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DOE OSTI2020

Materials Data on MnPd3 by Materials Project

Pd3Mn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn is bonded in a 12-coordinate geometry to six equivalent Pd atoms. All Mn–Pd bond lengths are 2.63 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Mn and three equivalent Pd atoms. All Pd–Pd bond lengths are 2.85 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form a mixture of edge, corner, and face-sharing PdPd12 cuboctahedra. All Pd–Pd bond lengths are 2.85 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Mn and three equivalent Pd atoms. All Pd–Mn bond lengths are 2.63 Å. All Pd–Pd bond lengths are 2.85 Å. In the fourth Pd site, Pd is bonded to sixteen Pd atoms to form a mixture of edge, corner, and face-sharing PdPd16 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.85–5.69 Å. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Mn and three equivalent Pd atoms. All Pd–Mn bond lengths are 2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2(SbPd3)3 by Materials Project

Ce2(Pd3Sb)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 9-coordinate geometry to eleven Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.06–3.62 Å. There are a spread of Ce–Sb bond distances ranging from 3.48–3.61 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to two equivalent Ce, eight Pd, and three Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.83–3.21 Å. There are one shorter (2.70 Å) and two longer (2.85 Å) Pd–Sb bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to two equivalent Ce, seven Pd, and two equivalent Sb atoms. There are one shorter (2.89 Å) and two longer (2.97 Å) Pd–Pd bond lengths. Both Pd–Sb bond lengths are 2.62 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Ce, six Pd, and three Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.84–3.26 Å. There are a spread of Pd–Sb bond distances ranging from 2.66–2.90 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to two equivalent Ce, eight Pd, and two equivalent Sb atoms. Both Pd–Sb bond lengths are 2.64 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to four equivalent Ce and eight Pd atoms to form distorted face-sharing SbCe4Pd8 cuboctahedra. In the second Sb site, Sb is bonded in a 12-coordinate geometry to four equivalent Ce and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiPd by Materials Project

PdBi crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Bi atoms. There are a spread of Pd–Pd bond distances ranging from 2.89–3.08 Å. There are a spread of Pd–Bi bond distances ranging from 2.89–3.34 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Bi atoms. There are one shorter (2.89 Å) and one longer (2.92 Å) Pd–Pd bond lengths. There are a spread of Pd–Bi bond distances ranging from 2.92–3.12 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Bi atoms. The Pd–Pd bond length is 3.13 Å. There are a spread of Pd–Bi bond distances ranging from 2.90–3.29 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Bi atoms. There are a spread of Pd–Bi bond distances ranging from 2.92–3.12 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to seven Pd atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to seven Pd atoms. In the third Bi site, Bi is bonded in a 7-coordinate geometry to seven Pd atoms. In the fourth Bi site, Bi is bonded in a 7-coordinate geometry to seven Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te7Pd20 by Materials Project

Pd20Te7 is beta Plutonium-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to three Pd and three equivalent Te atoms. There are two shorter (2.89 Å) and one longer (2.98 Å) Pd–Pd bond lengths. There are a spread of Pd–Te bond distances ranging from 2.67–2.88 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to seven Pd and three equivalent Te atoms. There are one shorter (2.73 Å) and three longer (2.95 Å) Pd–Pd bond lengths. All Pd–Te bond lengths are 2.69 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to five Pd and three Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.89–2.97 Å. There are a spread of Pd–Te bond distances ranging from 2.70–2.93 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four Te atoms. Both Pd–Pd bond lengths are 3.12 Å. There are a spread of Pd–Te bond distances ranging from 2.71–2.90 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a cuboctahedral geometry to twelve Pd atoms. In the second Te site, Te is bonded in a 9-coordinate geometry to nine Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb7Pd20 by Materials Project

Pd20Sb7 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to six Pd and four equivalent Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–3.06 Å. There are a spread of Pd–Sb bond distances ranging from 2.66–3.16 Å. In the second Pd site, Pd is bonded in a 3-coordinate geometry to seven Pd and three equivalent Sb atoms. There are one shorter (2.76 Å) and three longer (2.95 Å) Pd–Pd bond lengths. All Pd–Sb bond lengths are 2.65 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to eight Pd and three Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–2.92 Å. There are a spread of Pd–Sb bond distances ranging from 2.69–2.95 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to eight Pd and four Sb atoms. Both Pd–Pd bond lengths are 3.07 Å. There are a spread of Pd–Sb bond distances ranging from 2.68–2.86 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a cuboctahedral geometry to twelve Pd atoms. In the second Sb site, Sb is bonded in a 10-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiPd3 by Materials Project

