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DOE OSTI2020

Materials Data on Gd3(P3Pd10)2 by Materials Project

Gd3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded to sixteen Pd atoms to form distorted GdPd16 tetrahedra that share edges with six equivalent GdPd16 tetrahedra and faces with four equivalent GdP6Pd12 cuboctahedra. There are four shorter (2.88 Å) and twelve longer (3.36 Å) Gd–Pd bond lengths. In the second Gd site, Gd is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing GdP6Pd12 cuboctahedra. All Gd–Pd bond lengths are 3.01 Å. All Gd–P bond lengths are 3.23 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Gd, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.06 Å. All Pd–P bond lengths are 2.51 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Gd, nine Pd, and two equivalent P atoms. There are one shorter (2.69 Å) and four longer (3.01 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.40 Å. P is bonded in a 9-coordinate geometry to one Gd and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlPd3 by Materials Project

Pd3Tl is Uranium Silicide-like structured and 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 to eight Pd and four equivalent Tl atoms to form PdTl4Pd8 cuboctahedra that share corners with four equivalent TlPd12 cuboctahedra, corners with sixteen PdTl4Pd8 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with five equivalent TlPd12 cuboctahedra, and faces with nine PdTl4Pd8 cuboctahedra. There are four shorter (2.85 Å) and four longer (2.88 Å) Pd–Pd bond lengths. All Pd–Tl bond lengths are 2.95 Å. In the second Pd site, Pd is bonded to four equivalent Pd and four equivalent Tl atoms to form distorted PdTl4Pd4 cuboctahedra that share corners with eight equivalent TlPd12 cuboctahedra, corners with sixteen PdTl4Pd8 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, and faces with six PdTl4Pd4 cuboctahedra. All Pd–Tl bond lengths are 2.87 Å. In the third Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve PdTl4Pd4 cuboctahedra, edges with eight equivalent TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with fourteen PdTl4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.95 Å. All Pd–Tl bond lengths are 2.87 Å. Tl is bonded to twelve Pd atoms to form TlPd12 cuboctahedra that share corners with eight equivalent TlPd12 cuboctahedra, corners with twelve PdTl4Pd8 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with five equivalent TlPd12 cuboctahedra, and faces with nine PdTl4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Al6Pd3Pt by Materials Project

U2PtPd3Al6 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a distorted hexagonal planar geometry to one Pt and five Pd atoms. The U–Pt bond length is 3.09 Å. There are two shorter (3.09 Å) and three longer (3.10 Å) U–Pd bond lengths. In the second U site, U is bonded in a distorted hexagonal planar geometry to two equivalent Pt and four Pd atoms. Both U–Pt bond lengths are 3.10 Å. There are one shorter (3.10 Å) and three longer (3.11 Å) U–Pd bond lengths. Pt is bonded in a 12-coordinate geometry to three U and six Al atoms. All Pt–Al bond lengths are 2.62 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three U and six Al atoms. All Pd–Al bond lengths are 2.62 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three U and six Al atoms. There are two shorter (2.61 Å) and four longer (2.63 Å) Pd–Al bond lengths. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three U and six Al atoms. There are four shorter (2.62 Å) and two longer (2.63 Å) Pd–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Pt and two equivalent Pd atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to four Pd atoms. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Pt and two equivalent Pd atoms. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(P3Pd10)2 by Materials Project

Ce3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to sixteen Pd atoms to form distorted CePd16 tetrahedra that share edges with six equivalent CePd16 tetrahedra and faces with four equivalent CeP6Pd12 cuboctahedra. There are four shorter (2.86 Å) and twelve longer (3.36 Å) Ce–Pd bond lengths. In the second Ce site, Ce is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing CeP6Pd12 cuboctahedra. All Ce–Pd bond lengths are 3.01 Å. All Ce–P bond lengths are 3.26 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Ce, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.05 Å. All Pd–P bond lengths are 2.50 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Ce, nine Pd, and two equivalent P atoms. There are one shorter (2.69 Å) and four longer (3.01 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.41 Å. P is bonded in a 9-coordinate geometry to one Ce and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3(P3Pd10)2 by Materials Project

