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DOE OSTI2020

Materials Data on ZrAlPd by Materials Project

PdZrAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, five Pd, and seven Al atoms. There are one shorter (3.22 Å) and two longer (3.27 Å) Zr–Zr bond lengths. There are a spread of Zr–Pd bond distances ranging from 2.97–3.18 Å. There are five shorter (3.13 Å) and two longer (3.17 Å) Zr–Al bond lengths. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Pd, and five Al atoms. The Zr–Zr bond length is 3.07 Å. There are a spread of Zr–Pd bond distances ranging from 3.06–3.12 Å. There are a spread of Zr–Al bond distances ranging from 3.07–3.16 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to six Zr and six Al atoms to form distorted PdZr6Al6 cuboctahedra that share corners with four equivalent AlZr6Al2Pd4 cuboctahedra, corners with fourteen PdZr6Al6 cuboctahedra, edges with six PdZr6Al6 cuboctahedra, faces with four equivalent PdZr6Al2Pd4 cuboctahedra, and faces with six equivalent AlZr6Al2Pd4 cuboctahedra. There are a spread of Pd–Al bond distances ranging from 2.60–2.73 Å. In the second Pd site, Pd is bonded to six Zr, four Pd, and two equivalent Al atoms to form distorted PdZr6Al2Pd4 cuboctahedra that share corners with four equivalent AlZr6Al2Pd4 cuboctahedra, corners with eight PdZr6Al6 cuboctahedra, edges with two equivalent PdZr6Al2Pd4 cuboctahedra, faces with six equivalent AlZr6Al2Pd4 cuboctahedra, and faces with ten PdZr6Al6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.64–2.74 Å. Both Pd–Al bond lengths are 2.59 Å. In the third Pd site, Pd is bonded to six Zr, four equivalent Pd, and two equivalent Al atoms to form distorted PdZr6Al2Pd4 cuboctahedra that share corners with four equivalent AlZr6Al2Pd4 cuboctahedra, corners with six PdZr6Al6 cuboctahedra, edges with six PdZr6Al6 cuboctahedra, faces with six equivalent AlZr6Al2Pd4 cuboctahedra, and faces with eight equivalent PdZr6Al2Pd4 cuboctahedra. Both Pd–Al bond lengths are 2.61 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Zr, four Pd, and two equivalent Al atoms to form distorted AlZr6Al2Pd4 cuboctahedra that share corners with eight PdZr6Al6 cuboctahedra, edges with six equivalent AlZr6Al2Pd4 cuboctahedra, faces with two equivalent AlZr6Al2Pd4 cuboctahedra, and faces with twelve PdZr6Al6 cuboctahedra. Both Al–Al bond lengths are 2.71 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Zr, two equivalent Pd, and four Al atoms. There are one shorter (2.59 Å) and one longer (2.81 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Pd8Se by Materials Project

Pd8In2Se 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 to eight Pd and four equivalent In atoms to form distorted PdIn4Pd8 cuboctahedra that share corners with four equivalent PdIn4Pd8 cuboctahedra, edges with eight equivalent PdIn4Pd8 cuboctahedra, edges with eight equivalent InPd12 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with twelve PdIn4Pd8 cuboctahedra. There are four shorter (2.86 Å) and four longer (2.88 Å) Pd–Pd bond lengths. All Pd–In bond lengths are 2.84 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to two equivalent Pd, two equivalent In, and two equivalent Se atoms. Both Pd–Pd bond lengths are 2.86 Å. Both Pd–In bond lengths are 2.87 Å. Both Pd–Se bond lengths are 2.57 Å. In the third Pd site, Pd is bonded to eight Pd and four equivalent In atoms to form PdIn4Pd8 cuboctahedra that share corners with eight equivalent PdIn4Pd8 cuboctahedra, edges with four equivalent InPd12 cuboctahedra, edges with eight equivalent PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with nine PdIn4Pd8 cuboctahedra. All Pd–In bond lengths are 2.88 Å. In is bonded to twelve Pd atoms to form InPd12 cuboctahedra that share corners with eight equivalent InPd12 cuboctahedra, edges with twelve PdIn4Pd8 cuboctahedra, faces with five equivalent InPd12 cuboctahedra, and faces with eight PdIn4Pd8 cuboctahedra. Se is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H29Pd3S3N9O10 by Materials Project