Pd3Bi is beta Cu3Ti-like structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd and four Bi atoms to form PdBi4Pd8 cuboctahedra that share corners with twelve equivalent PdBi4Pd8 cuboctahedra, edges with eight BiPd12 cuboctahedra, edges with sixteen PdBi4Pd8 cuboctahedra, faces with four BiPd12 cuboctahedra, and faces with fourteen PdBi4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.88–3.00 Å. There are a spread of Pd–Bi bond distances ranging from 2.88–2.98 Å. In the second Pd site, Pd is bonded to eight Pd and four Bi atoms to form PdBi4Pd8 cuboctahedra that share corners with eight equivalent BiPd12 cuboctahedra, corners with ten PdBi4Pd8 cuboctahedra, edges with eighteen PdBi4Pd8 cuboctahedra, faces with six BiPd12 cuboctahedra, and faces with fourteen PdBi4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.94 Å. There are two shorter (2.93 Å) and two longer (2.97 Å) Pd–Bi bond lengths. In the third Pd site, Pd is bonded to eight Pd and four Bi atoms to form PdBi4Pd8 cuboctahedra that share corners with four equivalent PdBi4Pd8 cuboctahedra, corners with eight equivalent BiPd12 cuboctahedra, edges with twenty-four PdBi4Pd8 cuboctahedra, faces with six BiPd12 cuboctahedra, and faces with twelve PdBi4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.91 Å. There are two shorter (2.93 Å) and two longer (2.98 Å) Pd–Bi bond lengths. In the fourth Pd site, Pd is bonded to eight Pd and four Bi atoms to form PdBi4Pd8 cuboctahedra that share corners with four equivalent BiPd12 cuboctahedra, corners with fourteen PdBi4Pd8 cuboctahedra, edges with six BiPd12 cuboctahedra, edges with twelve PdBi4Pd8 cuboctahedra, faces with four BiPd12 cuboctahedra, and faces with sixteen PdBi4Pd8 cuboctahedra. There are one shorter (2.92 Å) and one longer (2.93 Å) Pd–Pd bond lengths. There are two shorter (2.91 Å) and two longer (2.94 Å) Pd–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to twelve Pd atoms to form BiPd12 cuboctahedra that share corners with four equivalent BiPd12 cuboctahedra, corners with eight equivalent PdBi4Pd8 cuboctahedra, edges with eight BiPd12 cuboctahedra, edges with sixteen PdBi4Pd8 cuboctahedra, faces with four equivalent BiPd12 cuboctahedra, and faces with fourteen PdBi4Pd8 cuboctahedra. In the second Bi site, Bi is bonded to twelve Pd atoms to form BiPd12 cuboctahedra that share corners with two equivalent BiPd12 cuboctahedra, corners with sixteen PdBi4Pd8 cuboctahedra, edges with six BiPd12 cuboctahedra, edges with twelve PdBi4Pd8 cuboctahedra, faces with six BiPd12 cuboctahedra, and faces with fourteen PdBi4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm6Ga17Pd5 by Materials Project