Ho3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to sixteen Pd atoms to form distorted HoPd16 tetrahedra that share edges with six equivalent HoPd16 tetrahedra and faces with four equivalent HoP6Pd12 cuboctahedra. There are four shorter (2.84 Å) and twelve longer (3.35 Å) Ho–Pd bond lengths. In the second Ho site, Ho is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing HoP6Pd12 cuboctahedra. All Ho–Pd bond lengths are 2.99 Å. All Ho–P bond lengths are 3.24 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Ho, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.04 Å. All Pd–P bond lengths are 2.49 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Ho, nine Pd, and two equivalent P atoms. There are one shorter (2.69 Å) and four longer (2.99 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.40 Å. P is bonded in a 9-coordinate geometry to one Ho and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoGePd by Materials Project

HoPdGe crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Ho–Pd bond distances ranging from 2.96–3.15 Å. There are a spread of Ho–Ge bond distances ranging from 3.06–3.25 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.10 Å) and four longer (3.13 Å) Ho–Pd bond lengths. There are four shorter (3.10 Å) and two longer (3.22 Å) Ho–Ge bond lengths. In the third Ho site, Ho is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are four shorter (3.22 Å) and two longer (3.24 Å) Ho–Pd bond lengths. There are two shorter (3.00 Å) and four longer (3.04 Å) Ho–Ge bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Ho, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.02 Å. There are two shorter (2.56 Å) and one longer (2.59 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Ho and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.58–2.82 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Ho and four Pd atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ho, three Pd, and one Ge atom. The Ge–Ge bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2(PdPt)3 by Materials Project

Sn2(PtPd)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Pt, four equivalent Pd, and four equivalent Sn atoms to form PtSn4Pd4Pt4 cuboctahedra that share corners with four equivalent PtSn4Pd4Pt4 cuboctahedra, corners with eight equivalent PdSn4Pd4Pt4 cuboctahedra, edges with eight equivalent PtSn4Pd8 cuboctahedra, edges with eight equivalent PdSn4Pd2Pt6 cuboctahedra, edges with eight equivalent SnPd6Pt6 cuboctahedra, faces with four equivalent SnPd6Pt6 cuboctahedra, faces with six PdSn4Pd2Pt6 cuboctahedra, and faces with eight PtSn4Pd4Pt4 cuboctahedra. All Pt–Pt bond lengths are 2.87 Å. All Pt–Pd bond lengths are 2.86 Å. All Pt–Sn bond lengths are 2.87 Å. In the second Pt site, Pt is bonded to eight Pd and four equivalent Sn atoms to form PtSn4Pd8 cuboctahedra that share corners with twelve PtSn4Pd8 cuboctahedra, edges with eight equivalent PtSn4Pd4Pt4 cuboctahedra, edges with eight equivalent PdSn4Pd2Pt6 cuboctahedra, edges with eight equivalent SnPd6Pt6 cuboctahedra, faces with four equivalent SnPd6Pt6 cuboctahedra, faces with six PtSn4Pd8 cuboctahedra, and faces with eight PdSn4Pd2Pt6 cuboctahedra. All Pt–Pd bond lengths are 2.87 Å. All Pt–Sn bond lengths are 2.85 Å. In the third Pt site, Pt is bonded to four equivalent Pt, four equivalent Pd, and four equivalent Sn atoms to form PtSn4Pd4Pt4 cuboctahedra that share corners with twelve PtSn4Pd8 cuboctahedra, edges with eight equivalent SnPd6Pt6 cuboctahedra, edges with sixteen PdSn4Pd2Pt6 cuboctahedra, faces with four equivalent PdSn4Pd2Pt6 cuboctahedra, faces with four equivalent SnPd6Pt6 cuboctahedra, and faces with ten PtSn4Pd4Pt4 cuboctahedra. All Pt–Pd bond lengths are 2.87 Å. All Pt–Sn bond lengths are 2.87 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six Pt, two equivalent Pd, and four equivalent Sn atoms to form PdSn4Pd2Pt6 cuboctahedra that share corners with twelve equivalent PdSn4Pd2Pt6 cuboctahedra, edges with four equivalent PdSn4Pd4Pt4 cuboctahedra, edges with eight equivalent SnPd6Pt6 cuboctahedra, edges with twelve PtSn4Pd4Pt4 cuboctahedra, faces with four equivalent SnPd6Pt6 cuboctahedra, faces with six PtSn4Pd4Pt4 cuboctahedra, and faces with eight PdSn4Pd2Pt6 cuboctahedra. Both Pd–Pd bond lengths are 2.86 Å. All Pd–Sn bond lengths are 2.87 Å. In the second Pd site, Pd is bonded to four equivalent Pt, four equivalent Pd, and four equivalent Sn atoms to form PdSn4Pd4Pt4 cuboctahedra that share corners with four equivalent PdSn4Pd4Pt4 cuboctahedra, corners with eight equivalent PtSn4Pd4Pt4 cuboctahedra, edges with eight equivalent PtSn4Pd4Pt4 cuboctahedra, edges with eight equivalent PdSn4Pd2Pt6 cuboctahedra, edges with eight equivalent SnPd6Pt6 cuboctahedra, faces with four equivalent SnPd6Pt6 cuboctahedra, faces with six PtSn4Pd4Pt4 cuboctahedra, and faces with eight PdSn4Pd2Pt6 cuboctahedra. All Pd–Sn bond lengths are 2.86 Å. Sn is bonded to six Pt and six Pd atoms to form SnPd6Pt6 cuboctahedra that share corners with twelve equivalent SnPd6Pt6 cuboctahedra, edges with twelve PtSn4Pd4Pt4 cuboctahedra, edges with twelve PdSn4Pd2Pt6 cuboctahedra, faces with six PtSn4Pd4Pt4 cuboctahedra, faces with six PdSn4Pd2Pt6 cuboctahedra, and faces with six equivalent SnPd6Pt6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyGePd by Materials Project