PdN4H12PdH9S(NO)3PdH6S2(NO3)2H2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two water molecules, two PdH6S2(NO3)2 clusters, two PdH9S(NO)3 clusters, and two PdN4H12 clusters. In each PdH6S2(NO3)2 cluster, Pd+2.67+ is bonded in a rectangular see-saw-like geometry to two N+1.22- and two S2- atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Pd–N bond lengths. There are one shorter (2.30 Å) and one longer (2.31 Å) Pd–S bond lengths. There are two inequivalent N+1.22- sites. In the first N+1.22- site, N+1.22- is bonded in a trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N+1.22- site, N+1.22- is bonded in a trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.52 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In each PdH9S(NO)3 cluster, Pd+2.67+ is bonded in a rectangular see-saw-like geometry to three N+1.22- and one S2- atom. There are a spread of Pd–N bond distances ranging from 2.08–2.13 Å. The Pd–S bond length is 2.27 Å. There are three inequivalent N+1.22- sites. In the first N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. In the third N+1.22- site, N+1.22- is bonded in a trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. S2- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three O2- atoms. There is one shorter (1.50 Å) and two longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In each PdN4H12 cluster, Pd+2.67+ is bonded in a rectangular see-saw-like geometry to four N+1.22- atoms. There are a spread of Pd–N bond distances ranging from 2.06–2.08 Å. There are four inequivalent N+1.22- sites. In the first N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. In the second N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the third N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fourth N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2CdPd3 by Materials Project

Yb2Pd3Cd is Heusler-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a body-centered cubic geometry to eight Pd atoms. There are two shorter (2.89 Å) and six longer (2.93 Å) Yb–Pd bond lengths. In the second Yb site, Yb is bonded in a distorted body-centered cubic geometry to eight Pd atoms. There are a spread of Yb–Pd bond distances ranging from 2.83–3.09 Å. In the third Yb site, Yb is bonded in a body-centered cubic geometry to eight Pd atoms. There are two shorter (2.95 Å) and six longer (2.96 Å) Yb–Pd bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four Yb and four equivalent Cd atoms. There are one shorter (2.86 Å) and three longer (2.96 Å) Pd–Cd bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to seven Yb and one Cd atom. The Pd–Cd bond length is 2.90 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to five Yb and three equivalent Cd atoms. All Pd–Cd bond lengths are 2.94 Å. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to seven Yb and one Cd atom. The Pd–Cd bond length is 2.90 Å. Cd is bonded in a distorted body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfAlPd by Materials Project

HfPdAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Hf, five Pd, and seven Al atoms. There are one shorter (3.20 Å) and two longer (3.24 Å) Hf–Hf bond lengths. There are a spread of Hf–Pd bond distances ranging from 2.95–3.15 Å. There are a spread of Hf–Al bond distances ranging from 3.10–3.14 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven Pd, and five Al atoms. The Hf–Hf bond length is 3.07 Å. There are two shorter (3.04 Å) and five longer (3.08 Å) Hf–Pd bond lengths. There are a spread of Hf–Al bond distances ranging from 3.04–3.13 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to six Hf and six Al atoms to form distorted PdHf6Al6 cuboctahedra that share corners with four equivalent AlHf6Al2Pd4 cuboctahedra, corners with fourteen PdHf6Al6 cuboctahedra, edges with six PdHf6Al6 cuboctahedra, faces with four equivalent PdHf6Al2Pd4 cuboctahedra, and faces with six equivalent AlHf6Al2Pd4 cuboctahedra. There are a spread of Pd–Al bond distances ranging from 2.58–2.71 Å. In the second Pd site, Pd is bonded to six Hf, four Pd, and two equivalent Al atoms to form distorted PdHf6Al2Pd4 cuboctahedra that share corners with four equivalent AlHf6Al2Pd4 cuboctahedra, corners with eight PdHf6Al6 cuboctahedra, edges with two equivalent PdHf6Al2Pd4 cuboctahedra, faces with six equivalent AlHf6Al2Pd4 cuboctahedra, and faces with ten PdHf6Al6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.62–2.71 Å. Both Pd–Al bond lengths are 2.58 Å. In the third Pd site, Pd is bonded to six Hf, four equivalent Pd, and two equivalent Al atoms to form distorted PdHf6Al2Pd4 cuboctahedra that share corners with four equivalent AlHf6Al2Pd4 cuboctahedra, corners with six PdHf6Al6 cuboctahedra, edges with six PdHf6Al6 cuboctahedra, faces with six equivalent AlHf6Al2Pd4 cuboctahedra, and faces with eight equivalent PdHf6Al2Pd4 cuboctahedra. Both Pd–Al bond lengths are 2.59 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Hf, four Pd, and two equivalent Al atoms to form distorted AlHf6Al2Pd4 cuboctahedra that share corners with eight PdHf6Al6 cuboctahedra, edges with six equivalent AlHf6Al2Pd4 cuboctahedra, faces with two equivalent AlHf6Al2Pd4 cuboctahedra, and faces with twelve PdHf6Al6 cuboctahedra. Both Al–Al bond lengths are 2.68 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Hf, two equivalent Pd, and four Al atoms. There are one shorter (2.58 Å) and one longer (2.77 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFePd6 by Materials Project

MnFePd6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded to twelve Pd atoms to form MnPd12 cuboctahedra that share corners with four equivalent MnPd12 cuboctahedra, corners with eight equivalent FePd12 cuboctahedra, edges with twenty-four PdFe4Pd8 cuboctahedra, faces with two equivalent FePd12 cuboctahedra, faces with four equivalent MnPd12 cuboctahedra, and faces with twelve PdMn4Pd8 cuboctahedra. There are four shorter (2.77 Å) and eight longer (2.79 Å) Mn–Pd bond lengths. Fe is bonded to twelve Pd atoms to form FePd12 cuboctahedra that share corners with four equivalent FePd12 cuboctahedra, corners with eight equivalent MnPd12 cuboctahedra, edges with twenty-four PdMn4Pd8 cuboctahedra, faces with two equivalent MnPd12 cuboctahedra, faces with four equivalent FePd12 cuboctahedra, and faces with twelve PdFe4Pd8 cuboctahedra. There are eight shorter (2.76 Å) and four longer (2.77 Å) Fe–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Fe and eight equivalent Pd atoms to form PdFe4Pd8 cuboctahedra that share corners with twelve PdFe4Pd8 cuboctahedra, edges with eight equivalent MnPd12 cuboctahedra, edges with sixteen equivalent PdMn2Fe2Pd8 cuboctahedra, faces with four equivalent FePd12 cuboctahedra, and faces with fourteen PdFe4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.76 Å. In the second Pd site, Pd is bonded to four equivalent Mn and eight equivalent Pd atoms to form distorted PdMn4Pd8 cuboctahedra that share corners with twelve PdFe4Pd8 cuboctahedra, edges with eight equivalent FePd12 cuboctahedra, edges with sixteen equivalent PdMn2Fe2Pd8 cuboctahedra, faces with four equivalent MnPd12 cuboctahedra, and faces with fourteen PdFe4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.79 Å. In the third Pd site, Pd is bonded to two equivalent Mn, two equivalent Fe, and eight Pd atoms to form distorted PdMn2Fe2Pd8 cuboctahedra that share corners with twelve equivalent PdMn2Fe2Pd8 cuboctahedra, edges with four equivalent MnPd12 cuboctahedra, edges with four equivalent FePd12 cuboctahedra, edges with sixteen PdFe4Pd8 cuboctahedra, faces with two equivalent MnPd12 cuboctahedra, faces with two equivalent FePd12 cuboctahedra, and faces with fourteen PdFe4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbPd6Se by Materials Project