Tm6Pd5Ga17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded to twelve Ga atoms to form distorted TmGa12 cuboctahedra that share an edgeedge with one PdTm4Ga4Pd4 cuboctahedra, an edgeedge with one GaTm4Ga4Pd4 cuboctahedra, and faces with two equivalent TmGa12 cuboctahedra. There are a spread of Tm–Ga bond distances ranging from 3.15–3.23 Å. In the second Tm site, Tm is bonded in a 10-coordinate geometry to two equivalent Pd and twelve Ga atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Tm–Pd bond lengths. There are a spread of Tm–Ga bond distances ranging from 3.03–3.43 Å. In the third Tm site, Tm is bonded in a 12-coordinate geometry to four Pd and nine Ga atoms. There are a spread of Tm–Pd bond distances ranging from 3.06–3.19 Å. There are a spread of Tm–Ga bond distances ranging from 3.06–3.43 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to two equivalent Tm, two equivalent Pd, and six Ga atoms. Both Pd–Pd bond lengths are 2.88 Å. There are a spread of Pd–Ga bond distances ranging from 2.54–2.69 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Tm and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.63–2.77 Å. In the third Pd site, Pd is bonded to four equivalent Tm, four equivalent Pd, and four Ga atoms to form distorted PdTm4Ga4Pd4 cuboctahedra that share edges with two equivalent TmGa12 cuboctahedra and faces with two equivalent PdTm4Ga4Pd4 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.65 Å) Pd–Ga bond lengths. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Tm, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.73 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three Tm, three Pd, and three equivalent Ga atoms. There are two shorter (2.62 Å) and one longer (2.70 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Tm, three Pd, and three Ga atoms. There are two shorter (2.62 Å) and one longer (2.75 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Tm, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.71 Å. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to four Tm, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.54 Å. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to four Tm, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.53 Å. In the seventh Ga site, Ga is bonded in a 1-coordinate geometry to four Tm, one Pd, and four Ga atoms. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to four Tm, one Pd, and four Ga atoms. In the ninth Ga site, Ga is bonded to four equivalent Tm, four equivalent Pd, and four Ga atoms to form distorted GaTm4Ga4Pd4 cuboctahedra that share edges with two equivalent TmGa12 cuboctahedra and faces with two equivalent GaTm4Ga4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Ga17Pd5 by Materials Project

Er6Pd5Ga17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded to twelve Ga atoms to form distorted ErGa12 cuboctahedra that share an edgeedge with one PdEr4Ga4Pd4 cuboctahedra, an edgeedge with one GaEr4Ga4Pd4 cuboctahedra, and faces with two equivalent ErGa12 cuboctahedra. There are a spread of Er–Ga bond distances ranging from 3.16–3.22 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to two equivalent Pd and twelve Ga atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Er–Pd bond lengths. There are a spread of Er–Ga bond distances ranging from 3.04–3.44 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to four Pd and nine Ga atoms. There are a spread of Er–Pd bond distances ranging from 3.06–3.20 Å. There are a spread of Er–Ga bond distances ranging from 3.07–3.42 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to two equivalent Er, two equivalent Pd, and six Ga atoms. Both Pd–Pd bond lengths are 2.88 Å. There are a spread of Pd–Ga bond distances ranging from 2.53–2.69 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Er and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.63–2.77 Å. In the third Pd site, Pd is bonded to four equivalent Er, four equivalent Pd, and four Ga atoms to form distorted PdEr4Ga4Pd4 cuboctahedra that share edges with two equivalent ErGa12 cuboctahedra and faces with two equivalent PdEr4Ga4Pd4 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.64 Å) Pd–Ga bond lengths. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Er, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.72 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three Er, three Pd, and three equivalent Ga atoms. There are two shorter (2.63 Å) and one longer (2.70 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Er, three Pd, and three Ga atoms. There are two shorter (2.62 Å) and one longer (2.74 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Er, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.70 Å. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.55 Å. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.54 Å. In the seventh Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Pd, and four Ga atoms. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Pd, and four Ga atoms. In the ninth Ga site, Ga is bonded to four equivalent Er, four equivalent Pd, and four Ga atoms to form distorted GaEr4Ga4Pd4 cuboctahedra that share edges with two equivalent ErGa12 cuboctahedra and faces with two equivalent GaEr4Ga4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfGePd by Materials Project

