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DOE OSTI2020

Materials Data on MgPd3 by Materials Project

MgPd3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Pd atoms to form MgPd12 cuboctahedra that share corners with four equivalent MgPd12 cuboctahedra, corners with twenty-four PdMg4Pd8 cuboctahedra, edges with eight equivalent MgPd12 cuboctahedra, edges with eight equivalent PdMg4Pd4 cuboctahedra, faces with four equivalent MgPd12 cuboctahedra, and faces with six equivalent PdMg4Pd8 cuboctahedra. There are eight shorter (2.80 Å) and four longer (2.84 Å) Mg–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Mg and eight equivalent Pd atoms to form distorted PdMg4Pd8 cuboctahedra that share corners with eight equivalent MgPd12 cuboctahedra, corners with twenty PdMg4Pd8 cuboctahedra, edges with sixteen PdMg4Pd8 cuboctahedra, faces with four equivalent PdMg4Pd8 cuboctahedra, and faces with six equivalent MgPd12 cuboctahedra. All Pd–Pd bond lengths are 2.80 Å. In the second Pd site, Pd is bonded to four equivalent Mg and four equivalent Pd atoms to form distorted PdMg4Pd4 cuboctahedra that share corners with eight equivalent MgPd12 cuboctahedra, corners with sixteen PdMg4Pd8 cuboctahedra, edges with four equivalent MgPd12 cuboctahedra, edges with sixteen PdMg4Pd8 cuboctahedra, and faces with six equivalent PdMg4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3(SbPd2)4 by Materials Project

Tm3(Pd2Sb)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.03 Å) and four longer (3.20 Å) Tm–Pd bond lengths. There are one shorter (2.97 Å) and four longer (3.32 Å) Tm–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 Tm 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 Tm and four Sb atoms. There are one shorter (2.71 Å) and three longer (2.91 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 Tm and eight Pd atoms to form SbTm4Pd8 cuboctahedra that share corners with four equivalent SbTm4Pd8 cuboctahedra, edges with two equivalent SbTm6 octahedra, and faces with eight equivalent SbTm4Pd8 cuboctahedra. In the third Sb site, Sb is bonded to six equivalent Tm atoms to form edge-sharing SbTm6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SnPd)2 by Materials Project

Ce(PdSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Pd and eight Sn atoms. There are four shorter (3.46 Å) and four longer (3.54 Å) Ce–Pd bond lengths. There are four shorter (3.49 Å) and four longer (3.56 Å) Ce–Sn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.67 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Ce and five Sn atoms. There are one shorter (2.60 Å) and four longer (2.68 Å) Pd–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Pd atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ce and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf6Al16Pd7 by Materials Project

Hf6Pd7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Hf, four equivalent Pd, and eight Al atoms. All Hf–Hf bond lengths are 3.19 Å. All Hf–Pd bond lengths are 3.21 Å. There are four shorter (2.90 Å) and four longer (3.24 Å) Hf–Al bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Hf and eight Al atoms to form distorted PdHf4Al8 cuboctahedra that share corners with four equivalent PdHf4Al8 cuboctahedra, corners with eight equivalent AlHf3Pd4 tetrahedra, edges with four equivalent AlHf3Pd4 tetrahedra, and faces with eight equivalent PdHf4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.72 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 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Hf and three equivalent Pd atoms. In the second Al site, Al is bonded to three equivalent Hf and four Pd atoms to form distorted AlHf3Pd4 tetrahedra that share corners with six equivalent PdHf4Al8 cuboctahedra, corners with seven equivalent AlHf3Pd4 tetrahedra, edges with three equivalent PdHf4Al8 cuboctahedra, edges with three equivalent AlHf3Pd4 tetrahedra, and faces with three equivalent AlHf3Pd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Al16Pd7 by Materials Project

