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DOE OSTI2020

Materials Data on PrGa3Pd by Materials Project

PrPdGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Pd and twelve Ga atoms. All Pr–Pd bond lengths are 3.45 Å. There are eight shorter (3.26 Å) and four longer (3.45 Å) Pr–Ga bond lengths. Pd is bonded to four equivalent Pr and eight Ga atoms to form distorted PdPr4Ga8 cuboctahedra that share corners with four equivalent GaPr4Ga4Pd4 cuboctahedra, corners with twelve equivalent PdPr4Ga8 cuboctahedra, edges with two equivalent GaPr4Ga4Pd4 cuboctahedra, faces with four equivalent PdPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Pd4 cuboctahedra. There are four shorter (2.58 Å) and four longer (3.01 Å) Pd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to four equivalent Pr, two equivalent Pd, and three Ga atoms. There are one shorter (2.50 Å) and two longer (2.58 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Pr, four equivalent Pd, and four equivalent Ga atoms to form GaPr4Ga4Pd4 cuboctahedra that share corners with four equivalent PdPr4Ga8 cuboctahedra, corners with twelve equivalent GaPr4Ga4Pd4 cuboctahedra, edges with two equivalent PdPr4Ga8 cuboctahedra, faces with four equivalent PdPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGe2PdRh by Materials Project

LaRhPdGe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to four equivalent Rh, four equivalent Pd, and eight Ge atoms. All La–Rh bond lengths are 3.40 Å. All La–Pd bond lengths are 3.28 Å. There are four shorter (3.34 Å) and four longer (3.35 Å) La–Ge bond lengths. Rh is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Rh–Ge bond lengths are 2.52 Å. Pd is bonded in a 9-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.52 Å) and four longer (2.56 Å) Pd–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Pd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Rh, and one Pd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyPd2 by Materials Project

DyPd2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded to eight equivalent Pd atoms to form distorted edge-sharing DyPd8 hexagonal bipyramids. All Dy–Pd bond lengths are 2.89 Å. Pd is bonded in a 8-coordinate geometry to four equivalent Dy and four equivalent Pd atoms. All Pd–Pd bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnPPd by Materials Project

MnPdP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mn is bonded in a 11-coordinate geometry to six equivalent Pd and five P atoms. There are two shorter (2.79 Å) and four longer (2.92 Å) Mn–Pd bond lengths. There are one shorter (2.59 Å) and four longer (2.66 Å) Mn–P bond lengths. Pd is bonded in a 10-coordinate geometry to six equivalent Mn and four P atoms. There are two shorter (2.39 Å) and two longer (2.48 Å) Pd–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six equivalent Mn and three equivalent Pd atoms. In the second P site, P is bonded in a 3-coordinate geometry to three equivalent Mn and six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoPd2 by Materials Project

HoPd2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded to eight equivalent Pd atoms to form distorted edge-sharing HoPd8 hexagonal bipyramids. All Ho–Pd bond lengths are 2.88 Å. Pd is bonded in a 8-coordinate geometry to four equivalent Ho and four equivalent Pd atoms. All Pd–Pd bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2PdO6 by Materials Project

Na2PdO6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.71 Å. Pd is bonded to six O atoms to form PdO6 octahedra that share corners with four ONa2PdO tetrahedra. There are two shorter (1.89 Å) and four longer (2.11 Å) Pd–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to two equivalent Na, one Pd, and one O atom to form distorted ONa2PdO tetrahedra that share a cornercorner with one PdO6 octahedra, corners with five ONa2PdO tetrahedra, and edges with two equivalent ONa2PdO tetrahedra. The corner-sharing octahedral tilt angles are 66°. The O–O bond length is 1.37 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one Pd atom. In the third O site, O is bonded to two equivalent Na, one Pd, and one O atom to form distorted ONa2PdO tetrahedra that share a cornercorner with one PdO6 octahedra, corners with five ONa2PdO tetrahedra, and edges with two equivalent ONa2PdO tetrahedra. The corner-sharing octahedral tilt angles are 66°. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one Pd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoPdRu2 by Materials Project

