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DOE OSTI2020

Materials Data on SrCrPd2 by Materials Project

SrCrPd2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to four equivalent Cr and ten Pd atoms. All Sr–Cr bond lengths are 2.97 Å. There are four shorter (2.97 Å) and six longer (3.43 Å) Sr–Pd bond lengths. Cr is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Pd atoms. All Cr–Pd bond lengths are 2.97 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Sr and four equivalent Pd atoms to form distorted PdSr4Pd4 tetrahedra that share corners with twelve equivalent PdSr6Cr4Pd4 tetrahedra, edges with twelve equivalent PdSr4Pd4 tetrahedra, and faces with four equivalent PdSr6Cr4Pd4 tetrahedra. All Pd–Pd bond lengths are 2.97 Å. In the second Pd site, Pd is bonded to six equivalent Sr, four equivalent Cr, and four equivalent Pd atoms to form distorted PdSr6Cr4Pd4 tetrahedra that share corners with eighteen PdSr4Pd4 tetrahedra and faces with sixteen PdSr6Cr4Pd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(In2Pd)2 by Materials Project

CePd2In4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to four Pd and ten In atoms. There are two shorter (3.25 Å) and two longer (3.36 Å) Ce–Pd bond lengths. There are a spread of Ce–In bond distances ranging from 3.25–3.69 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.74–3.06 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.72–2.80 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Pd atoms. In the second In site, In is bonded in a 4-coordinate geometry to one Ce and four Pd atoms. In the third In site, In is bonded in a 4-coordinate geometry to three equivalent Ce and four Pd atoms. In the fourth In site, In is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlPd by Materials Project

PdAl is beta-prime palladium aluminum structured and crystallizes in the trigonal R-3 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 seven Al atoms. There are a spread of Pd–Al bond distances ranging from 2.62–2.66 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to seven Al atoms. There are a spread of Pd–Al bond distances ranging from 2.60–2.66 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to eight Al atoms. There are six shorter (2.63 Å) and two longer (2.66 Å) Pd–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 7-coordinate geometry to seven Pd atoms. In the second Al site, Al is bonded in a 7-coordinate geometry to seven Pd atoms. In the third Al site, Al is bonded in a body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd2N by Materials Project

Pd2N crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one nitrogen molecule and one Pd sheet oriented in the (0, 0, 1) direction. In the Pd sheet, there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six Pd atoms to form PdPd6 octahedra that share corners with four equivalent PdPd6 octahedra, a cornercorner with one PdPd5 square pyramid, edges with eight equivalent PdPd6 octahedra, and edges with four equivalent PdPd5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Pd–Pd bond distances ranging from 2.57–2.66 Å. In the second Pd site, Pd is bonded to five Pd atoms to form PdPd5 square pyramids that share a cornercorner with one PdPd6 octahedra, corners with four equivalent PdPd5 square pyramids, edges with four equivalent PdPd6 octahedra, and edges with four equivalent PdPd5 square pyramids. The corner-sharing octahedral tilt angles are 0°. All Pd–Pd bond lengths are 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmInPd by Materials Project

TmPdIn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 11-coordinate geometry to five Pd and six In atoms. There are four shorter (3.01 Å) and one longer (3.14 Å) Tm–Pd bond lengths. There are two shorter (3.16 Å) and four longer (3.33 Å) Tm–In bond lengths. In the second Tm site, Tm is bonded in a 11-coordinate geometry to five Pd and six In atoms. There are four shorter (3.00 Å) and one longer (3.16 Å) Tm–Pd bond lengths. There are a spread of Tm–In bond distances ranging from 3.16–3.35 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three Tm and six In atoms. There are two shorter (2.76 Å) and four longer (2.77 Å) Pd–In bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Tm and three In atoms. There are one shorter (2.89 Å) and two longer (2.90 Å) Pd–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Tm and four Pd atoms. In the second In site, In is bonded in a 10-coordinate geometry to six Tm and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2(Al3Pd)3 by Materials Project

Er2(PdAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to six Pd and eleven Al atoms. There are a spread of Er–Pd bond distances ranging from 3.44–3.48 Å. There are a spread of Er–Al bond distances ranging from 3.05–3.19 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.56–2.67 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.55–2.66 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Er and two equivalent Pd atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Er, three Pd, and one Al atom. The Al–Al bond length is 2.87 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Er, three Pd, and five Al atoms. There are one shorter (2.80 Å) and two longer (2.85 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Pd, and two equivalent Al atoms.