Pd6SbSe crystallizes in the trigonal R-3m 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 eight Pd, three equivalent Sb, and three equivalent Se atoms. There are a spread of Pd–Pd bond distances ranging from 2.76–2.80 Å. All Pd–Sb bond lengths are 3.19 Å. All Pd–Se bond lengths are 3.23 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Pd, three equivalent Sb, and one Se atom. All Pd–Sb bond lengths are 2.79 Å. The Pd–Se bond length is 2.75 Å. In the third Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Pd, one Sb, and three equivalent Se atoms. The Pd–Sb bond length is 2.80 Å. All Pd–Se bond lengths are 2.77 Å. Sb is bonded in a distorted body-centered cubic geometry to fourteen Pd atoms. Se is bonded in a body-centered cubic geometry to fourteen Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2In13Pd6 by Materials Project

Yb2Pd6In13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Yb is bonded in a 10-coordinate geometry to four Pd and eleven In atoms. There are two shorter (3.31 Å) and two longer (3.35 Å) Yb–Pd bond lengths. There are a spread of Yb–In bond distances ranging from 3.26–3.52 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Pd–In bond distances ranging from 2.71–3.05 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Yb and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.78–2.87 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Yb and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.76–2.85 Å. There are seven inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to three equivalent Yb, four Pd, and five In atoms. There are four shorter (3.24 Å) and one longer (3.29 Å) In–In bond lengths. In the second In site, In is bonded in a 4-coordinate geometry to one Yb, four Pd, and one In atom. In the third In site, In is bonded in a 5-coordinate geometry to one Yb and five Pd atoms. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Yb and three Pd atoms. In the fifth In site, In is bonded in a 12-coordinate geometry to two equivalent Yb and three Pd atoms. In the sixth In site, In is bonded in a distorted trigonal non-coplanar geometry to one Yb, three Pd, and two equivalent In atoms. In the seventh In site, In is bonded in a distorted linear geometry to two equivalent Yb and two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er14(InPd)3 by Materials Project

Er14(PdIn)3 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are seven inequivalent Er sites. In the first Er site, Er is bonded in a 1-coordinate geometry to one Pd and three In atoms. The Er–Pd bond length is 2.77 Å. There are one shorter (3.25 Å) and two longer (3.55 Å) Er–In bond lengths. In the second Er site, Er is bonded in a 3-coordinate geometry to one Pd and two In atoms. The Er–Pd bond length is 3.43 Å. There are one shorter (3.12 Å) and one longer (3.33 Å) Er–In bond lengths. In the third Er site, Er is bonded in a distorted L-shaped geometry to one Er, two Pd, and two In atoms. The Er–Er bond length is 3.61 Å. There are one shorter (2.83 Å) and one longer (2.89 Å) Er–Pd bond lengths. There are one shorter (3.45 Å) and one longer (3.56 Å) Er–In bond lengths. In the fourth Er site, Er is bonded in a 4-coordinate geometry to ten Er, two equivalent Pd, and two equivalent In atoms. There are a spread of Er–Er bond distances ranging from 3.47–3.63 Å. Both Er–Pd bond lengths are 3.50 Å. Both Er–In bond lengths are 3.38 Å. In the fifth Er site, Er is bonded in a distorted linear geometry to four equivalent Er and two equivalent In atoms. Both Er–In bond lengths are 3.26 Å. In the sixth Er site, Er is bonded in a 3-coordinate geometry to two equivalent Er, three equivalent Pd, and three In atoms. There are one shorter (2.77 Å) and two longer (2.90 Å) Er–Pd bond lengths. There are one shorter (3.12 Å) and two longer (3.37 Å) Er–In bond lengths. In the seventh Er site, Er is bonded in a distorted bent 150 degrees geometry to four equivalent Er, two equivalent Pd, and two equivalent In atoms. Both Er–Pd bond lengths are 2.82 Å. Both Er–In bond lengths are 3.67 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to eight Er atoms. In the second Pd site, Pd is bonded in a 6-coordinate geometry to eight Er and one In atom. The Pd–In bond length is 3.07 Å. There are two inequivalent In sites. In the first In site, In is bonded to eleven Er and one In atom to form a mixture of corner and face-sharing InEr11In cuboctahedra. The In–In bond length is 3.11 Å. In the second In site, In is bonded in a 12-coordinate geometry to ten Er and two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdInPd by Materials Project