MoRu2Pd is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo and six equivalent Ru atoms to form MoMo6Ru6 cuboctahedra that share corners with six equivalent MoMo6Ru6 cuboctahedra, corners with twelve equivalent PdPd6Ru6 cuboctahedra, edges with six equivalent MoMo6Ru6 cuboctahedra, edges with twelve equivalent RuMo3Pd3Ru6 cuboctahedra, faces with two equivalent PdPd6Ru6 cuboctahedra, faces with six equivalent MoMo6Ru6 cuboctahedra, and faces with twelve equivalent RuMo3Pd3Ru6 cuboctahedra. All Mo–Mo bond lengths are 2.77 Å. All Mo–Ru bond lengths are 2.68 Å. Ru is bonded to three equivalent Mo, six equivalent Ru, and three equivalent Pd atoms to form RuMo3Pd3Ru6 cuboctahedra that share corners with eighteen equivalent RuMo3Pd3Ru6 cuboctahedra, edges with six equivalent MoMo6Ru6 cuboctahedra, edges with six equivalent RuMo3Pd3Ru6 cuboctahedra, edges with six equivalent PdPd6Ru6 cuboctahedra, faces with six equivalent MoMo6Ru6 cuboctahedra, faces with six equivalent PdPd6Ru6 cuboctahedra, and faces with eight equivalent RuMo3Pd3Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.77 Å. All Ru–Pd bond lengths are 2.80 Å. Pd is bonded to six equivalent Ru and six equivalent Pd atoms to form PdPd6Ru6 cuboctahedra that share corners with six equivalent PdPd6Ru6 cuboctahedra, corners with twelve equivalent MoMo6Ru6 cuboctahedra, edges with six equivalent PdPd6Ru6 cuboctahedra, edges with twelve equivalent RuMo3Pd3Ru6 cuboctahedra, faces with two equivalent MoMo6Ru6 cuboctahedra, faces with six equivalent PdPd6Ru6 cuboctahedra, and faces with twelve equivalent RuMo3Pd3Ru6 cuboctahedra. All Pd–Pd bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3PdAu4 by Materials Project

PdAu4Cu3 is Tetraauricupride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded to four equivalent Pd and eight equivalent Au atoms to form a mixture of distorted face and corner-sharing PdPd4Au8 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. All Pd–Au bond lengths are 2.85 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to four equivalent Pd and four equivalent Cu atoms. All Au–Cu bond lengths are 2.69 Å. In the second Au site, Au is bonded in a distorted body-centered cubic geometry to eight Cu atoms. There are four shorter (2.73 Å) and four longer (2.74 Å) Au–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted body-centered cubic geometry to eight Au atoms. In the second Cu site, Cu is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAl3Pd by Materials Project

CePdAl3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Pd and twelve Al atoms. All Ce–Pd bond lengths are 3.46 Å. There are eight shorter (3.22 Å) and four longer (3.46 Å) Ce–Al bond lengths. Pd is bonded to four equivalent Ce and eight Al atoms to form distorted PdCe4Al8 tetrahedra that share corners with four equivalent AlCe4Al4Pd4 cuboctahedra, corners with twelve equivalent PdCe4Al8 tetrahedra, edges with two equivalent AlCe4Al4Pd4 cuboctahedra, faces with four equivalent AlCe4Al4Pd4 cuboctahedra, and faces with four equivalent PdCe4Al8 tetrahedra. There are four shorter (2.57 Å) and four longer (2.96 Å) Pd–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to four equivalent Ce, two equivalent Pd, and three Al atoms. There are one shorter (2.54 Å) and two longer (2.57 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four equivalent Ce, four equivalent Pd, and four equivalent Al atoms to form AlCe4Al4Pd4 cuboctahedra that share corners with twelve equivalent AlCe4Al4Pd4 cuboctahedra, corners with four equivalent PdCe4Al8 tetrahedra, edges with two equivalent PdCe4Al8 tetrahedra, faces with four equivalent AlCe4Al4Pd4 cuboctahedra, and faces with four equivalent PdCe4Al8 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Ge43Pd3 by Materials Project

Ba8Pd3Ge43 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.42–3.74 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to ten Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.63–3.92 Å. In the third Ba site, Ba is bonded in a 12-coordinate geometry to two equivalent Pd and ten Ge atoms. Both Ba–Pd bond lengths are 3.85 Å. There are a spread of Ba–Ge bond distances ranging from 3.62–3.89 Å. Pd is bonded to two equivalent Ba and four Ge atoms to form PdBa2Ge4 tetrahedra that share corners with two equivalent PdBa2Ge4 tetrahedra and corners with four equivalent GeBa4Ge4 tetrahedra. All Pd–Ge bond lengths are 2.45 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded to four Ba and four Ge atoms to form distorted GeBa4Ge4 tetrahedra that share corners with four equivalent PdBa2Ge4 tetrahedra and corners with four equivalent GeBa4Ge4 tetrahedra. All Ge–Ge bond lengths are 2.58 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.48 Å) and three longer (2.54 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.54 Å) and three longer (2.56 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.52–2.57 Å. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.50–2.58 Å. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms. The Ge–Ge bond length is 2.60 Å. In the seventh Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Pd, and three Ge atoms. The Ge–Ge bond length is 2.62 Å. In the eighth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Pd, and three Ge atoms. In the ninth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrPPd by Materials Project

CrPdP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Cr is bonded in a 11-coordinate geometry to six equivalent Pd and five P atoms. There are two shorter (2.81 Å) and four longer (2.87 Å) Cr–Pd bond lengths. There are one shorter (2.53 Å) and four longer (2.67 Å) Cr–P bond lengths. Pd is bonded in a 10-coordinate geometry to six equivalent Cr and four P atoms. There are two shorter (2.37 Å) and two longer (2.50 Å) Pd–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six equivalent Cr and three equivalent Pd atoms. In the second P site, P is bonded in a 3-coordinate geometry to three equivalent Cr and six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PdO4 by Materials Project

