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DOE OSTI2020

Materials Data on Ce8InPd24 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiPd by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Mo6PdN2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd7Se4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3SiPd5 by Materials Project

Ce3Pd5Si crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to ten Pd and one Si atom. There are a spread of Ce–Pd bond distances ranging from 2.97–3.22 Å. The Ce–Si bond length is 3.19 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to ten Pd and one Si atom. There are a spread of Ce–Pd bond distances ranging from 2.94–3.43 Å. The Ce–Si bond length is 3.03 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 11-coordinate geometry to six Ce, four Pd, and one Si atom. There are a spread of Pd–Pd bond distances ranging from 2.91–3.05 Å. The Pd–Si bond length is 2.51 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to six Ce, four equivalent Pd, and two equivalent Si atoms. Both Pd–Si bond lengths are 2.46 Å. Si is bonded in a 9-coordinate geometry to three Ce and six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Ga4Pd7 by Materials Project

Pd7Zn3Ga4 is beta-prime palladium aluminum-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 7-coordinate geometry to four equivalent Zn and three Ga atoms. There are a spread of Pd–Zn bond distances ranging from 2.63–2.69 Å. There are one shorter (2.58 Å) and two longer (2.63 Å) Pd–Ga bond lengths. In the second Pd site, Pd is bonded in a 7-coordinate geometry to two equivalent Zn and five Ga atoms. There are one shorter (2.69 Å) and one longer (2.73 Å) Pd–Zn bond lengths. There are a spread of Pd–Ga bond distances ranging from 2.61–2.70 Å. In the third Pd site, Pd is bonded in a distorted body-centered cubic geometry to three equivalent Zn and five Ga atoms. All Pd–Zn bond lengths are 2.73 Å. There are a spread of Pd–Ga bond distances ranging from 2.58–2.78 Å. Zn is bonded in a 7-coordinate geometry to seven Pd atoms. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to seven Pd atoms. In the second Ga site, Ga is bonded in a distorted body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3(P3Pd10)2 by Materials Project

Er3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing ErP6Pd12 cuboctahedra. All Er–Pd bond lengths are 2.99 Å. All Er–P bond lengths are 3.23 Å. In the second Er site, Er is bonded to sixteen Pd atoms to form distorted ErPd16 tetrahedra that share edges with six equivalent ErPd16 tetrahedra and faces with four equivalent ErP6Pd12 cuboctahedra. There are four shorter (2.85 Å) and twelve longer (3.35 Å) Er–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three Er, nine Pd, and two equivalent P atoms. There are a spread of Pd–Pd bond distances ranging from 2.69–3.04 Å. Both Pd–P bond lengths are 2.39 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to one Er, six equivalent Pd, and three equivalent P atoms. All Pd–P bond lengths are 2.50 Å. P is bonded in a 9-coordinate geometry to one Er and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3SiPd5 by Materials Project

La3Pd5Si crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 11-coordinate geometry to ten Pd and one Si atom. There are a spread of La–Pd bond distances ranging from 3.02–3.35 Å. The La–Si bond length is 3.19 Å. In the second La site, La is bonded in a 4-coordinate geometry to ten Pd and one Si atom. There are a spread of La–Pd bond distances ranging from 3.00–3.52 Å. The La–Si bond length is 3.12 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 11-coordinate geometry to six La, four Pd, and one Si atom. There are a spread of Pd–Pd bond distances ranging from 2.99–3.07 Å. The Pd–Si bond length is 2.52 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to six La, four equivalent Pd, and two equivalent Si atoms. Both Pd–Si bond lengths are 2.49 Å. Si is bonded in a 9-coordinate geometry to three La and six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Pd3Pb2 by Materials Project

Pd3Pb2Te2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to four Pd, four Pb, and two equivalent Te atoms. There are two shorter (3.02 Å) and two longer (3.03 Å) Pd–Pd bond lengths. There are two shorter (2.96 Å) and two longer (3.15 Å) Pd–Pb bond lengths. Both Pd–Te bond lengths are 2.64 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to four equivalent Pd, four Pb, and two equivalent Te atoms. There are a spread of Pd–Pb bond distances ranging from 3.03–3.45 Å. Both Pd–Te bond lengths are 2.66 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to six Pd and four equivalent Te atoms. All Pb–Te bond lengths are 3.57 Å. In the second Pb site, Pb is bonded in a distorted hexagonal planar geometry to six Pd atoms. Te is bonded in a 6-coordinate geometry to three Pd and two equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfPd5 by Materials Project