NdPdIn crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 4-coordinate geometry to four Pd and six In atoms. There are a spread of Nd–Pd bond distances ranging from 2.96–2.98 Å. There are a spread of Nd–In bond distances ranging from 3.33–3.39 Å. In the second Nd site, Nd is bonded in a 4-coordinate geometry to four Pd and six In atoms. There are one shorter (2.96 Å) and three longer (2.98 Å) Nd–Pd bond lengths. There are a spread of Nd–In bond distances ranging from 3.34–3.40 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to four Pd and six In atoms. There are three shorter (2.97 Å) and one longer (2.98 Å) Nd–Pd bond lengths. There are a spread of Nd–In bond distances ranging from 3.33–3.39 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Nd and three In atoms. There are a spread of Pd–In bond distances ranging from 3.12–3.15 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Nd and six In atoms. There are a spread of Pd–In bond distances ranging from 3.13–3.21 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to three Nd and six In atoms. There are a spread of Pd–In bond distances ranging from 3.16–3.20 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to six Nd and five Pd atoms. In the second In site, In is bonded in a 11-coordinate geometry to six Nd and five Pd atoms. In the third In site, In is bonded in a 11-coordinate geometry to six Nd and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3H3Pd by Materials Project

K3PdH3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to one Pd and five H atoms. The K–Pd bond length is 3.18 Å. There are a spread of K–H bond distances ranging from 2.72–2.85 Å. In the second K site, K is bonded to one Pd and four H atoms to form distorted KH4Pd trigonal bipyramids that share corners with two equivalent PdK4H2 octahedra and a cornercorner with one KH4Pd trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. The K–Pd bond length is 3.10 Å. There are two shorter (2.66 Å) and two longer (2.70 Å) K–H bond lengths. In the third K site, K is bonded in a 5-coordinate geometry to one Pd and four H atoms. The K–Pd bond length is 3.47 Å. There are a spread of K–H bond distances ranging from 2.75–3.05 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a linear geometry to two equivalent H atoms. Both Pd–H bond lengths are 1.69 Å. In the second Pd site, Pd is bonded to four K and two equivalent H atoms to form PdK4H2 octahedra that share corners with ten HK6 octahedra. The corner-sharing octahedra tilt angles range from 0–77°. Both Pd–H bond lengths are 1.69 Å. In the third Pd site, Pd is bonded to four equivalent K and two equivalent H atoms to form PdK4H2 octahedra that share corners with eight equivalent HK6 octahedra, corners with two equivalent KH4Pd trigonal bipyramids, and edges with two equivalent HK5Pd octahedra. The corner-sharing octahedra tilt angles range from 83–85°. Both Pd–H bond lengths are 1.68 Å. There are four inequivalent H sites. In the first H site, H is bonded to five K and one Pd atom to form HK5Pd octahedra that share a cornercorner with one PdK4H2 octahedra, corners with five HK5Pd octahedra, edges with two equivalent PdK4H2 octahedra, and faces with two equivalent HK6 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second H site, H is bonded in a 1-coordinate geometry to four equivalent K and one Pd atom. In the third H site, H is bonded in a distorted trigonal planar geometry to two K and one Pd atom. In the fourth H site, H is bonded to six K atoms to form HK6 octahedra that share corners with six PdK4H2 octahedra, corners with eight HK5Pd octahedra, and a faceface with one HK5Pd octahedra. The corner-sharing octahedra tilt angles range from 18–85°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3Pd8Se9 by Materials Project

