64 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Pd and six equivalent Ni atoms to form distorted NiNi6Pd6 cuboctahedra that share corners with twelve NiNi6Pd6 cuboctahedra, edges with twelve equivalent PdNi6Pd6 cuboctahedra, edges with twelve NiNi6Pd6 cuboctahedra, faces with six equivalent NiNi6Pd6 cuboctahedra, and faces with twelve equivalent PdNi6Pd6 cuboctahedra. All Ni–Ni bond lengths are 2.70 Å. In the second Ni site, Ni is bonded to six Pd and six equivalent Ni atoms to form distorted NiNi6Pd6 cuboctahedra that share corners with five equivalent PdNi6Pd10 cuboctahedra, corners with twelve NiNi6Pd6 cuboctahedra, edges with ten PdNi6Pd6 cuboctahedra, edges with twelve NiNi6Pd6 cuboctahedra, faces with six equivalent NiNi6Pd6 cuboctahedra, and faces with fifteen PdNi6Pd6 cuboctahedra. All Ni–Pd bond lengths are 2.64 Å. All Ni–Ni bond lengths are 2.70 Å. In the third Ni site, Ni is bonded to six Pd and six equivalent Ni atoms to form distorted NiNi6Pd6 cuboctahedra that share corners with five equivalent PdNi6Pd10 cuboctahedra, corners with twelve NiNi6Pd6 cuboctahedra, edges with ten PdNi6Pd6 cuboctahedra, edges with twelve NiNi6Pd6 cuboctahedra, faces with six equivalent NiNi6Pd6 cuboctahedra, and faces with fifteen PdNi6Pd6 cuboctahedra. All Ni–Ni bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Mo6PdN2 by Materials Project

Mo6Fe3PdN2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Pd, and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.67–2.85 Å. The Mo–Pd bond length is 2.83 Å. Both Mo–N bond lengths are 2.10 Å. In the second Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Pd, and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.67–2.94 Å. There are one shorter (2.79 Å) and one longer (2.80 Å) Mo–Pd bond lengths. There are one shorter (2.10 Å) and one longer (2.11 Å) Mo–N bond lengths. In the third Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Pd, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.64–2.81 Å. The Mo–Pd bond length is 2.82 Å. Both Mo–N bond lengths are 2.10 Å. In the fourth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Pd, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.75–2.91 Å. There are one shorter (2.83 Å) and one longer (2.85 Å) Mo–Pd bond lengths. There are one shorter (2.09 Å) and one longer (2.11 Å) Mo–N bond lengths. In the fifth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Pd, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.69–3.10 Å. There are one shorter (2.81 Å) and one longer (2.83 Å) Mo–Pd bond lengths. There are one shorter (2.09 Å) and one longer (2.10 Å) Mo–N bond lengths. In the sixth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Pd, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.71–2.80 Å. The Mo–Pd bond length is 2.85 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Mo–N bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to nine Mo and three Fe atoms to form FeFe3Mo9 cuboctahedra that share corners with four equivalent PdFe3Mo9 cuboctahedra, corners with six FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with four FeFe3Mo9 cuboctahedra, faces with four equivalent PdFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.43 Å. In the second Fe site, Fe is bonded to nine Mo, two equivalent Fe, and one Pd atom to form distorted FeFe2Mo9Pd cuboctahedra that share corners with five equivalent PdFe3Mo9 cuboctahedra, corners with six FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent PdFe3Mo9 cuboctahedra, faces with four FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. The Fe–Pd bond length is 2.59 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to nine Mo, one Fe, and two equivalent Pd atoms. There are one shorter (2.57 Å) and one longer (2.58 Å) Fe–Pd bond lengths. Pd is bonded to nine Mo and three Fe atoms to form distorted PdFe3Mo9 cuboctahedra that share corners with two equivalent PdFe3Mo9 cuboctahedra, corners with nine FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent PdFe3Mo9 cuboctahedra, faces with six FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. There are two inequivalent N sites. In the first N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, an edgeedge with one PdFe3Mo9 cuboctahedra, edges with three FeFe3Mo9 cuboctahedra, faces with two equivalent PdFe3Mo9 cuboctahedra, and faces with four FeFe3Mo9 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–27°. In the second N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, edges with two equivalent PdFe3Mo9 cuboctahedra, edges with three FeFe3Mo9 cuboctahedra, faces with two equivalent PdFe3Mo9 cuboctahedra, and faces with four FeFe3Mo9 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–27°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd7Se4 by Materials Project

Pd7Se4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted T-shaped geometry to three Se atoms. There are a spread of Pd–Se bond distances ranging from 2.48–2.54 Å. In the second Pd site, Pd is bonded in a 3-coordinate geometry to four Se atoms. There are a spread of Pd–Se bond distances ranging from 2.49–2.89 Å. In the third Pd site, Pd is bonded in a distorted linear geometry to two Se atoms. There are one shorter (2.44 Å) and one longer (2.45 Å) Pd–Se bond lengths. In the fourth Pd site, Pd is bonded in a distorted square co-planar geometry to four Se atoms. There are a spread of Pd–Se bond distances ranging from 2.59–2.75 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to five Pd atoms. In the second Se site, Se is bonded in a 6-coordinate geometry to six Pd atoms. In the third Se site, Se is bonded in a 6-coordinate geometry to six Pd atoms.

36 MATERIALS SCIENCE↗