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DOE OSTI2020

Materials Data on Th3Pd5 by Materials Project

Th3Pd5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to eight Pd atoms. There are a spread of Th–Pd bond distances ranging from 2.84–3.33 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a trigonal planar geometry to three equivalent Th and six equivalent Pd atoms. All Pd–Pd bond lengths are 3.02 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six equivalent Th and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Pd5 by Materials Project

Pd5Ti3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Ti–Pd bond distances ranging from 2.64–2.82 Å. In the second Ti site, Ti is bonded in a 10-coordinate geometry to ten Pd atoms. There are eight shorter (2.72 Å) and two longer (2.97 Å) Ti–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to five Ti atoms. In the second Pd site, Pd is bonded in a 10-coordinate geometry to five Ti atoms. In the third Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Pd2 by Materials Project

Mg5Pd2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Pd atoms. There are one shorter (2.63 Å) and two longer (3.13 Å) Mg–Pd bond lengths. In the second Mg site, Mg is bonded in a distorted single-bond geometry to three Pd atoms. There are one shorter (2.42 Å) and two longer (2.95 Å) Mg–Pd bond lengths. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six equivalent Pd atoms. All Mg–Pd bond lengths are 2.75 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to ten Mg atoms. In the second Pd site, Pd is bonded in a distorted trigonal planar geometry to three equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Te2Pd by Materials Project

Y6PdTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.11 Å) and two longer (3.13 Å) Y–Te bond lengths. In the second Y site, Y is bonded in a 3-coordinate geometry to two equivalent Pd and one Te atom. Both Y–Pd bond lengths are 3.00 Å. The Y–Te bond length is 3.31 Å. In the third Y site, Y is bonded in a 2-coordinate geometry to one Pd and one Te atom. The Y–Pd bond length is 3.35 Å. The Y–Te bond length is 3.14 Å. In the fourth Y site, Y is bonded in a 5-coordinate geometry to three equivalent Pd and two equivalent Te atoms. There are two shorter (2.98 Å) and one longer (3.25 Å) Y–Pd bond lengths. Both Y–Te bond lengths are 3.22 Å. In the fifth Y site, Y is bonded in a 4-coordinate geometry to one Pd and four Te atoms. The Y–Pd bond length is 3.74 Å. There are a spread of Y–Te bond distances ranging from 3.08–3.34 Å. In the sixth Y site, Y is bonded to two equivalent Pd and three Te atoms to form distorted edge-sharing YTe3Pd2 trigonal bipyramids. Both Y–Pd bond lengths are 2.94 Å. There are one shorter (3.09 Å) and two longer (3.21 Å) Y–Te bond lengths. Pd is bonded in a 9-coordinate geometry to nine Y atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms. In the second Te site, Te is bonded to seven Y atoms to form distorted edge-sharing TeY7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PaPd3 by Materials Project

PaPd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pa is bonded to twelve Pd atoms to form PaPd12 cuboctahedra that share corners with six equivalent PaPd12 cuboctahedra, corners with twelve equivalent PdPa4Pd8 cuboctahedra, edges with eighteen PdPa4Pd8 cuboctahedra, faces with eight equivalent PaPd12 cuboctahedra, and faces with twelve PdPa4Pd8 cuboctahedra. There are six shorter (2.87 Å) and six longer (3.04 Å) Pa–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Pa and eight Pd atoms to form distorted PdPa4Pd8 cuboctahedra that share corners with four equivalent PaPd12 cuboctahedra, corners with fourteen PdPa4Pd8 cuboctahedra, edges with six equivalent PaPd12 cuboctahedra, edges with twelve PdPa4Pd8 cuboctahedra, faces with four equivalent PaPd12 cuboctahedra, and faces with sixteen PdPa4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.83–3.02 Å. In the second Pd site, Pd is bonded to four equivalent Pa and eight equivalent Pd atoms to form distorted PdPa4Pd8 cuboctahedra that share corners with four equivalent PaPd12 cuboctahedra, corners with fourteen PdPa4Pd8 cuboctahedra, edges with six equivalent PaPd12 cuboctahedra, edges with twelve equivalent PdPa4Pd8 cuboctahedra, faces with four equivalent PaPd12 cuboctahedra, and faces with sixteen PdPa4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VPd3 by Materials Project