K2PdO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.76–2.98 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.23 Å. Pd is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Pd–O bond distances ranging from 1.88–1.92 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four K and one Pd atom. In the second O site, O is bonded to four K and one Pd atom to form distorted corner-sharing OK4Pd trigonal bipyramids. In the third O site, O is bonded in a 1-coordinate geometry to four K and one Pd atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three K and one Pd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Pd by Materials Project

Nb2Pd crystallizes in the orthorhombic Fmmm space group. The structure is two-dimensional and consists of two Nb2Pd sheets oriented in the (0, 0, 1) direction. Nb is bonded in a 12-coordinate geometry to four equivalent Pd atoms. There are two shorter (2.81 Å) and two longer (3.03 Å) Nb–Pd bond lengths. Pd is bonded to eight equivalent Nb and four equivalent Pd atoms to form a mixture of distorted corner and face-sharing PdNb8Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrAsPd by Materials Project

PrPdAs is hexagonal omega structure-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr is bonded to six equivalent Pd and six equivalent As atoms to form a mixture of edge and face-sharing PrAs6Pd6 cuboctahedra. There are a spread of Pr–Pd bond distances ranging from 3.21–3.28 Å. There are a spread of Pr–As bond distances ranging from 3.21–3.35 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Pd atoms. All Pd–Pd bond lengths are 2.62 Å. As is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent As atoms. There are two shorter (2.54 Å) and one longer (2.78 Å) As–As bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Pd3Se2 by Materials Project

Pd3Tl2Se2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pd is bonded in a 6-coordinate geometry to four Tl and two equivalent Se atoms. There are two shorter (2.95 Å) and two longer (3.09 Å) Pd–Tl bond lengths. Both Pd–Se bond lengths are 2.48 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent Pd and two equivalent Se atoms to form corner-sharing TlPd6Se2 hexagonal bipyramids. Both Tl–Se bond lengths are 3.34 Å. In the second Tl site, Tl is bonded in a distorted hexagonal planar geometry to six equivalent Pd atoms. Se is bonded in a 4-coordinate geometry to three equivalent Pd and one Tl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnPd3 by Materials Project

Pd3Mn is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn is bonded to twelve equivalent Pd atoms to form MnPd12 cuboctahedra that share corners with six equivalent MnPd12 cuboctahedra, corners with twelve equivalent PdMn4Pd8 cuboctahedra, edges with eighteen equivalent PdMn4Pd8 cuboctahedra, faces with eight equivalent MnPd12 cuboctahedra, and faces with twelve equivalent PdMn4Pd8 cuboctahedra. There are six shorter (2.77 Å) and six longer (2.79 Å) Mn–Pd bond lengths. Pd is bonded to four equivalent Mn and eight equivalent Pd atoms to form distorted PdMn4Pd8 cuboctahedra that share corners with four equivalent MnPd12 cuboctahedra, corners with fourteen equivalent PdMn4Pd8 cuboctahedra, edges with six equivalent MnPd12 cuboctahedra, edges with twelve equivalent PdMn4Pd8 cuboctahedra, faces with four equivalent MnPd12 cuboctahedra, and faces with sixteen equivalent PdMn4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.77–2.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu11PdN4 by Materials Project

PdCu11N4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded in a linear geometry to four equivalent Cu and two N atoms. All Pd–Cu bond lengths are 2.67 Å. There is one shorter (1.94 Å) and one longer (1.96 Å) Pd–N bond length. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.57 Å. There is one shorter (1.80 Å) and one longer (2.10 Å) Cu–N bond length. In the second Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.70 Å. There is one shorter (1.83 Å) and one longer (1.88 Å) Cu–N bond length. In the third Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.68 Å. There is one shorter (1.76 Å) and one longer (1.95 Å) Cu–N bond length. In the fourth Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.75 Å. There is one shorter (1.81 Å) and one longer (1.89 Å) Cu–N bond length. In the fifth Cu site, Cu is bonded in a 1-coordinate geometry to one Pd and seven Cu atoms. There are six inequivalent N sites. In the first N site, N is bonded to two equivalent Pd and four equivalent Cu atoms to form corner-sharing NCu4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to two equivalent Pd and four equivalent Cu atoms to form corner-sharing NCu4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded in a linear geometry to two equivalent Cu atoms. In the fourth N site, N is bonded in an octahedral geometry to six Cu atoms. In the fifth N site, N is bonded in a square co-planar geometry to four Cu atoms. In the sixth N site, N is bonded in a linear geometry to two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPd by Materials Project

BaPd crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded in a 6-coordinate geometry to six equivalent Pd atoms. All Ba–Pd bond lengths are 3.28 Å. Pd is bonded in a distorted body-centered cubic geometry to six equivalent Ba and two equivalent Pd atoms. Both Pd–Pd bond lengths are 2.83 Å.

36 MATERIALS SCIENCE↗