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DOE OSTI2020

Materials Data on UGaPd by Materials Project

UPdGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to five Pd and six Ga atoms. There are four shorter (2.95 Å) and one longer (2.98 Å) U–Pd bond lengths. There are two shorter (3.14 Å) and four longer (3.33 Å) U–Ga bond lengths. In the second U site, U is bonded in a 5-coordinate geometry to five Pd and six Ga atoms. There are four shorter (2.95 Å) and one longer (2.98 Å) U–Pd bond lengths. There are two shorter (3.13 Å) and four longer (3.34 Å) U–Ga bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six U and three Ga atoms. There are two shorter (2.71 Å) and one longer (2.72 Å) Pd–Ga bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three U and six Ga atoms. There are four shorter (2.67 Å) and two longer (2.68 Å) Pd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to six U, four Pd, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.85 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to six U, four Pd, and two Ga atoms. The Ga–Ga bond length is 2.85 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSiPd by Materials Project

CePdSi crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to one Ce, seven Pd, and five Si atoms. The Ce–Ce bond length is 3.40 Å. There are a spread of Ce–Pd bond distances ranging from 2.98–3.44 Å. There are a spread of Ce–Si bond distances ranging from 3.06–3.40 Å. In the second Ce site, Ce is bonded to five Pd and seven Si atoms to form a mixture of distorted edge and face-sharing CeSi7Pd5 cuboctahedra. There are a spread of Ce–Pd bond distances ranging from 3.04–3.40 Å. There are a spread of Ce–Si bond distances ranging from 3.11–3.26 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to six Ce and three equivalent Si atoms. There are a spread of Pd–Si bond distances ranging from 2.44–2.60 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.45–2.52 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to six Ce, two equivalent Pd, and one Si atom. The Si–Si bond length is 2.33 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to six Ce and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2(Al3Pd)3 by Materials Project

Y2(PdAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to six Pd and eleven Al atoms. There are two shorter (3.46 Å) and four longer (3.49 Å) Y–Pd bond lengths. There are a spread of Y–Al bond distances ranging from 3.07–3.21 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.58–2.67 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.57–2.66 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y and two equivalent Pd atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Y, three Pd, and one Al atom. The Al–Al bond length is 2.86 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Pd, and five Al atoms. There are one shorter (2.80 Å) and two longer (2.86 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y, two equivalent Pd, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiPd4 by Materials Project

Pd4Si 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 in a 12-coordinate geometry to three equivalent Pd and three equivalent Si atoms. All Pd–Pd bond lengths are 2.86 Å. All Pd–Si bond lengths are 2.46 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form a mixture of corner, edge, and face-sharing PdPd12 cuboctahedra. There are three shorter (2.79 Å) and six longer (2.87 Å) Pd–Pd bond lengths. Si is bonded in a 6-coordinate geometry to six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te3Pd5 by Materials Project

Pd5Te3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to one Pd and four Te atoms. The Pd–Pd bond length is 2.60 Å. There are one shorter (2.58 Å) and three longer (2.99 Å) Pd–Te bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Te atoms. All Pd–Te bond lengths are 2.59 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Pd atoms. In the second Te site, Te is bonded in a tetrahedral geometry to four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3NiPd2 by Materials Project

Dy3Pd2Ni crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 7-coordinate geometry to five Pd and two equivalent Ni atoms. There are a spread of Dy–Pd bond distances ranging from 2.91–3.04 Å. Both Dy–Ni bond lengths are 2.94 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to six Pd and one Ni atom. There are a spread of Dy–Pd bond distances ranging from 2.87–3.01 Å. The Dy–Ni bond length is 2.92 Å. In the third Dy site, Dy is bonded in a 7-coordinate geometry to three equivalent Pd and four equivalent Ni atoms. There are one shorter (2.93 Å) and two longer (2.99 Å) Dy–Pd bond lengths. There are a spread of Dy–Ni bond distances ranging from 2.91–2.98 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 7-coordinate geometry to seven Dy atoms. In the second Pd site, Pd is bonded in a 9-coordinate geometry to seven Dy and two equivalent Ni atoms. Both Pd–Ni bond lengths are 2.81 Å. Ni is bonded in a 9-coordinate geometry to seven Dy and two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeY2(AlPd)3 by Materials Project