HfPd5 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two HfPd5 sheets oriented in the (0, 1, 0) direction. Hf is bonded to twelve Pd atoms to form HfPd12 cuboctahedra that share corners with four equivalent HfPd12 cuboctahedra, faces with four equivalent HfPd12 cuboctahedra, and faces with four equivalent PdHf4Pd8 cuboctahedra. There are a spread of Hf–Pd bond distances ranging from 2.79–2.85 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted L-shaped geometry to two equivalent Hf and two equivalent Pd atoms. Both Pd–Pd bond lengths are 2.80 Å. In the second Pd site, Pd is bonded to four equivalent Hf and eight Pd atoms to form distorted PdHf4Pd8 cuboctahedra that share corners with four equivalent PdHf4Pd8 cuboctahedra, faces with four equivalent HfPd12 cuboctahedra, and faces with four equivalent PdHf4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.81 Å. In the third Pd site, Pd is bonded in a distorted L-shaped geometry to two equivalent Hf and two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg17Al11Pd by Materials Project

Mg17PdAl11 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.15 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, one Pd, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.16 Å. The Mg–Pd bond length is 2.82 Å. There are two shorter (2.98 Å) and two longer (3.22 Å) Mg–Al bond lengths. In the third Mg site, Mg is bonded in a 11-coordinate geometry to four Mg, one Pd, and six Al atoms. There are two shorter (3.01 Å) and one longer (3.17 Å) Mg–Mg bond lengths. The Mg–Pd bond length is 3.51 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.11 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Pd, and eleven Al atoms. There are two shorter (3.08 Å) and one longer (3.16 Å) Mg–Mg bond lengths. The Mg–Pd bond length is 3.09 Å. There are a spread of Mg–Al bond distances ranging from 3.10–3.23 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.02 Å. There are a spread of Mg–Al bond distances ranging from 3.06–3.15 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Pd, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.19 Å. The Mg–Pd bond length is 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.04 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to six Mg, one Pd, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.21 Å. The Mg–Pd bond length is 2.90 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.20 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.23 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Pd, and five Al atoms. There are one shorter (3.04 Å) and one longer (3.07 Å) Mg–Mg bond lengths. The Mg–Pd bond length is 3.00 Å. There are a spread of Mg–Al bond distances ranging from 3.01–3.11 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.11 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.18 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.91–3.17 Å. Pd is bonded in a 11-coordinate geometry to nine Mg and three Al atoms. There are one shorter (2.57 Å) and two longer (2.68 Å) Pd–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to eight Mg, one Pd, and two equivalent Al atoms. Both Al–Al bond lengths are 2.77 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.76 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Mg, one Pd, and two Al atoms. Both Al–Al bond lengths are 2.69 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and one longer (2.72 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.74 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InAsPd5 by Materials Project

Pd5InAs 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 eight equivalent Pd and four equivalent In atoms to form distorted PdIn4Pd8 cuboctahedra that share corners with four equivalent PdIn4Pd8 cuboctahedra, faces with four equivalent PdIn4Pd8 cuboctahedra, and faces with four equivalent InPd12 cuboctahedra. All Pd–Pd bond lengths are 2.88 Å. All Pd–In bond lengths are 2.87 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd, two equivalent In, and two equivalent As atoms. There are four shorter (2.87 Å) and one longer (3.00 Å) Pd–Pd bond lengths. Both Pd–In bond lengths are 2.88 Å. Both Pd–As bond lengths are 2.52 Å. In is bonded to twelve Pd atoms to form InPd12 cuboctahedra that share corners with four equivalent InPd12 cuboctahedra, faces with four equivalent PdIn4Pd8 cuboctahedra, and faces with four equivalent InPd12 cuboctahedra. As is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlPPd5 by Materials Project

Pd5TlP 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 in a distorted square co-planar geometry to eight equivalent Pd and four equivalent Tl atoms. All Pd–Pd bond lengths are 2.94 Å. All Pd–Tl bond lengths are 2.83 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd, two equivalent Tl, and two equivalent P atoms. There are one shorter (2.80 Å) and four longer (2.83 Å) Pd–Pd bond lengths. Both Pd–Tl bond lengths are 2.94 Å. Both Pd–P bond lengths are 2.44 Å. Tl is bonded to twelve Pd atoms to form a mixture of face and corner-sharing TlPd12 cuboctahedra. P is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnPPd5 by Materials Project

Pd5ZnP 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 in a distorted square co-planar geometry to eight equivalent Pd and four equivalent Zn atoms. All Pd–Pd bond lengths are 2.83 Å. All Pd–Zn bond lengths are 2.78 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd, two equivalent Zn, and two equivalent P atoms. There are four shorter (2.78 Å) and one longer (2.85 Å) Pd–Pd bond lengths. Both Pd–Zn bond lengths are 2.83 Å. Both Pd–P bond lengths are 2.43 Å. Zn is bonded to twelve Pd atoms to form a mixture of corner and face-sharing ZnPd12 cuboctahedra. P is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InPPd5 by Materials Project