Pd3V is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. V is bonded to twelve Pd atoms to form VPd12 cuboctahedra that share corners with four equivalent VPd12 cuboctahedra, corners with eight equivalent PdV4Pd8 cuboctahedra, edges with eight equivalent VPd12 cuboctahedra, edges with sixteen equivalent PdV4Pd8 cuboctahedra, faces with four equivalent VPd12 cuboctahedra, and faces with fourteen PdV4Pd8 cuboctahedra. There are four shorter (2.74 Å) and eight longer (2.76 Å) V–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent V and eight Pd atoms to form distorted PdV4Pd8 cuboctahedra that share corners with twelve equivalent PdV4Pd8 cuboctahedra, edges with eight equivalent VPd12 cuboctahedra, edges with sixteen PdV4Pd8 cuboctahedra, faces with four equivalent VPd12 cuboctahedra, and faces with fourteen PdV4Pd8 cuboctahedra. There are four shorter (2.74 Å) and four longer (2.76 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded to four equivalent V and eight equivalent Pd atoms to form distorted PdV4Pd8 cuboctahedra that share corners with four equivalent PdV4Pd8 cuboctahedra, corners with eight equivalent VPd12 cuboctahedra, edges with twenty-four PdV4Pd8 cuboctahedra, faces with six equivalent VPd12 cuboctahedra, and faces with twelve PdV4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd3N by Materials Project

Pd3N is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Pd–Pd bond lengths are 2.62 Å. In the second Pd site, Pd is bonded to four equivalent Pd and four equivalent N atoms to form a mixture of distorted edge, face, and corner-sharing PdPd4N4 tetrahedra. All Pd–N bond lengths are 2.62 Å. N is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnPd3C by Materials Project

Pd3SnC is (Cubic) Perovskite structured and 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 linear geometry to four equivalent Sn and two equivalent C atoms. All Pd–Sn bond lengths are 3.01 Å. Both Pd–C bond lengths are 2.13 Å. In the second Pd site, Pd is bonded in a linear geometry to four equivalent Sn and two equivalent C atoms. All Pd–Sn bond lengths are 3.01 Å. Both Pd–C bond lengths are 2.12 Å. Sn is bonded to twelve Pd atoms to form SnPd12 cuboctahedra that share corners with twelve equivalent SnPd12 cuboctahedra, faces with six equivalent SnPd12 cuboctahedra, and faces with eight equivalent CPd6 octahedra. C is bonded to six Pd atoms to form CPd6 octahedra that share corners with six equivalent CPd6 octahedra and faces with eight equivalent SnPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CePd7 by Materials Project

CePd7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded to twelve equivalent Pd atoms to form CePd12 cuboctahedra that share corners with twelve equivalent CePd12 cuboctahedra and faces with six equivalent PdPd12 cuboctahedra. All Ce–Pd bond lengths are 2.87 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to twelve equivalent Pd atoms to form PdPd12 cuboctahedra that share corners with twelve equivalent PdPd12 cuboctahedra and faces with six equivalent CePd12 cuboctahedra. All Pd–Pd bond lengths are 2.87 Å. In the second Pd site, Pd is bonded in a distorted linear geometry to two equivalent Ce and two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Pd5 by Materials Project

Pd5Ce3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to ten Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.96–3.54 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to six equivalent Ce and four Pd atoms. There are two shorter (2.83 Å) and two longer (2.87 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Ce and three equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(SbPd2)4 by Materials Project

Dy3(Pd2Sb)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.05 Å) and four longer (3.23 Å) Dy–Pd bond lengths. There are one shorter (2.98 Å) and four longer (3.34 Å) Dy–Sb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent Dy and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.71 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to three equivalent Dy and four Sb atoms. There are one shorter (2.73 Å) and three longer (2.93 Å) Pd–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. In the second Sb site, Sb is bonded to four equivalent Dy and eight Pd atoms to form SbDy4Pd8 cuboctahedra that share corners with four equivalent SbDy4Pd8 cuboctahedra, edges with two equivalent SbDy6 octahedra, and faces with eight equivalent SbDy4Pd8 cuboctahedra. In the third Sb site, Sb is bonded to six equivalent Dy atoms to form edge-sharing SbDy6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce8GaPd24 by Materials Project

Ce8Pd24Ga 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 GaPd6 octahedra. There are a spread of Ce–Pd bond distances ranging from 2.98–3.02 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ce atoms. In the second Pd site, Pd is bonded in a 5-coordinate geometry to four equivalent Ce and one Ga atom. The Pd–Ga bond length is 2.47 Å. In the third Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Ce atoms. Ga is bonded to six equivalent Pd atoms to form GaPd6 octahedra that share faces with eight equivalent CePd12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2(SbPd)3 by Materials Project