HfPdGe crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 10-coordinate geometry to five Pd and five Ge atoms. There are a spread of Hf–Pd bond distances ranging from 3.01–3.22 Å. There are a spread of Hf–Ge bond distances ranging from 2.78–2.83 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to seven Pd and five Ge atoms. There are a spread of Hf–Pd bond distances ranging from 2.97–3.19 Å. There are a spread of Hf–Ge bond distances ranging from 2.82–2.85 Å. In the third Hf site, Hf is bonded in a 5-coordinate geometry to six Pd and five Ge atoms. There are a spread of Hf–Pd bond distances ranging from 3.00–3.30 Å. There are a spread of Hf–Ge bond distances ranging from 2.76–2.85 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to five Hf, three Pd, and four Ge atoms. There are one shorter (2.85 Å) and two longer (2.89 Å) Pd–Pd bond lengths. There are one shorter (2.52 Å) and three longer (2.62 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to six Hf, two equivalent Pd, and four Ge atoms. Both Pd–Pd bond lengths are 2.92 Å. There are a spread of Pd–Ge bond distances ranging from 2.54–2.67 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to seven Hf, one Pd, and four Ge atoms. There are one shorter (2.52 Å) and three longer (2.56 Å) Pd–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Hf and five Pd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Hf and three Pd atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Hf and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeGe3Pd5 by Materials Project

CePd5Ge3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eleven Pd and six Ge atoms. There are a spread of Ce–Pd bond distances ranging from 3.23–3.57 Å. There are a spread of Ce–Ge bond distances ranging from 3.16–3.20 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Ce, five Pd, and four Ge atoms. There are a spread of Pd–Pd bond distances ranging from 2.78–2.85 Å. There are a spread of Pd–Ge bond distances ranging from 2.50–2.58 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Ce and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.52–2.66 Å. In the third Pd site, Pd is bonded in a 5-coordinate geometry to one Ce, one Pd, and five Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.50–2.79 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to three equivalent Ce, two equivalent Pd, and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.49–2.66 Å. In the fifth Pd site, Pd is bonded in a 4-coordinate geometry to three equivalent Ce and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.45–2.61 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ce and seven Pd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ce and seven Pd atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ce and seven Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsPd5 by Materials Project

Pd5As crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded to ten Pd and two equivalent As atoms to form distorted PdAs2Pd10 cuboctahedra that share corners with seven equivalent PdAs2Pd10 cuboctahedra, edges with ten PdAsPd11 cuboctahedra, and faces with eleven PdAs2Pd10 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.77–2.96 Å. There are one shorter (2.55 Å) and one longer (2.66 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 1-coordinate geometry to nine Pd and one As atom. There are a spread of Pd–Pd bond distances ranging from 2.85–2.94 Å. The Pd–As bond length is 2.50 Å. In the third Pd site, Pd is bonded to eleven Pd and one As atom to form distorted PdAsPd11 cuboctahedra that share corners with two equivalent PdAsPd11 cuboctahedra, edges with twelve PdAs2Pd10 cuboctahedra, and faces with twelve PdAsPd11 cuboctahedra. There are one shorter (2.75 Å) and one longer (2.87 Å) Pd–Pd bond lengths. The Pd–As bond length is 2.51 Å. In the fourth Pd site, Pd is bonded in a 2-coordinate geometry to nine Pd and two equivalent As atoms. There are one shorter (2.89 Å) and two longer (2.99 Å) Pd–Pd bond lengths. Both Pd–As bond lengths are 2.52 Å. As is bonded in a 8-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaPd3 by Materials Project

