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DOE OSTI2020

Materials Data on Sc6Al16Pd7 by Materials Project

Sc6Pd7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four equivalent Pd and eight Al atoms. All Sc–Pd bond lengths are 3.20 Å. There are four shorter (2.93 Å) and four longer (3.16 Å) Sc–Al bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Sc and eight Al atoms to form distorted PdSc4Al8 cuboctahedra that share corners with four equivalent PdSc4Al8 cuboctahedra, corners with eight equivalent AlSc3Pd4 tetrahedra, edges with four equivalent AlSc3Pd4 tetrahedra, and faces with eight equivalent PdSc4Al8 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.73 Å) Pd–Al bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pd–Al bond lengths are 2.60 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent Pd atoms. In the second Al site, Al is bonded to three equivalent Sc and four Pd atoms to form distorted AlSc3Pd4 tetrahedra that share corners with six equivalent PdSc4Al8 cuboctahedra, corners with seven equivalent AlSc3Pd4 tetrahedra, edges with three equivalent PdSc4Al8 cuboctahedra, edges with three equivalent AlSc3Pd4 tetrahedra, and faces with three equivalent AlSc3Pd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrPd3 by Materials Project

Pd3Ir is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ir is bonded to twelve Pd atoms to form IrPd12 cuboctahedra that share corners with four equivalent IrPd12 cuboctahedra, corners with eight equivalent PdIr4Pd8 cuboctahedra, edges with eight equivalent IrPd12 cuboctahedra, edges with sixteen equivalent PdIr4Pd8 cuboctahedra, faces with four equivalent IrPd12 cuboctahedra, and faces with fourteen PdIr4Pd8 cuboctahedra. There are eight shorter (2.77 Å) and four longer (2.79 Å) Ir–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Ir and eight Pd atoms to form PdIr4Pd8 cuboctahedra that share corners with twelve equivalent PdIr4Pd8 cuboctahedra, edges with eight equivalent IrPd12 cuboctahedra, edges with sixteen PdIr4Pd8 cuboctahedra, faces with four equivalent IrPd12 cuboctahedra, and faces with fourteen PdIr4Pd8 cuboctahedra. There are four shorter (2.77 Å) and four longer (2.79 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded to four equivalent Ir and eight equivalent Pd atoms to form PdIr4Pd8 cuboctahedra that share corners with four equivalent PdIr4Pd8 cuboctahedra, corners with eight equivalent IrPd12 cuboctahedra, edges with twenty-four PdIr4Pd8 cuboctahedra, faces with six equivalent IrPd12 cuboctahedra, and faces with twelve PdIr4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti6Al16Pd7 by Materials Project

Ti6Pd7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 4-coordinate geometry to four equivalent Ti, four equivalent Pd, and eight Al atoms. All Ti–Ti bond lengths are 2.98 Å. All Ti–Pd bond lengths are 3.20 Å. There are four shorter (2.76 Å) and four longer (3.28 Å) Ti–Al bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to four equivalent Ti and eight Al atoms. There are four shorter (2.50 Å) and four longer (2.68 Å) Pd–Al bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pd–Al bond lengths are 2.55 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to three equivalent Ti and three equivalent Pd atoms. In the second Al site, Al is bonded to three equivalent Ti and four Pd atoms to form a mixture of distorted edge, face, and corner-sharing AlTi3Pd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3(SbPd2)4 by Materials Project

Tb3(Pd2Sb)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.05 Å) and four longer (3.24 Å) Tb–Pd bond lengths. There are one shorter (2.99 Å) and four longer (3.34 Å) Tb–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 Tb 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 Tb 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 Tb and eight Pd atoms to form SbTb4Pd8 cuboctahedra that share corners with four equivalent SbTb4Pd8 cuboctahedra, edges with two equivalent SbTb6 octahedra, and faces with eight equivalent SbTb4Pd8 cuboctahedra. In the third Sb site, Sb is bonded to six equivalent Tb atoms to form edge-sharing SbTb6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3(SbPd2)4 by Materials Project

Er3Pd8Sb4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.04 Å) and four longer (3.21 Å) Er–Pd bond lengths. There are one shorter (2.97 Å) and four longer (3.33 Å) Er–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 Er and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.70 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to three equivalent Er and four Sb atoms. There are one shorter (2.72 Å) and three longer (2.92 Å) Pd–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to four equivalent Er and eight Pd atoms to form SbEr4Pd8 cuboctahedra that share corners with four equivalent SbEr4Pd8 cuboctahedra, edges with two equivalent SbEr6 octahedra, and faces with eight equivalent SbEr4Pd8 cuboctahedra. In the second Sb site, Sb is bonded to six equivalent Er atoms to form edge-sharing SbEr6 octahedra. In the third Sb site, Sb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6Te2Pd by Materials Project