DyPdGe crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Dy–Pd bond distances ranging from 2.96–3.15 Å. There are a spread of Dy–Ge bond distances ranging from 3.06–3.23 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.10 Å) and four longer (3.13 Å) Dy–Pd bond lengths. There are four shorter (3.12 Å) and two longer (3.20 Å) Dy–Ge bond lengths. In the third Dy site, Dy is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are four shorter (3.22 Å) and two longer (3.23 Å) Dy–Pd bond lengths. There are two shorter (3.01 Å) and four longer (3.04 Å) Dy–Ge bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Dy, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.03 Å. There are two shorter (2.55 Å) and one longer (2.58 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Dy and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.57–2.83 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Dy and four Pd atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Dy, three Pd, and one Ge atom. The Ge–Ge bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2(PdAu)3 by Materials Project

Fe2(PdAu)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Fe is bonded to six Pd and six Au atoms to form FePd6Au6 cuboctahedra that share corners with twelve equivalent FePd6Au6 cuboctahedra, edges with twelve PdFe4Pd4Au4 cuboctahedra, edges with twelve AuFe4Pd6Au2 cuboctahedra, faces with six equivalent FePd6Au6 cuboctahedra, faces with six PdFe4Pd4Au4 cuboctahedra, and faces with six AuFe4Pd6Au2 cuboctahedra. There are four shorter (2.74 Å) and two longer (2.83 Å) Fe–Pd bond lengths. There are four shorter (2.82 Å) and two longer (2.83 Å) Fe–Au bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Fe, four equivalent Pd, and four equivalent Au atoms to form distorted PdFe4Pd4Au4 cuboctahedra that share corners with four equivalent PdFe4Pd4Au4 cuboctahedra, corners with eight equivalent AuFe4Pd4Au4 cuboctahedra, edges with eight equivalent FePd6Au6 cuboctahedra, edges with eight equivalent PdFe4Au8 cuboctahedra, edges with eight equivalent AuFe4Pd6Au2 cuboctahedra, faces with four equivalent FePd6Au6 cuboctahedra, faces with six AuFe4Pd6Au2 cuboctahedra, and faces with eight PdFe4Pd4Au4 cuboctahedra. All Pd–Pd bond lengths are 2.82 Å. All Pd–Au bond lengths are 2.77 Å. In the second Pd site, Pd is bonded to four equivalent Fe and eight Au atoms to form PdFe4Au8 cuboctahedra that share corners with twelve PdFe4Au8 cuboctahedra, edges with eight equivalent FePd6Au6 cuboctahedra, edges with eight equivalent PdFe4Pd4Au4 cuboctahedra, edges with eight equivalent AuFe4Pd6Au2 cuboctahedra, faces with four equivalent FePd6Au6 cuboctahedra, faces with six PdFe4Au8 cuboctahedra, and faces with eight AuFe4Pd6Au2 cuboctahedra. There are four shorter (2.80 Å) and four longer (2.82 Å) Pd–Au bond lengths. In the third Pd site, Pd is bonded to four equivalent Fe, four equivalent Pd, and four equivalent Au atoms to form distorted PdFe4Pd4Au4 cuboctahedra that share corners with twelve PdFe4Au8 