Pd8Hg3Se9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded to one Hg and five Se atoms to form distorted PdHgSe5 octahedra that share a cornercorner with one SeHgPd3 tetrahedra and edges with two equivalent PdHgSe5 octahedra. The Pd–Hg bond length is 2.89 Å. There are four shorter (2.55 Å) and one longer (2.65 Å) Pd–Se bond lengths. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two Hg and four Se atoms. There are one shorter (2.85 Å) and one longer (2.98 Å) Pd–Hg bond lengths. There are a spread of Pd–Se bond distances ranging from 2.53–2.58 Å. In the third Pd site, Pd is bonded in a 6-coordinate geometry to one Hg and five Se atoms. The Pd–Hg bond length is 2.76 Å. There are a spread of Pd–Se bond distances ranging from 2.53–3.04 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 5-coordinate geometry to four Pd and one Se atom. The Hg–Se bond length is 2.65 Å. In the second Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Pd atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to four 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 to four Pd atoms to form distorted SePd4 trigonal pyramids that share corners with three equivalent SeHgPd3 tetrahedra, corners with three equivalent SePd4 trigonal pyramids, and edges with two equivalent SePd4 trigonal pyramids. In the fourth Se site, Se is bonded to three Pd and one Hg atom to form SeHgPd3 tetrahedra that share a cornercorner with one PdHgSe5 octahedra and corners with six equivalent SePd4 trigonal pyramids. The corner-sharing octahedral tilt angles are 76°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd5(N9Cl5)2 by Materials Project

Pd3(N5Cl)2(Pd(NCl)4)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is two-dimensional and consists of four Pd(NCl)4 clusters and two Pd3(N5Cl)2 sheets oriented in the (0, 0, 1) direction. In each Pd(NCl)4 cluster, Pd+3.20+ is bonded in a distorted trigonal pyramidal geometry to four N+0.33- atoms. There are two shorter (1.90 Å) and two longer (2.13 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 single-bond geometry to one Pd+3.20+ atom. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Pd+3.20+ and two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.75 Å. Cl1- is bonded in a single-bond geometry to one N+0.33- atom. In each Pd3(N5Cl)2 sheet, there are two inequivalent Pd+3.20+ sites. In the first Pd+3.20+ site, Pd+3.20+ is bonded in a distorted square co-planar geometry to four equivalent N+0.33- atoms. All Pd–N bond lengths are 1.96 Å. In the second Pd+3.20+ site, Pd+3.20+ is bonded in a distorted octahedral geometry to five N+0.33- and one Cl1- atom. There are a spread of Pd–N bond distances ranging from 1.84–2.08 Å. The Pd–Cl bond length is 2.52 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Pd+3.20+ atom. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two Pd+3.20+ atoms. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Pd+3.20+ atom. Cl1- is bonded in a 1-coordinate geometry to one Pd+3.20+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSnPd2 by Materials Project