Pd5InP 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 eight equivalent Pd and four equivalent In atoms to form distorted PdIn4Pd8 cuboctahedra that share corners with four equivalent PdIn4Pd8 cuboctahedra, faces with four equivalent PdIn4Pd8 cuboctahedra, and faces with four equivalent InPd12 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. All Pd–In bond lengths are 2.82 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd, two equivalent In, and two equivalent P atoms. All Pd–Pd bond lengths are 2.82 Å. Both Pd–In bond lengths are 2.90 Å. Both Pd–P bond lengths are 2.44 Å. In is bonded to twelve Pd atoms to form InPd12 cuboctahedra that share corners with four equivalent InPd12 cuboctahedra, faces with four equivalent PdIn4Pd8 cuboctahedra, and faces with four equivalent InPd12 cuboctahedra. P is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BPd5 by Materials Project

Pd5B crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a single-bond geometry to four equivalent Pd and one B atom. All Pd–Pd bond lengths are 2.74 Å. The Pd–B bond length is 1.99 Å. In the second Pd site, Pd is bonded in a square co-planar geometry to four equivalent B atoms. All Pd–B bond lengths are 2.21 Å. In the third Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight Pd atoms. All Pd–Pd bond lengths are 2.74 Å. B is bonded to six Pd atoms to form a mixture of edge and corner-sharing BPd6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdPPd5 by Materials Project

Pd5CdP 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 in a distorted square co-planar geometry to eight equivalent Pd and four equivalent Cd atoms. All Pd–Pd bond lengths are 2.91 Å. All Pd–Cd bond lengths are 2.81 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd, two equivalent Cd, and two equivalent P atoms. All Pd–Pd bond lengths are 2.81 Å. Both Pd–Cd bond lengths are 2.91 Å. Both Pd–P bond lengths are 2.43 Å. Cd is bonded to twelve Pd atoms to form a mixture of corner and face-sharing CdPd12 cuboctahedra. P is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Al3GaPd4 by Materials Project

Ce2Pd4GaAl3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to eight Pd, two equivalent Ga, and six Al atoms. There are four shorter (3.24 Å) and four longer (3.41 Å) Ce–Pd bond lengths. Both Ce–Ga bond lengths are 3.33 Å. There are four shorter (3.32 Å) and two longer (3.33 Å) Ce–Al bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Ce and four equivalent Al atoms to form distorted PdCe4Al4 tetrahedra that share corners with four equivalent GaCe4Pd4 tetrahedra, corners with eight equivalent AlCe4Pd4 tetrahedra, edges with two equivalent GaCe4Pd4 tetrahedra, edges with four equivalent PdCe4Al4 tetrahedra, and faces with four equivalent PdCe4Al4 tetrahedra. All Pd–Al bond lengths are 2.51 Å. In the second Pd site, Pd is bonded to four equivalent Ce and four equivalent Al atoms to form distorted PdCe4Al4 tetrahedra that share corners with four equivalent AlCe4Pd4 tetrahedra, corners with eight equivalent GaCe4Pd4 tetrahedra, edges with two equivalent AlCe4Pd4 tetrahedra, edges with four equivalent PdCe4Al4 tetrahedra, and faces with four equivalent PdCe4Al4 tetrahedra. All Pd–Al bond lengths are 2.51 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Ce, two equivalent Ga, and three Al atoms. Both Pd–Ga bond lengths are 2.57 Å. There are one shorter (2.49 Å) and two longer (2.57 Å) Pd–Al bond lengths. Ga is bonded to four equivalent Ce and four equivalent Pd atoms to form distorted GaCe4Pd4 tetrahedra that share corners with twelve PdCe4Al4 tetrahedra, edges with two equivalent PdCe4Al4 tetrahedra, edges with four equivalent GaCe4Pd4 tetrahedra, and faces with four equivalent AlCe4Pd4 tetrahedra. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Ce and four equivalent Pd atoms to form distorted AlCe4Pd4 tetrahedra that share corners with twelve PdCe4Al4 tetrahedra, edges with two equivalent PdCe4Al4 tetrahedra, edges with four equivalent AlCe4Pd4 tetrahedra, and faces with four equivalent GaCe4Pd4 tetrahedra. In the second Al site, Al is bonded in a 5-coordinate geometry to four equivalent Ce and five Pd atoms.

36 MATERIALS SCIENCE↗