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DOE OSTI2020

Materials Data on EuGe3Pd by Materials Project

EuPdGe3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to four equivalent Pd and twelve Ge atoms. All Eu–Pd bond lengths are 3.51 Å. There are a spread of Eu–Ge bond distances ranging from 3.30–3.49 Å. Pd is bonded in a 5-coordinate geometry to four equivalent Eu and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.51 Å) Pd–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Eu, two equivalent Pd, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.73 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to four equivalent Eu, one Pd, and four equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoPd3 by Materials Project

Pd3Co is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Co is bonded to twelve equivalent Pd atoms to form CoPd12 cuboctahedra that share corners with twelve equivalent CoPd12 cuboctahedra, edges with twenty-four equivalent PdCo4Pd8 cuboctahedra, faces with six equivalent CoPd12 cuboctahedra, and faces with twelve equivalent PdCo4Pd8 cuboctahedra. All Co–Pd bond lengths are 2.74 Å. Pd is bonded to four equivalent Co and eight equivalent Pd atoms to form PdCo4Pd8 cuboctahedra that share corners with twelve equivalent PdCo4Pd8 cuboctahedra, edges with eight equivalent CoPd12 cuboctahedra, edges with sixteen equivalent PdCo4Pd8 cuboctahedra, faces with four equivalent CoPd12 cuboctahedra, and faces with fourteen equivalent PdCo4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd3(PbSe)2 by Materials Project

Pd3(PbSe)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pd is bonded in a distorted linear geometry to four Pb and two equivalent Se atoms. There are two shorter (3.03 Å) and two longer (3.04 Å) Pd–Pb bond lengths. Both Pd–Se bond lengths are 2.48 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six equivalent Pd and two equivalent Se atoms to form corner-sharing PbPd6Se2 hexagonal bipyramids. Both Pb–Se bond lengths are 3.18 Å. In the second Pb site, Pb is bonded in a hexagonal planar geometry to six equivalent Pd atoms. Se is bonded in a 4-coordinate geometry to three equivalent Pd and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCu4Pd by Materials Project

GdPdCu4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Gd is bonded in a 3-coordinate geometry to three equivalent Pd and thirteen Cu atoms. All Gd–Pd bond lengths are 2.95 Å. There are a spread of Gd–Cu bond distances ranging from 2.99–3.18 Å. Pd is bonded to three equivalent Gd and nine Cu atoms to form a mixture of edge and corner-sharing PdGd3Cu9 cuboctahedra. There are a spread of Pd–Cu bond distances ranging from 2.56–2.95 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Gd, two equivalent Pd, and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–3.08 Å. In the second Cu site, Cu is bonded in a 7-coordinate geometry to four equivalent Gd, three equivalent Pd, and nine equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H15PdRuN9O11 by Materials Project

Pd(NO2)4RuN5H13O2H2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two water molecules, two Pd(NO2)4 clusters, and two RuN5H13O2 clusters. In one of the Pd(NO2)4 clusters, Pd4+ is bonded in a square co-planar geometry to four N+0.33- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Pd–N bond lengths. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to one Pd4+ and two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the second N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to one Pd4+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In one of the Pd(NO2)4 clusters, Pd4+ is bonded in a square co-planar geometry to four N+0.33- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Pd–N bond lengths. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to one Pd4+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. In the second N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to one Pd4+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In each RuN5H13O2 cluster, Ru6+ is bonded in an octahedral geometry to five N+0.33- and one O2- atom. There is one shorter (1.75 Å) and four longer (2.13 Å) Ru–N bond length. The Ru–O bond length is 1.99 Å. There are five inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to one Ru6+ and one O2- atom. The N–O bond length is 1.17 Å. In the second N+0.33- site, N+0.33- is bonded in a trigonal non-coplanar geometry to one Ru6+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Ru6+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fourth N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Ru6+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fifth N+0.33- site, N+0.33- is bonded in a trigonal non-coplanar geometry to one Ru6+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ru6+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuPd2 by Materials Project

EuPd2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eight equivalent Pd atoms. All Eu–Pd bond lengths are 3.04 Å. Pd is bonded in a 8-coordinate geometry to four equivalent Eu and four equivalent Pd atoms. All Pd–Pd bond lengths are 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmCu4Pd by Materials Project