Pd2CuSn crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Pd, four equivalent Cu, and four Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with twelve equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent PdCu2Sn4Pd6 cuboctahedra, edges with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight SnCu4Pd8 cuboctahedra, faces with four equivalent CuCu2Sn4Pd6 cuboctahedra, faces with four SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.88 Å. All Pd–Cu bond lengths are 2.76 Å. There are a spread of Pd–Sn bond distances ranging from 2.70–2.94 Å. In the second Pd site, Pd is bonded to six Pd, two equivalent Cu, and four Sn atoms to form distorted PdCu2Sn4Pd6 cuboctahedra that share corners with four equivalent PdCu2Sn4Pd6 cuboctahedra, corners with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with four equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight SnCu4Pd8 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent CuCu2Sn4Pd6 cuboctahedra, faces with four SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. Both Pd–Pd bond lengths are 2.92 Å. Both Pd–Cu bond lengths are 2.80 Å. There are two shorter (2.77 Å) and two longer (2.87 Å) Pd–Sn bond lengths. Cu is bonded to six Pd, two equivalent Cu, and four Sn atoms to form CuCu2Sn4Pd6 cuboctahedra that share corners with four equivalent CuCu2Sn4Pd6 cuboctahedra, corners with eight equivalent PdCu2Sn4Pd6 cuboctahedra, edges with four equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight SnCu4Pd8 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four SnCu4Pd8 cuboctahedra, faces with six equivalent CuCu2Sn4Pd6 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. Both Cu–Cu bond lengths are 2.76 Å. There are two shorter (2.79 Å) and two longer (2.85 Å) Cu–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Pd and four equivalent Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent CuCu2Sn4Pd6 cuboctahedra, faces with six SnCu4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. In the second Sn site, Sn is bonded to four equivalent Pd and eight equivalent Cu atoms to form SnCu8Pd4 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with twenty-four PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent PdCu4Sn4Pd4 cuboctahedra, faces with six SnCu4Pd8 cuboctahedra, and faces with eight equivalent CuCu2Sn4Pd6 cuboctahedra. In the third Sn site, Sn is bonded to twelve Pd atoms to form SnPd12 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with sixteen equivalent CuCu2Sn4Pd6 cuboctahedra, faces with six SnCu4Pd8 cuboctahedra, and faces with twelve PdCu4Sn4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3(SnPd)2 by Materials Project

Yb3Pd2Sn2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to four Pd and five Sn atoms. There are a spread of Yb–Pd bond distances ranging from 2.95–3.33 Å. There are a spread of Yb–Sn bond distances ranging from 3.25–3.48 Å. In the second Yb site, Yb is bonded in a 9-coordinate geometry to four Pd and five Sn atoms. There are a spread of Yb–Pd bond distances ranging from 2.96–3.35 Å. There are a spread of Yb–Sn bond distances ranging from 3.24–3.46 Å. In the third Yb site, Yb is bonded in a 9-coordinate geometry to four Pd and five Sn atoms. There are two shorter (3.26 Å) and two longer (3.27 Å) Yb–Pd bond lengths. There are a spread of Yb–Sn bond distances ranging from 3.18–3.47 Å. In the fourth Yb site, Yb is bonded in a 9-coordinate geometry to four Pd and five Sn atoms. There are two shorter (3.23 Å) and two longer (3.28 Å) Yb–Pd bond lengths. There are a spread of Yb–Sn bond distances ranging from 3.17–3.47 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Yb and three Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.70–2.76 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Yb and three Sn atoms. There are one shorter (2.70 Å) and two longer (2.74 Å) Pd–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Yb and four Pd atoms to form a mixture of distorted edge, corner, and face-sharing SnYb8Pd4 cuboctahedra. In the second Sn site, Sn is bonded to eight Yb and four Pd atoms to form a mixture of distorted edge, corner, and face-sharing SnYb8Pd4 cuboctahedra. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven Yb and two equivalent Pd atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to seven Yb and two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Ge2Pd by Materials Project