Zr6Pd7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Zr, four equivalent Pd, and eight Al atoms. All Zr–Zr bond lengths are 3.29 Å. All Zr–Pd bond lengths are 3.21 Å. There are four shorter (2.93 Å) and four longer (3.20 Å) Zr–Al bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Zr and eight Al atoms to form distorted PdZr4Al8 cuboctahedra that share corners with four equivalent PdZr4Al8 cuboctahedra, corners with eight equivalent AlZr3Pd4 tetrahedra, edges with four equivalent AlZr3Pd4 tetrahedra, and faces with eight equivalent PdZr4Al8 cuboctahedra. There are four shorter (2.54 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 Zr and three equivalent Pd atoms. In the second Al site, Al is bonded to three equivalent Zr and four Pd atoms to form distorted AlZr3Pd4 tetrahedra that share corners with six equivalent PdZr4Al8 cuboctahedra, corners with seven equivalent AlZr3Pd4 tetrahedra, edges with three equivalent PdZr4Al8 cuboctahedra, edges with three equivalent AlZr3Pd4 tetrahedra, and faces with three equivalent AlZr3Pd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2(BiPd)3 by Materials Project

Sr2(PdBi)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Sr2(PdBi)3 ribbon oriented in the (0, 0, 1) direction. Sr is bonded in a linear geometry to one Pd and one Bi atom. The Sr–Pd bond length is 2.55 Å. The Sr–Bi bond length is 3.25 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a linear geometry to one Sr and one Bi atom. The Pd–Bi bond length is 2.64 Å. In the second Pd site, Pd is bonded in a linear geometry to two equivalent Bi atoms. Both Pd–Bi bond lengths are 2.50 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a linear geometry to one Sr 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 Ce8AlPd24 by Materials Project

Ce8Pd24Al 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 AlPd6 octahedra. There are a spread of Ce–Pd bond distances ranging from 2.98–3.01 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 distorted rectangular see-saw-like geometry to four equivalent Ce atoms. In the third Pd site, Pd is bonded in a 1-coordinate geometry to four equivalent Ce and one Al atom. The Pd–Al bond length is 2.46 Å. Al is bonded to six equivalent Pd atoms to form AlPd6 octahedra that share faces with eight equivalent CePd12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaEuPd6 by Materials Project

EuLaPd6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Eu is bonded to twelve Pd atoms to form EuPd12 cuboctahedra that share corners with four equivalent EuPd12 cuboctahedra, corners with eight equivalent LaPd12 cuboctahedra, faces with two equivalent LaPd12 cuboctahedra, and faces with four equivalent EuPd12 cuboctahedra. There are eight shorter (3.03 Å) and four longer (3.05 Å) Eu–Pd bond lengths. La is bonded to twelve Pd atoms to form LaPd12 cuboctahedra that share corners with four equivalent LaPd12 cuboctahedra, corners with eight equivalent EuPd12 cuboctahedra, faces with two equivalent EuPd12 cuboctahedra, and faces with four equivalent LaPd12 cuboctahedra. There are eight shorter (3.03 Å) and four longer (3.05 Å) La–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Eu atoms. In the second Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent La atoms. In the third Pd site, Pd is bonded in a distorted square co-planar geometry to two equivalent Eu and two equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2Pd3Au by Materials Project

Pd3AuSn2 crystallizes in the monoclinic C2/m 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 three equivalent Au and five equivalent Sn atoms. There are two shorter (2.96 Å) and one longer (2.98 Å) Pd–Au bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.69–2.92 Å. In the second Pd site, Pd is bonded in a distorted body-centered cubic geometry to two equivalent Au and six equivalent Sn atoms. Both Pd–Au bond lengths are 2.90 Å. There are four shorter (2.95 Å) and two longer (2.96 Å) Pd–Sn bond lengths. Au is bonded in a 8-coordinate geometry to eight Pd and six equivalent Sn atoms. There are two shorter (3.08 Å) and four longer (3.15 Å) Au–Sn bond lengths. Sn is bonded in a 11-coordinate geometry to eight Pd and three equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd3Rh by Materials Project