SmCu4Pd crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm is bonded in a 3-coordinate geometry to three equivalent Pd and thirteen Cu atoms. All Sm–Pd bond lengths are 2.92 Å. There are a spread of Sm–Cu bond distances ranging from 3.00–3.16 Å. Pd is bonded to three equivalent Sm and nine Cu atoms to form a mixture of edge and corner-sharing PdSm3Cu9 cuboctahedra. There are a spread of Pd–Cu bond distances ranging from 2.58–2.99 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Sm, two equivalent Pd, and six Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.48–2.81 Å. In the second Cu site, Cu is bonded in a 7-coordinate geometry to four equivalent Sm, three equivalent Pd, and six equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuGa3Pd by Materials Project

EuPdGa3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu is bonded in a 6-coordinate geometry to five equivalent Pd and twelve Ga atoms. There are a spread of Eu–Pd bond distances ranging from 3.29–3.67 Å. There are a spread of Eu–Ga bond distances ranging from 3.15–3.45 Å. Pd is bonded in a 5-coordinate geometry to five equivalent Eu and five Ga atoms. There are one shorter (2.50 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 1-coordinate geometry to four equivalent Eu, one Pd, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.66 Å. In the second Ga site, Ga is bonded in a distorted L-shaped geometry to four equivalent Eu, two equivalent Pd, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoPd by Materials Project

PdMo is Magnesium-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 Pd atoms to form MoMo6Pd6 cuboctahedra that share corners with eighteen equivalent MoMo6Pd6 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with twelve equivalent PdMo6Pd6 cuboctahedra, faces with eight equivalent MoMo6Pd6 cuboctahedra, and faces with twelve equivalent PdMo6Pd6 cuboctahedra. All Mo–Mo bond lengths are 2.79 Å. All Mo–Pd bond lengths are 2.80 Å. Pd is bonded to six equivalent Mo and six equivalent Pd atoms to form PdMo6Pd6 cuboctahedra that share corners with eighteen equivalent PdMo6Pd6 cuboctahedra, edges with six equivalent PdMo6Pd6 cuboctahedra, edges with twelve equivalent MoMo6Pd6 cuboctahedra, faces with eight equivalent PdMo6Pd6 cuboctahedra, and faces with twelve equivalent MoMo6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAsPd by Materials Project

MnPdAs 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 As atoms. There are two shorter (2.89 Å) and four longer (3.04 Å) Mn–Pd bond lengths. There are one shorter (2.72 Å) and four longer (2.76 Å) Mn–As bond lengths. Pd is bonded in a 10-coordinate geometry to six equivalent Mn and four As atoms. There are two shorter (2.50 Å) and two longer (2.56 Å) Pd–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six equivalent Mn and three equivalent Pd atoms. In the second As site, As is bonded in a 9-coordinate geometry to three equivalent Mn and six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuPd by Materials Project

PuPd is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pu is bonded in a 7-coordinate geometry to seven equivalent Pd atoms. There are a spread of Pu–Pd bond distances ranging from 2.98–3.12 Å. Pd is bonded in a 9-coordinate geometry to seven equivalent Pu and two equivalent Pd atoms. Both Pd–Pd bond lengths are 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAsPd by Materials Project

CePdAs crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent As atoms. There are a spread of Ce–Pd bond distances ranging from 2.98–3.43 Å. There are a spread of Ce–As bond distances ranging from 3.11–3.29 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Pd atoms. There are two shorter (2.66 Å) and one longer (2.69 Å) Pd–Pd bond lengths. As is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent As atoms. There are two shorter (2.62 Å) and one longer (2.63 Å) As–As bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(Sn2Pd)2 by Materials Project

CePd2Sn4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to four equivalent Pd and ten Sn atoms. All Ce–Pd bond lengths are 3.53 Å. There are a spread of Ce–Sn bond distances ranging from 3.40–3.55 Å. Pd is bonded in a 6-coordinate geometry to two equivalent Ce and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.74–2.82 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Ce, two equivalent Pd, and two Sn atoms. There are one shorter (2.87 Å) and one longer (3.03 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 6-coordinate geometry to one Ce, four equivalent Pd, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgPd by Materials Project