Pd3Ta is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Pd atoms to form TaPd12 cuboctahedra that share corners with twelve TaPd12 cuboctahedra, edges with eighteen PdTa4Pd8 cuboctahedra, faces with six equivalent TaPd12 cuboctahedra, and faces with twelve PdTa4Pd8 cuboctahedra. There are six shorter (2.78 Å) and six longer (2.82 Å) Ta–Pd bond lengths. In the second Ta site, Ta is bonded to twelve Pd atoms to form TaPd12 cuboctahedra that share corners with six equivalent PdTa4Pd8 cuboctahedra, corners with nine TaPd12 cuboctahedra, edges with nine PdTa4Pd8 cuboctahedra, faces with three equivalent PdTa4Pd8 cuboctahedra, and faces with seven TaPd12 cuboctahedra. There are a spread of Ta–Pd bond distances ranging from 2.76–2.98 Å. In the third Ta site, Ta is bonded to twelve Pd atoms to form TaPd12 cuboctahedra that share corners with six equivalent TaPd12 cuboctahedra, corners with six equivalent PdTa4Pd8 cuboctahedra, edges with twelve PdTa4Pd8 cuboctahedra, faces with eight TaPd12 cuboctahedra, and faces with nine PdTa4Pd8 cuboctahedra. There are six shorter (2.78 Å) and six longer (2.81 Å) Ta–Pd bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded to four Ta and eight Pd atoms to form distorted PdTa4Pd8 cuboctahedra that share corners with six equivalent PdTa4Pd8 cuboctahedra, edges with eight TaPd12 cuboctahedra, edges with twelve PdTa4Pd8 cuboctahedra, faces with four TaPd12 cuboctahedra, and faces with fourteen PdTa4Pd8 cuboctahedra. Both Pd–Ta bond lengths are 2.81 Å. There are a spread of Pd–Pd bond distances ranging from 2.77–2.82 Å. In the second Pd site, Pd is bonded to four Ta and eight Pd atoms to form distorted PdTa4Pd8 cuboctahedra that share corners with four TaPd12 cuboctahedra, corners with ten equivalent PdTa4Pd8 cuboctahedra, edges with six TaPd12 cuboctahedra, edges with eight PdTa4Pd8 cuboctahedra, faces with four TaPd12 cuboctahedra, and faces with ten PdTa4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.78–2.82 Å. In the third Pd site, Pd is bonded in a distorted see-saw-like geometry to four Ta and two equivalent Pd atoms. In the fourth Pd site, Pd is bonded to four Ta and eight Pd atoms to form distorted PdTa4Pd8 cuboctahedra that share corners with six equivalent PdTa4Pd8 cuboctahedra, edges with eight TaPd12 cuboctahedra, edges with twelve PdTa4Pd8 cuboctahedra, faces with four TaPd12 cuboctahedra, and faces with fourteen PdTa4Pd8 cuboctahedra. There are one shorter (2.77 Å) and one longer (2.80 Å) Pd–Pd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlPd5 by Materials Project

AlPd5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to two equivalent Pd and three equivalent Al atoms. There are one shorter (2.74 Å) and one longer (2.77 Å) Pd–Pd bond lengths. There are two shorter (2.58 Å) and one longer (2.75 Å) Pd–Al bond lengths. In the second Pd site, Pd is bonded to ten Pd and two equivalent Al atoms to form a mixture of distorted face, edge, and corner-sharing PdAl2Pd10 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.72–2.86 Å. Both Pd–Al bond lengths are 2.83 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent Pd and three equivalent Al atoms. There are two shorter (2.58 Å) and one longer (2.70 Å) Pd–Al bond lengths. In the fourth Pd site, Pd is bonded in a distorted single-bond geometry to two equivalent Pd and one Al atom. The Pd–Al bond length is 2.60 Å. In the fifth Pd site, Pd is bonded in a distorted single-bond geometry to three equivalent Pd and one Al atom. The Pd–Al bond length is 2.59 Å. Al is bonded in a 10-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrAsPd by Materials Project

ZrPdAs crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 10-coordinate geometry to five Pd and five As atoms. There are a spread of Zr–Pd bond distances ranging from 3.04–3.23 Å. There are a spread of Zr–As bond distances ranging from 2.80–2.94 Å. In the second Zr site, Zr is bonded in a 11-coordinate geometry to six Pd and five As atoms. There are two shorter (3.01 Å) and four longer (3.10 Å) Zr–Pd bond lengths. There are one shorter (2.76 Å) and four longer (2.85 Å) Zr–As bond lengths. In the third Zr site, Zr is bonded in a 5-coordinate geometry to seven Pd and five As atoms. There are a spread of Zr–Pd bond distances ranging from 3.09–3.15 Å. There are a spread of Zr–As bond distances ranging from 2.77–2.87 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to six Zr, two Pd, and four As atoms. There are one shorter (2.99 Å) and one longer (3.05 Å) Pd–Pd bond lengths. There are a spread of Pd–As bond distances ranging from 2.52–2.64 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to six Zr, two equivalent Pd, and four As atoms. Both Pd–Pd bond lengths are 3.00 Å. There are a spread of Pd–As bond distances ranging from 2.55–2.69 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to six Zr, two equivalent Pd, and four As atoms. There are two shorter (2.55 Å) and two longer (2.64 Å) Pd–As bond lengths. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six Zr and three Pd atoms. In the second As site, As is bonded in a 3-coordinate geometry to three Zr and six Pd atoms. In the third As site, As is bonded in a 9-coordinate geometry to five Zr and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2SiPd14 by Materials Project