Ce5PdGe2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to one Ce, two Pd, and four Ge atoms. The Ce–Ce bond length is 2.72 Å. There are one shorter (3.23 Å) and one longer (3.28 Å) Ce–Pd bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.03–3.23 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to one Ce, two Pd, and four Ge atoms. The Ce–Ce bond length is 2.73 Å. There are one shorter (3.22 Å) and one longer (3.28 Å) Ce–Pd bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.04–3.22 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to two Pd and three Ge atoms. There are one shorter (2.98 Å) and one longer (3.07 Å) Ce–Pd bond lengths. There are one shorter (3.03 Å) and two longer (3.30 Å) Ce–Ge bond lengths. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to two Pd and three Ge atoms. There are one shorter (2.98 Å) and one longer (3.06 Å) Ce–Pd bond lengths. There are one shorter (3.03 Å) and two longer (3.30 Å) Ce–Ge bond lengths. In the fifth Ce site, Ce is bonded in a 5-coordinate geometry to two Pd and three Ge atoms. Both Ce–Pd bond lengths are 2.99 Å. There are one shorter (3.14 Å) and two longer (3.28 Å) Ce–Ge bond lengths. In the sixth Ce site, Ce is bonded in a 5-coordinate geometry to two equivalent Pd and three Ge atoms. Both Ce–Pd bond lengths are 3.32 Å. There are a spread of Ce–Ge bond distances ranging from 2.97–3.14 Å. In the seventh Ce site, Ce is bonded in a 5-coordinate geometry to two equivalent Pd and three Ge atoms. Both Ce–Pd bond lengths are 3.32 Å. There are a spread of Ce–Ge bond distances ranging from 2.97–3.13 Å. In the eighth Ce site, Ce is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ce–Ge bond distances ranging from 2.99–3.31 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to nine Ce atoms. In the second Pd site, Pd is bonded in a 9-coordinate geometry to nine Ce atoms. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine Ce atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Ce atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to nine Ce atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to nine Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Pd13S7 by Materials Project

Pd13Cu3S7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a linear geometry to two S atoms. There are one shorter (2.28 Å) and one longer (2.37 Å) Pd–S bond lengths. In the second Pd site, Pd is bonded in a 3-coordinate geometry to one Cu and two S atoms. The Pd–Cu bond length is 2.75 Å. There are one shorter (2.29 Å) and one longer (2.35 Å) Pd–S bond lengths. In the third Pd site, Pd is bonded in a 3-coordinate geometry to one Cu and two S atoms. The Pd–Cu bond length is 2.75 Å. There are one shorter (2.30 Å) and one longer (2.35 Å) Pd–S bond lengths. In the fourth Pd site, Pd is bonded in a distorted trigonal non-coplanar geometry to three equivalent S atoms. All Pd–S bond lengths are 2.45 Å. Cu is bonded in a 3-coordinate geometry to three Pd and three S atoms. All Cu–S bond lengths are 2.44 Å. There are three inequivalent S sites. In the first S site, S is bonded to four Pd atoms to form distorted corner-sharing SPd4 trigonal pyramids. In the second S site, S is bonded to three equivalent Pd and three equivalent Cu atoms to form distorted SCu3Pd3 pentagonal pyramids that share corners with three equivalent SPd4 trigonal pyramids and edges with three equivalent SCu2Pd4 pentagonal pyramids. In the third S site, S is bonded to four Pd and two equivalent Cu atoms to form distorted SCu2Pd4 pentagonal pyramids that share corners with three equivalent SPd4 trigonal pyramids and edges with three SCu3Pd3 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4CePd15 by Materials Project

CeLa4Pd15 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve Pd atoms to form CePd12 cuboctahedra that share corners with four equivalent CePd12 cuboctahedra, corners with eight equivalent LaPd12 cuboctahedra, faces with two equivalent LaPd12 cuboctahedra, and faces with four equivalent CePd12 cuboctahedra. There are eight shorter (2.94 Å) and four longer (2.98 Å) Ce–Pd bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to twelve Pd atoms to form LaPd12 cuboctahedra that share corners with four equivalent CePd12 cuboctahedra, corners with eight LaPd12 cuboctahedra, a faceface with one CePd12 cuboctahedra, and faces with five LaPd12 cuboctahedra. There are a spread of La–Pd bond distances ranging from 2.97–3.04 Å. In the second La site, La is bonded to twelve Pd atoms to form a mixture of face and corner-sharing LaPd12 cuboctahedra. There are eight shorter (2.98 Å) and four longer (2.99 Å) La–Pd bond lengths. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Ce atoms. In the second Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four equivalent La atoms. In the third Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four equivalent La atoms. In the fourth Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ce and two equivalent La atoms. In the fifth Pd site, Pd is bonded in a distorted square co-planar geometry to four La atoms. In the sixth Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent La atoms.

36 MATERIALS SCIENCE↗