cuboctahedra, edges with eight equivalent FePd6Au6 cuboctahedra, edges with sixteen AuFe4Pd6Au2 cuboctahedra, faces with four equivalent FePd6Au6 cuboctahedra, faces with four equivalent AuFe4Pd6Au2 cuboctahedra, and faces with ten PdFe4Pd4Au4 cuboctahedra. All Pd–Au bond lengths are 2.77 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Fe, six Pd, and two equivalent Au atoms to form distorted AuFe4Pd6Au2 cuboctahedra that share corners with twelve equivalent AuFe4Pd6Au2 cuboctahedra, edges with four equivalent AuFe4Pd4Au4 cuboctahedra, edges with eight equivalent FePd6Au6 cuboctahedra, edges with twelve PdFe4Pd4Au4 cuboctahedra, faces with four equivalent FePd6Au6 cuboctahedra, faces with six PdFe4Pd4Au4 cuboctahedra, and faces with eight AuFe4Pd6Au2 cuboctahedra. Both Au–Au bond lengths are 2.80 Å. In the second Au site, Au is bonded to four equivalent Fe, four equivalent Pd, and four equivalent Au atoms to form distorted AuFe4Pd4Au4 cuboctahedra that share corners with four equivalent AuFe4Pd4Au4 cuboctahedra, corners with eight equivalent PdFe4Pd4Au4 cuboctahedra, edges with eight equivalent FePd6Au6 cuboctahedra, edges with eight equivalent PdFe4Pd4Au4 cuboctahedra, edges with eight equivalent AuFe4Pd6Au2 cuboctahedra, faces with four equivalent FePd6Au6 cuboctahedra, faces with six PdFe4Pd4Au4 cuboctahedra, and faces with eight AuFe4Pd6Au2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3(P3Pd10)2 by Materials Project

Tm3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to sixteen Pd atoms to form distorted TmPd16 tetrahedra that share edges with six equivalent TmPd16 tetrahedra and faces with four equivalent TmPd12 cuboctahedra. There are four shorter (2.83 Å) and twelve longer (3.34 Å) Tm–Pd bond lengths. In the second Tm site, Tm is bonded to twelve equivalent Pd atoms to form distorted face-sharing TmPd12 cuboctahedra. All Tm–Pd bond lengths are 2.98 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Tm, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.03 Å. All Pd–P bond lengths are 2.49 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Tm, nine Pd, and two equivalent P atoms. There are one shorter (2.70 Å) and four longer (2.98 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.39 Å. P is bonded in a 9-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3Pd5 by Materials Project

Pd5Bi3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted body-centered cubic geometry to five Pd and three equivalent Bi atoms. There are a spread of Pd–Pd bond distances ranging from 2.64–2.83 Å. All Pd–Bi bond lengths are 2.74 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two Pd and six Bi atoms. The Pd–Pd bond length is 2.89 Å. There are three shorter (2.85 Å) and three longer (2.95 Å) Pd–Bi bond lengths. In the third Pd site, Pd is bonded in a 12-coordinate geometry to six equivalent Pd atoms. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six equivalent Pd atoms. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce8SbPd24 by Materials Project