Ce2Pd14Si crystallizes in the tetragonal P4/nmm 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 Pd atoms. There are a spread of Ce–Pd bond distances ranging from 3.08–3.21 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight Pd atoms. There are four shorter (2.82 Å) and four longer (2.95 Å) Ce–Pd bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to one Ce, one Pd, and one Si atom. The Pd–Pd bond length is 2.91 Å. The Pd–Si bond length is 2.41 Å. In the second Pd site, Pd is bonded in a 3-coordinate geometry to two Ce, two equivalent Pd, and one Si atom. Both Pd–Pd bond lengths are 2.91 Å. The Pd–Si bond length is 2.47 Å. In the third Pd site, Pd is bonded in a 1-coordinate geometry to two Ce and two equivalent Pd atoms. Both Pd–Pd bond lengths are 2.64 Å. In the fourth Pd site, Pd is bonded to two equivalent Ce and ten Pd atoms to form a mixture of face and corner-sharing PdCe2Pd10 cuboctahedra. Si is bonded in a 8-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Pd by Materials Project

PdZn2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to ten Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.59–2.84 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to eleven Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.63–2.97 Å. In the third Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.63–2.66 Å. In the fourth Pd site, Pd is bonded in a 8-coordinate geometry to eight Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.57–2.66 Å. In the fifth Pd site, Pd is bonded in a 11-coordinate geometry to eleven Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.60–2.88 Å. There are ten inequivalent Zn sites. In the first Zn site, Zn is bonded in a 5-coordinate geometry to five Pd and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.70–2.86 Å. In the second Zn site, Zn is bonded to six Pd and six Zn atoms to form distorted ZnZn6Pd6 cuboctahedra that share corners with eight ZnZn6Pd6 cuboctahedra, edges with two equivalent ZnZn8Pd4 cuboctahedra, and faces with five ZnZn6Pd6 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.77 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to four Pd and eight Zn atoms to form distorted ZnZn8Pd4 cuboctahedra that share corners with eight ZnZn6Pd6 cuboctahedra and faces with seven ZnZn8Pd4 cuboctahedra. There are four shorter (2.66 Å) and two longer (2.82 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to four Pd and four equivalent Zn atoms. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to four Pd and four equivalent Zn atoms. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to five Pd and five Zn atoms. There are one shorter (2.69 Å) and two longer (2.79 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 6-coordinate geometry to six Pd and four Zn atoms. Both Zn–Zn bond lengths are 2.84 Å. In the eighth Zn site, Zn is bonded in a 4-coordinate geometry to four Pd and four equivalent Zn atoms. All Zn–Zn bond lengths are 2.66 Å. In the ninth Zn site, Zn is bonded in a 12-coordinate geometry to six Pd and six Zn atoms. In the tenth Zn site, Zn is bonded to four Pd and eight Zn atoms to form ZnZn8Pd4 cuboctahedra that share corners with four equivalent ZnZn8Pd4 cuboctahedra, edges with four equivalent ZnZn6Pd6 cuboctahedra, and faces with four equivalent ZnZn8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5P7Pd9 by Materials Project

Yb5Pd9P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to nine Pd and six equivalent P atoms. There are three shorter (3.23 Å) and six longer (3.25 Å) Yb–Pd bond lengths. All Yb–P bond lengths are 3.00 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to nine Pd and six equivalent P atoms. There are six shorter (3.18 Å) and three longer (3.46 Å) Yb–Pd bond lengths. All Yb–P bond lengths are 3.11 Å. In the third Yb site, Yb is bonded in a 12-coordinate geometry to seven Pd and five P atoms. There are a spread of Yb–Pd bond distances ranging from 3.04–3.17 Å. There are a spread of Yb–P bond distances ranging from 2.83–2.89 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to four Yb, four Pd, and four P atoms. There are two shorter (2.91 Å) and two longer (2.92 Å) Pd–Pd bond lengths. There are a spread of Pd–P bond distances ranging from 2.35–2.56 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to five Yb, three Pd, and four P atoms. The Pd–Pd bond length is 2.88 Å. There are a spread of Pd–P bond distances ranging from 2.48–2.61 Å. In the third Pd site, Pd is bonded in a 6-coordinate geometry to four Yb, three Pd, and four P atoms. There are a spread of Pd–P bond distances ranging from 2.35–2.88 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three Yb and six Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Yb and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeMo6Pd3N2 by Materials Project