Pd3Rh is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rh is bonded to twelve Pd atoms to form RhPd12 cuboctahedra that share corners with four equivalent RhPd12 cuboctahedra, corners with eight equivalent PdPd8Rh4 cuboctahedra, edges with eight equivalent RhPd12 cuboctahedra, edges with sixteen equivalent PdPd8Rh4 cuboctahedra, faces with four equivalent RhPd12 cuboctahedra, and faces with fourteen PdPd8Rh4 cuboctahedra. There are eight shorter (2.77 Å) and four longer (2.79 Å) Rh–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Rh and eight Pd atoms to form PdPd8Rh4 cuboctahedra that share corners with twelve equivalent PdPd8Rh4 cuboctahedra, edges with eight equivalent RhPd12 cuboctahedra, edges with sixteen PdPd8Rh4 cuboctahedra, faces with four equivalent RhPd12 cuboctahedra, and faces with fourteen PdPd8Rh4 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 Rh and eight equivalent Pd atoms to form PdPd8Rh4 cuboctahedra that share corners with four equivalent PdPd8Rh4 cuboctahedra, corners with eight equivalent RhPd12 cuboctahedra, edges with twenty-four PdPd8Rh4 cuboctahedra, faces with six equivalent RhPd12 cuboctahedra, and faces with twelve PdPd8Rh4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SbPd)2 by Materials Project

Ce(PdSb)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Pd and eight Sb atoms. There are four shorter (3.44 Å) and four longer (3.59 Å) Ce–Pd bond lengths. There are four shorter (3.51 Å) and four longer (3.58 Å) Ce–Sb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.70 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Ce and five Sb atoms. There are one shorter (2.58 Å) and four longer (2.68 Å) Pd–Sb bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Pd atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Ce and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3(SnPd)2 by Materials Project

Eu3Pd2Sn2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 7-coordinate geometry to four equivalent Pd and five Sn atoms. There are a spread of Eu–Pd bond distances ranging from 3.06–3.48 Å. There are a spread of Eu–Sn bond distances ranging from 3.34–3.67 Å. In the second Eu site, Eu is bonded in a 9-coordinate geometry to four equivalent Pd and five Sn atoms. There are two shorter (3.37 Å) and two longer (3.38 Å) Eu–Pd bond lengths. There are a spread of Eu–Sn bond distances ranging from 3.26–3.52 Å. Pd is bonded in a 10-coordinate geometry to six Eu, one Pd, and three Sn atoms. The Pd–Pd bond length is 2.94 Å. There are a spread of Pd–Sn bond distances ranging from 2.73–2.79 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Eu and four equivalent Pd atoms to form a mixture of distorted face, edge, and corner-sharing SnEu8Pd4 cuboctahedra. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Eu and two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(AlPd)2 by Materials Project

CePd2Al2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Pd and eight Al atoms. There are four shorter (3.28 Å) and four longer (3.38 Å) Ce–Pd bond lengths. There are four shorter (3.31 Å) and four longer (3.37 Å) Ce–Al 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 and five Al atoms. There are one shorter (2.51 Å) and four longer (2.56 Å) Pd–Al bond lengths. 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 twelve equivalent AlCe4Pd4 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 2.52 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to four equivalent Ce and five Pd atoms. In the second Al site, Al is bonded to four equivalent Ce and four equivalent Pd atoms to form distorted AlCe4Pd4 tetrahedra that share corners with twelve equivalent PdCe4Al4 tetrahedra, edges with two equivalent PdCe4Al4 tetrahedra, edges with four equivalent AlCe4Pd4 tetrahedra, and faces with four equivalent AlCe4Pd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3(SbPd2)4 by Materials Project

Ho3(Pd2Sb)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.04 Å) and four longer (3.22 Å) Ho–Pd bond lengths. There are one shorter (2.98 Å) and four longer (3.33 Å) Ho–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 Ho 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 Ho and four Sb atoms. There are one shorter (2.73 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 Ho and eight Pd atoms to form SbHo4Pd8 cuboctahedra that share corners with four equivalent SbHo4Pd8 cuboctahedra, edges with two equivalent SbHo6 octahedra, and faces with eight equivalent SbHo4Pd8 cuboctahedra. In the third Sb site, Sb is bonded to six equivalent Ho atoms to form edge-sharing SbHo6 octahedra.

36 MATERIALS SCIENCE↗
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↗