Sc6PdTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Pd and one Te atom. Both Sc–Pd bond lengths are 2.77 Å. The Sc–Te bond length is 3.01 Å. In the second Sc site, Sc is bonded to two equivalent Pd and three Te atoms to form distorted edge-sharing ScTe3Pd2 square pyramids. Both Sc–Pd bond lengths are 2.78 Å. There are one shorter (2.92 Å) and two longer (3.00 Å) Sc–Te bond lengths. In the third Sc site, Sc is bonded in a 4-coordinate geometry to one Pd and four Te atoms. The Sc–Pd bond length is 3.35 Å. There are a spread of Sc–Te bond distances ranging from 2.94–3.11 Å. In the fourth Sc site, Sc is bonded in a 5-coordinate geometry to three equivalent Pd and two equivalent Te atoms. There are two shorter (2.84 Å) and one longer (2.92 Å) Sc–Pd bond lengths. Both Sc–Te bond lengths are 3.05 Å. In the fifth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.95 Å) and two longer (2.99 Å) Sc–Te bond lengths. In the sixth Sc site, Sc is bonded in a 2-coordinate geometry to one Pd and one Te atom. The Sc–Pd bond length is 3.20 Å. The Sc–Te bond length is 2.95 Å. Pd is bonded in a 7-coordinate geometry to nine Sc atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3(SbPd2)4 by Materials Project

Y3(Pd2Sb)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y 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) Y–Pd bond lengths. There are one shorter (2.96 Å) and four longer (3.33 Å) Y–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 Y 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 Y and four Sb atoms. There are one shorter (2.72 Å) and three longer (2.92 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 Y and eight Pd atoms to form SbY4Pd8 cuboctahedra that share corners with four equivalent SbY4Pd8 cuboctahedra, edges with two equivalent SbY6 octahedra, and faces with eight equivalent SbY4Pd8 cuboctahedra. In the third Sb site, Sb is bonded to six equivalent Y atoms to form edge-sharing SbY6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd3F by Materials Project

Pd3F 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 4-coordinate geometry to four equivalent Pd and four equivalent F atoms. All Pd–Pd bond lengths are 2.68 Å. All Pd–F bond lengths are 2.68 Å. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. F is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2(BiPd)3 by Materials Project

Eu2(PdBi)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Eu2(PdBi)3 ribbon oriented in the (0, 0, 1) direction. Eu is bonded in a linear geometry to one Pd and one Bi atom. The Eu–Pd bond length is 2.52 Å. The Eu–Bi bond length is 3.18 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a linear geometry to one Eu and one Bi atom. The Pd–Bi bond length is 2.68 Å. In the second Pd site, Pd is bonded in a linear geometry to two equivalent Bi atoms. Both Pd–Bi bond lengths are 2.58 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a linear geometry to one Eu and one Pd atom. In the second Bi site, Bi is bonded in a linear geometry to two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Pd5 by Materials Project

Mg3Pd5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to eight Pd atoms. There are a spread of Mg–Pd bond distances ranging from 2.64–2.76 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Pd atoms. There are a spread of Mg–Pd bond distances ranging from 2.67–2.96 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six Mg atoms. In the second Pd site, Pd is bonded in a 5-coordinate geometry to five Mg atoms. In the third Pd site, Pd is bonded in a 8-coordinate geometry to six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiPd7 by Materials Project

Pd7Li crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent Pd atoms to form LiPd12 cuboctahedra that share corners with twelve equivalent LiPd12 cuboctahedra and faces with six equivalent PdPd12 cuboctahedra. All Li–Pd bond lengths are 2.77 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 LiPd12 cuboctahedra. All Pd–Pd bond lengths are 2.77 Å. In the second Pd site, Pd is bonded in a distorted linear geometry to two equivalent Li and two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd3W by Materials Project

WPd3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. W is bonded to twelve Pd atoms to form WPd12 cuboctahedra that share corners with four equivalent WPd12 cuboctahedra, corners with eight equivalent PdPd8W4 cuboctahedra, edges with eight equivalent WPd12 cuboctahedra, edges with sixteen equivalent PdPd8W4 cuboctahedra, faces with four equivalent WPd12 cuboctahedra, and faces with fourteen PdPd8W4 cuboctahedra. There are four shorter (2.75 Å) and eight longer (2.80 Å) W–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent W and eight Pd atoms to form PdPd8W4 cuboctahedra that share corners with twelve equivalent PdPd8W4 cuboctahedra, edges with eight equivalent WPd12 cuboctahedra, edges with sixteen PdPd8W4 cuboctahedra, faces with four equivalent WPd12 cuboctahedra, and faces with fourteen PdPd8W4 cuboctahedra. There are four shorter (2.75 Å) and four longer (2.80 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded to four equivalent W and eight equivalent Pd atoms to form PdPd8W4 cuboctahedra that share corners with four equivalent PdPd8W4 cuboctahedra, corners with eight equivalent WPd12 cuboctahedra, edges with twenty-four PdPd8W4 cuboctahedra, faces with six equivalent WPd12 cuboctahedra, and faces with twelve PdPd8W4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(GaPd)2 by Materials Project