CeY2(PdAl)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ce is bonded in a 5-coordinate geometry to five Pd and six Al atoms. There are four shorter (2.93 Å) and one longer (3.05 Å) Ce–Pd bond lengths. There are two shorter (3.23 Å) and four longer (3.33 Å) Ce–Al bond lengths. Y is bonded in a 5-coordinate geometry to five Pd and six Al atoms. There are a spread of Y–Pd bond distances ranging from 2.97–2.99 Å. There are a spread of Y–Al bond distances ranging from 3.20–3.30 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce, four equivalent Y, and three Al atoms. There are a spread of Pd–Al bond distances ranging from 2.80–2.83 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to one Ce, two equivalent Y, and six Al atoms. There are two shorter (2.64 Å) and four longer (2.65 Å) Pd–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to two equivalent Ce, four equivalent Y, and four Pd atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to two equivalent Ce, four equivalent Y, and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2(Al3Pd)3 by Materials Project

Tm2(PdAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to six Pd and eleven Al atoms. There are two shorter (3.44 Å) and four longer (3.47 Å) Tm–Pd bond lengths. There are a spread of Tm–Al bond distances ranging from 3.04–3.19 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.56–2.66 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.55–2.65 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tm and two equivalent Pd atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tm, three Pd, and one Al atom. The Al–Al bond length is 2.86 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Tm, three Pd, and five Al atoms. There are one shorter (2.80 Å) and two longer (2.84 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tm, two equivalent Pd, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsPd4 by Materials Project

Pd4As crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Pd and four equivalent As atoms. All Pd–Pd bond lengths are 2.82 Å. All Pd–As bond lengths are 2.65 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to eight Pd atoms. All Pd–Pd bond lengths are 2.75 Å. As is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Y(AlPd)3 by Materials Project

Ce2Y(PdAl)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ce is bonded in a 5-coordinate geometry to five Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.97–3.04 Å. Y is bonded in a 5-coordinate geometry to five Pd atoms. There are one shorter (2.98 Å) and four longer (3.01 Å) Y–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Ce, two equivalent Y, and three Al atoms. There are one shorter (2.82 Å) and two longer (2.83 Å) Pd–Al bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce, one Y, and six Al atoms. There are four shorter (2.66 Å) and two longer (2.67 Å) Pd–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to four Pd atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuInPd by Materials Project

LuPdIn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 11-coordinate geometry to five Pd and six In atoms. There are four shorter (2.97 Å) and one longer (3.20 Å) Lu–Pd bond lengths. There are two shorter (3.14 Å) and four longer (3.35 Å) Lu–In bond lengths. In the second Lu site, Lu is bonded in a 11-coordinate geometry to five Pd and six In atoms. There are a spread of Lu–Pd bond distances ranging from 2.98–3.16 Å. There are a spread of Lu–In bond distances ranging from 3.13–3.36 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Lu and three In atoms. There are two shorter (2.89 Å) and one longer (2.90 Å) Pd–In bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Lu and six In atoms. There are four shorter (2.74 Å) and two longer (2.75 Å) Pd–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Lu and four Pd atoms. In the second In site, In is bonded in a 10-coordinate geometry to six Lu and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2(Al3Pd)3 by Materials Project

Tb2(PdAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to six Pd and eleven Al atoms. There are two shorter (3.46 Å) and four longer (3.49 Å) Tb–Pd bond lengths. There are a spread of Tb–Al bond distances ranging from 3.07–3.21 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Tb and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.58–2.67 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Tb and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.57–2.66 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tb and two equivalent Pd atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tb, three Pd, and one Al atom. The Al–Al bond length is 2.86 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Tb, three Pd, and five Al atoms. There are one shorter (2.80 Å) and two longer (2.86 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Pd, and two equivalent Al atoms.

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