Mo6FePd3N2 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 bent 150 degrees geometry to one Fe, two equivalent Pd, and two equivalent N atoms. The Mo–Fe bond length is 2.84 Å. There are one shorter (2.79 Å) and one longer (2.89 Å) Mo–Pd bond lengths. There are one shorter (2.13 Å) and one longer (2.15 Å) Mo–N bond lengths. In the second Mo site, Mo is bonded in a distorted bent 150 degrees geometry to two equivalent Fe, one Pd, and two equivalent N atoms. There are one shorter (2.69 Å) and one longer (2.97 Å) Mo–Fe bond lengths. The Mo–Pd bond length is 2.88 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Mo–N bond lengths. In the third Mo site, Mo is bonded in a distorted bent 150 degrees geometry to one Fe, two equivalent Pd, and two N atoms. The Mo–Fe bond length is 2.65 Å. There are one shorter (2.90 Å) and one longer (2.99 Å) Mo–Pd bond lengths. There are one shorter (2.13 Å) and one longer (2.14 Å) Mo–N bond lengths. In the fourth Mo site, Mo is bonded in a bent 150 degrees geometry to two equivalent Fe, one Pd, and two N atoms. There are one shorter (2.82 Å) and one longer (2.88 Å) Mo–Fe bond lengths. The Mo–Pd bond length is 2.78 Å. There are one shorter (2.13 Å) and one longer (2.15 Å) Mo–N bond lengths. In the fifth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to two equivalent Fe, one Pd, and two N atoms. There are one shorter (2.70 Å) and one longer (2.80 Å) Mo–Fe bond lengths. The Mo–Pd bond length is 2.98 Å. Both Mo–N bond lengths are 2.14 Å. In the sixth Mo site, Mo is bonded in a bent 150 degrees geometry to one Fe, two equivalent Pd, and two N atoms. The Mo–Fe bond length is 2.87 Å. There are one shorter (2.79 Å) and one longer (2.89 Å) Mo–Pd bond lengths. There are one shorter (2.13 Å) and one longer (2.14 Å) Mo–N bond lengths. Fe is bonded to nine Mo and three Pd atoms to form distorted FeMo9Pd3 cuboctahedra that share corners with two equivalent FeMo9Pd3 cuboctahedra, corners with four equivalent PdMo9Pd3 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent FeMo9Pd3 cuboctahedra, faces with four equivalent PdMo9Pd3 cuboctahedra, and faces with four NMo6 octahedra. There are two shorter (2.51 Å) and one longer (2.52 Å) Fe–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to nine Mo and three Pd atoms to form PdMo9Pd3 cuboctahedra that share corners with two equivalent PdMo9Pd3 cuboctahedra, corners with four equivalent FeMo9Pd3 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent PdMo9Pd3 cuboctahedra, faces with four equivalent FeMo9Pd3 cuboctahedra, and faces with four NMo6 octahedra. There are two shorter (2.60 Å) and one longer (2.62 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded in a distorted single-bond geometry to one Fe and two equivalent Pd atoms. In the third Pd site, Pd is bonded in a distorted bent 120 degrees geometry to two equivalent Fe and one Pd atom. 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 FeMo9Pd3 cuboctahedra, edges with two equivalent PdMo9Pd3 cuboctahedra, faces with two equivalent FeMo9Pd3 cuboctahedra, and faces with two equivalent PdMo9Pd3 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–27°. In the second N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, an edgeedge with one PdMo9Pd3 cuboctahedra, edges with two equivalent FeMo9Pd3 cuboctahedra, faces with two equivalent FeMo9Pd3 cuboctahedra, and faces with two equivalent PdMo9Pd3 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–27°.

36 MATERIALS SCIENCE↗