Eu2(PdSb)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Eu2(PdSb)3 ribbon oriented in the (0, 0, 1) direction. Eu is bonded in a linear geometry to one Pd and one Sb atom. The Eu–Pd bond length is 2.48 Å. The Eu–Sb bond length is 3.09 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a linear geometry to two equivalent Sb atoms. Both Pd–Sb bond lengths are 2.44 Å. In the second Pd site, Pd is bonded in a linear geometry to one Eu and one Sb atom. The Pd–Sb bond length is 2.59 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a linear geometry to one Eu and one Pd atom. In the second Sb site, Sb is bonded in a linear geometry to two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(BiPd)2 by Materials Project

SrPd2Bi2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr is bonded in a 4-coordinate geometry to eight Pd and eight Bi atoms. There are four shorter (3.58 Å) and four longer (3.77 Å) Sr–Pd bond lengths. There are four shorter (3.72 Å) and four longer (3.75 Å) Sr–Bi bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Bi atoms. All Pd–Bi bond lengths are 2.79 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Sr and five Bi atoms. There are one shorter (2.73 Å) and four longer (2.83 Å) Pd–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent Pd atoms. In the second Bi site, Bi is bonded in a 5-coordinate geometry to four equivalent Sr and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd2(RhS)15 by Materials Project

Pd2(RhS)15 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of Rh–S bond distances ranging from 2.31–2.36 Å. In the second Rh site, Rh is bonded to one Pd and four equivalent S atoms to form distorted corner-sharing RhPdS4 square pyramids. The Rh–Pd bond length is 2.64 Å. All Rh–S bond lengths are 2.31 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in an octahedral geometry to two equivalent Rh and four equivalent S atoms. All Pd–S bond lengths are 2.47 Å. In the second Pd site, Pd is bonded in an octahedral geometry to six equivalent S atoms. All Pd–S bond lengths are 2.43 Å. There are three inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to four equivalent Rh and one Pd atom. In the second S site, S is bonded in a 4-coordinate geometry to four Rh atoms. In the third S site, S is bonded in a 5-coordinate geometry to four equivalent Rh and one Pd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(AlPd)2 by Materials Project

LaPd2Al2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to eight Pd and eight Al atoms. There are four shorter (3.35 Å) and four longer (3.37 Å) La–Pd bond lengths. There are four shorter (3.37 Å) and four longer (3.38 Å) La–Al bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Al atoms. All Pd–Al bond lengths are 2.54 Å. In the second Pd site, Pd is bonded in a 5-coordinate geometry to four equivalent La and five Al atoms. There are one shorter (2.52 Å) and four longer (2.57 Å) Pd–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent La and four equivalent Pd atoms to form a mixture of distorted edge and face-sharing AlLa4Pd4 tetrahedra. In the second Al site, Al is bonded in a 5-coordinate geometry to four equivalent La and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3SiPd4 by Materials Project

Pd4Al3Si is alpha-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 7-coordinate geometry to six equivalent Al and one Si atom. There are three shorter (2.61 Å) and three longer (2.65 Å) Pd–Al bond lengths. The Pd–Si bond length is 2.51 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to five equivalent Al and two equivalent Si atoms. There are a spread of Pd–Al bond distances ranging from 2.59–2.66 Å. There are one shorter (2.55 Å) and one longer (2.68 Å) Pd–Si bond lengths. Al is bonded in a 7-coordinate geometry to seven Pd atoms. Si is bonded in a 7-coordinate geometry to seven Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(SiPd)2 by Materials Project

Sm3Pd2Si2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to four equivalent Pd and five Si atoms. There are two shorter (3.07 Å) and two longer (3.13 Å) Sm–Pd bond lengths. There are a spread of Sm–Si bond distances ranging from 3.07–3.29 Å. In the second Sm site, Sm is bonded in a 7-coordinate geometry to four equivalent Pd and four Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.00–3.19 Å. There are a spread of Sm–Si bond distances ranging from 3.02–3.40 Å. Pd is bonded in a 10-coordinate geometry to six Sm, one Pd, and three Si atoms. The Pd–Pd bond length is 2.84 Å. There are one shorter (2.52 Å) and two longer (2.65 Å) Pd–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Sm and two equivalent Pd atoms. In the second Si site, Si is bonded in a 12-coordinate geometry to six Sm and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