Ce8Pd24Sb 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, edges with six equivalent PdCe4Pd8 cuboctahedra, faces with three equivalent PdCe4Pd8 cuboctahedra, faces with six equivalent CePd12 cuboctahedra, and a faceface with one SbPd6 octahedra. There are a spread of Ce–Pd bond distances ranging from 3.01–3.04 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to four equivalent Ce and one Sb atom. The Pd–Sb bond length is 2.69 Å. In the second 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 2.93 Å. In the third Pd site, Pd is bonded to four equivalent Ce and eight Pd atoms to form distorted PdCe4Pd8 cuboctahedra that share edges with eight equivalent CePd12 cuboctahedra, faces with four equivalent CePd12 cuboctahedra, and faces with six equivalent PdCe4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.94 Å. Sb is bonded to six equivalent Pd atoms to form SbPd6 octahedra that share faces with eight equivalent CePd12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2B5Pd14 by Materials Project

Y2Pd14B5 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to fourteen Pd and four equivalent B atoms. There are a spread of Y–Pd bond distances ranging from 2.78–3.43 Å. All Y–B bond lengths are 3.14 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted linear geometry to two equivalent Y and two equivalent B atoms. Both Pd–B bond lengths are 2.40 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Y and two equivalent B atoms. Both Pd–B bond lengths are 2.19 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to two equivalent Y and two equivalent B atoms. Both Pd–B bond lengths are 2.21 Å. In the fourth Pd site, Pd is bonded in a 3-coordinate geometry to two equivalent Y and three B atoms. There are one shorter (2.20 Å) and two longer (2.37 Å) Pd–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a square co-planar geometry to four equivalent Pd atoms. In the second B site, B is bonded in a 7-coordinate geometry to two equivalent Y and seven Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce8SnPd24 by Materials Project

Ce8Pd24Sn 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, edges with six equivalent PdCe4Pd8 cuboctahedra, faces with three equivalent PdCe4Pd8 cuboctahedra, faces with six equivalent CePd12 cuboctahedra, and a faceface with one SnPd6 octahedra. There are six shorter (3.01 Å) and six longer (3.03 Å) Ce–Pd bond lengths. 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 2.93 Å. In the second Pd site, Pd is bonded to four equivalent Ce and eight Pd atoms to form distorted PdCe4Pd8 cuboctahedra that share edges with eight equivalent CePd12 cuboctahedra, faces with four equivalent CePd12 cuboctahedra, and faces with six equivalent PdCe4Pd8 cuboctahedra. 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 Sn atom. The Pd–Sn bond length is 2.68 Å. Sn is bonded to six equivalent Pd atoms to form SnPd6 octahedra that share faces with eight equivalent CePd12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2SnPd3 by Materials Project

Mn2Pd3Sn is Heusler-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Pd atoms. There are six shorter (2.75 Å) and two longer (2.83 Å) Mn–Pd bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Pd atoms. There are a spread of Mn–Pd bond distances ranging from 2.66–2.83 Å. In the third Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. There are two shorter (2.72 Å) and six longer (2.73 Å) Mn–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four equivalent Sn atoms. There are three shorter (2.76 Å) and one longer (2.80 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded in a distorted body-centered cubic geometry to seven Mn and one Sn atom. The Pd–Sn bond length is 2.81 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to five Mn and three equivalent Sn atoms. All Pd–Sn bond lengths are 2.76 Å. Sn is bonded in a distorted body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2PdRh2 by Materials Project