PdAg crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pd is bonded to six equivalent Pd and six equivalent Ag atoms to form PdAg6Pd6 cuboctahedra that share corners with eighteen equivalent PdAg6Pd6 cuboctahedra, edges with six equivalent PdAg6Pd6 cuboctahedra, edges with twelve equivalent AgAg6Pd6 cuboctahedra, faces with eight equivalent PdAg6Pd6 cuboctahedra, and faces with twelve equivalent AgAg6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.86 Å. All Pd–Ag bond lengths are 2.87 Å. Ag is bonded to six equivalent Pd and six equivalent Ag atoms to form AgAg6Pd6 cuboctahedra that share corners with eighteen equivalent AgAg6Pd6 cuboctahedra, edges with six equivalent AgAg6Pd6 cuboctahedra, edges with twelve equivalent PdAg6Pd6 cuboctahedra, faces with eight equivalent AgAg6Pd6 cuboctahedra, and faces with twelve equivalent PdAg6Pd6 cuboctahedra. All Ag–Ag bond lengths are 2.86 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaPd2 by Materials Project

LaPd2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to eight equivalent Pd atoms. All La–Pd bond lengths are 3.00 Å. Pd is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Pd atoms. All Pd–Pd bond lengths are 2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoPd2 by Materials Project

MoPd2 is alpha La-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Mo is bonded to two equivalent Mo and ten equivalent Pd atoms to form MoMo2Pd10 cuboctahedra that share corners with two equivalent MoMo2Pd10 cuboctahedra, corners with ten equivalent PdMo5Pd7 cuboctahedra, edges with twelve equivalent MoMo2Pd10 cuboctahedra, edges with twelve equivalent PdMo5Pd7 cuboctahedra, faces with four equivalent MoMo2Pd10 cuboctahedra, and faces with fourteen equivalent PdMo5Pd7 cuboctahedra. Both Mo–Mo bond lengths are 2.78 Å. All Mo–Pd bond lengths are 2.78 Å. Pd is bonded to five equivalent Mo and seven equivalent Pd atoms to form PdMo5Pd7 cuboctahedra that share corners with five equivalent MoMo2Pd10 cuboctahedra, corners with seven equivalent PdMo5Pd7 cuboctahedra, edges with six equivalent MoMo2Pd10 cuboctahedra, edges with eighteen equivalent PdMo5Pd7 cuboctahedra, faces with seven equivalent MoMo2Pd10 cuboctahedra, and faces with eleven equivalent PdMo5Pd7 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.75–2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdRu by Materials Project

PdRu is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ru is bonded to six equivalent Ru and six equivalent Pd atoms to form RuPd6Ru6 cuboctahedra that share corners with eighteen equivalent RuPd6Ru6 cuboctahedra, edges with six equivalent RuPd6Ru6 cuboctahedra, edges with twelve equivalent PdPd6Ru6 cuboctahedra, faces with eight equivalent RuPd6Ru6 cuboctahedra, and faces with twelve equivalent PdPd6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.75 Å. All Ru–Pd bond lengths are 2.74 Å. Pd is bonded to six equivalent Ru and six equivalent Pd atoms to form PdPd6Ru6 cuboctahedra that share corners with eighteen equivalent PdPd6Ru6 cuboctahedra, edges with six equivalent PdPd6Ru6 cuboctahedra, edges with twelve equivalent RuPd6Ru6 cuboctahedra, faces with eight equivalent PdPd6Ru6 cuboctahedra, and faces with twelve equivalent RuPd6Ru6 cuboctahedra. All Pd–Pd bond lengths are 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbPd2 by Materials Project

TbPd2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded to eight equivalent Pd atoms to form distorted edge-sharing TbPd8 hexagonal bipyramids. All Tb–Pd bond lengths are 2.90 Å. Pd is bonded in a 8-coordinate geometry to four equivalent Tb and four equivalent Pd atoms. All Pd–Pd bond lengths are 2.80 Å.

36 MATERIALS SCIENCE↗