Ce(PdGa)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to eight Pd and eight Ga atoms. There are four shorter (3.27 Å) and four longer (3.41 Å) Ce–Pd bond lengths. There are four shorter (3.32 Å) and four longer (3.34 Å) Ce–Ga bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Ce and four equivalent Ga atoms to form distorted PdCe4Ga4 tetrahedra that share corners with twelve equivalent GaCe4Pd4 tetrahedra, edges with two equivalent GaCe4Pd4 tetrahedra, edges with four equivalent PdCe4Ga4 tetrahedra, and faces with four equivalent PdCe4Ga4 tetrahedra. All Pd–Ga bond lengths are 2.54 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. There are one shorter (2.49 Å) and four longer (2.55 Å) Pd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ce and four equivalent Pd atoms to form distorted GaCe4Pd4 tetrahedra that share corners with twelve equivalent PdCe4Ga4 tetrahedra, edges with two equivalent PdCe4Ga4 tetrahedra, edges with four equivalent GaCe4Pd4 tetrahedra, and faces with four equivalent GaCe4Pd4 tetrahedra. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BPd6 by Materials Project

Pd6B is gamma plutonium structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Pd6B clusters. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a single-bond geometry to one B atom. The Pd–B bond length is 2.08 Å. In the second Pd site, Pd is bonded in a single-bond geometry to one B atom. The Pd–B bond length is 2.08 Å. In the third Pd site, Pd is bonded in a single-bond geometry to one B atom. The Pd–B bond length is 2.07 Å. B is bonded in an octahedral geometry to six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(SnPd)2 by Materials Project

Eu(PdSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to eight Pd and eight Sn atoms. There are four shorter (3.53 Å) and four longer (3.58 Å) Eu–Pd bond lengths. There are four shorter (3.59 Å) and four longer (3.60 Å) Eu–Sn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Eu and five Sn atoms. There are one shorter (2.65 Å) and four longer (2.74 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Eu and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.68 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Eu and four equivalent Pd atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to four equivalent Eu and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(BiPd)2 by Materials Project

Eu(PdBi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Eu is bonded in a 4-coordinate geometry to eight Pd and eight Bi atoms. There are four shorter (3.56 Å) and four longer (3.76 Å) Eu–Pd bond lengths. There are four shorter (3.69 Å) and four longer (3.73 Å) Eu–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 Eu 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 Eu and five Bi atoms. There are one shorter (2.71 Å) and four longer (2.81 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 Eu and four equivalent Pd atoms. In the second Bi site, Bi is bonded in a 5-coordinate geometry to four equivalent Eu and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb11In9Pd4 by Materials Project

Tb11Pd4In9 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to two equivalent Pd and six In atoms. Both Tb–Pd bond lengths are 2.89 Å. There are four shorter (3.24 Å) and two longer (3.40 Å) Tb–In bond lengths. In the second Tb site, Tb is bonded in a distorted body-centered cubic geometry to eight In atoms. There are four shorter (3.31 Å) and four longer (3.41 Å) Tb–In bond lengths. In the third Tb site, Tb is bonded in a 10-coordinate geometry to four equivalent Pd and six In atoms. All Tb–Pd bond lengths are 2.98 Å. There are two shorter (3.34 Å) and four longer (3.40 Å) Tb–In bond lengths. In the fourth Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Pd and six In atoms. All Tb–Pd bond lengths are 2.94 Å. There are two shorter (3.42 Å) and four longer (3.45 Å) Tb–In bond lengths. In the fifth Tb site, Tb is bonded in a distorted body-centered cubic geometry to eight equivalent In atoms. All Tb–In bond lengths are 3.26 Å. Pd is bonded in a 9-coordinate geometry to six Tb and three In atoms. There are a spread of Pd–In bond distances ranging from 3.05–3.16 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Tb, one Pd, and one In atom. The In–In bond length is 3.14 Å. In the second In site, In is bonded in a 10-coordinate geometry to eight Tb, one Pd, and one In atom. The In–In bond length is 3.13 Å. In the third In site, In is bonded to eight Tb and four equivalent Pd atoms to form face-sharing InTb8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Pd5 by Materials Project

Mn3Pd5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. There are four shorter (2.62 Å) and four longer (2.75 Å) Mn–Pd bond lengths. In the second Mn site, Mn is bonded in a 10-coordinate geometry to ten Pd atoms. There are a spread of Mn–Pd bond distances ranging from 2.73–2.79 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Mn atoms to form distorted edge-sharing PdMn4 cuboctahedra. In the second Pd site, Pd is bonded in a 12-coordinate geometry to six Mn atoms. In the third Pd site, Pd is bonded in a 6-coordinate geometry to six Mn atoms.

36 MATERIALS SCIENCE↗