Mo2Rh2Pd is beta-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Mo and six Rh atoms to form MoMo6Rh6 cuboctahedra that share corners with six equivalent PdPd6Rh6 cuboctahedra, corners with twelve MoMo6Rh6 cuboctahedra, edges with six equivalent MoMo6Rh6 cuboctahedra, edges with twelve RhMo6Rh6 cuboctahedra, a faceface with one PdPd6Rh6 cuboctahedra, faces with seven MoMo6Rh6 cuboctahedra, and faces with twelve RhMo3Pd3Rh6 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. There are three shorter (2.65 Å) and three longer (2.79 Å) Mo–Rh bond lengths. In the second Mo site, Mo is bonded to six equivalent Mo and six Rh atoms to form MoMo6Rh6 cuboctahedra that share corners with eighteen MoMo6Rh6 cuboctahedra, edges with six equivalent MoMo6Rh6 cuboctahedra, edges with twelve RhMo6Rh6 cuboctahedra, faces with eight MoMo6Rh6 cuboctahedra, and faces with twelve RhMo6Rh6 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Rh bond lengths are 2.74 Å. In the third Mo site, Mo is bonded to nine Mo and three equivalent Rh atoms to form MoMo9Rh3 cuboctahedra that share corners with six equivalent PdMo3Pd6Rh3 cuboctahedra, corners with twelve MoMo6Rh6 cuboctahedra, edges with six equivalent RhMo6Rh6 cuboctahedra, edges with twelve MoMo9Rh3 cuboctahedra, a faceface with one PdMo3Pd6Rh3 cuboctahedra, faces with six equivalent RhMo6Rh6 cuboctahedra, and faces with thirteen MoMo6Rh6 cuboctahedra. There are six shorter (2.78 Å) and three longer (2.89 Å) Mo–Mo bond lengths. All Mo–Rh bond lengths are 2.72 Å. In the fourth Mo site, Mo is bonded to nine Mo and three equivalent Pd atoms to form MoMo9Pd3 cuboctahedra that share corners with six equivalent MoMo9Pd3 cuboctahedra, corners with twelve RhMo6Rh6 cuboctahedra, edges with six equivalent PdMo3Pd6Rh3 cuboctahedra, edges with twelve MoMo9Rh3 cuboctahedra, faces with two RhPd6Rh6 cuboctahedra, faces with six equivalent PdMo3Pd6Rh3 cuboctahedra, and faces with twelve MoMo9Rh3 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Pd bond lengths are 2.72 Å. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded to six equivalent Rh and six Pd atoms to form RhPd6Rh6 cuboctahedra that share corners with six equivalent MoMo9Pd3 cuboctahedra, corners with twelve RhPd6Rh6 cuboctahedra, edges with six equivalent RhPd6Rh6 cuboctahedra, edges with twelve PdMo3Pd6Rh3 cuboctahedra, a faceface with one MoMo9Pd3 cuboctahedra, faces with seven RhPd6Rh6 cuboctahedra, and faces with twelve PdMo3Pd6Rh3 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. There are three shorter (2.75 Å) and three longer (2.79 Å) Rh–Pd bond lengths. In the second Rh site, Rh is bonded to three equivalent Mo, six equivalent Rh, and three equivalent Pd atoms to form RhMo3Pd3Rh6 cuboctahedra that share corners with eighteen RhMo6Rh6 cuboctahedra, edges with six equivalent MoMo6Rh6 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with six equivalent PdPd6Rh6 cuboctahedra, faces with six equivalent MoMo6Rh6 cuboctahedra, faces with six equivalent PdPd6Rh6 cuboctahedra, and faces with eight RhPd6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. All Rh–Pd bond lengths are 2.82 Å. In the third Rh site, Rh is bonded to six Mo and six equivalent Rh atoms to form RhMo6Rh6 cuboctahedra that share corners with eighteen RhMo6Rh6 cuboctahedra, edges with six equivalent RhMo6Rh6 cuboctahedra, edges with twelve MoMo6Rh6 cuboctahedra, faces with eight RhMo3Pd3Rh6 cuboctahedra, and faces with twelve MoMo6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. In the fourth Rh site, Rh is bonded to six Mo and six equivalent Rh atoms to form RhMo6Rh6 cuboctahedra that share corners with six equivalent MoMo9Pd3 cuboctahedra, corners with twelve RhMo6Rh6 cuboctahedra, edges with six equivalent RhMo6Rh6 cuboctahedra, edges with twelve MoMo6Rh6 cuboctahedra, faces with seven RhMo6Rh6 cuboctahedra, and faces with thirteen MoMo6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent Mo, three equivalent Rh, and six equivalent Pd atoms to form PdMo3Pd6Rh3 cuboctahedra that share corners with six equivalent MoMo9Rh3 cuboctahedra, corners with twelve PdMo3Pd6Rh3 cuboctahedra, edges with six equivalent MoMo9Pd3 cuboctahedra, edges with six equivalent RhPd6Rh6 cuboctahedra, edges with six equivalent PdMo3Pd6Rh3 cuboctahedra, faces with six equivalent RhPd6Rh6 cuboctahedra, faces with seven MoMo9Rh3 cuboctahedra, and faces with seven PdMo3Pd6Rh3 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å. In the second Pd site, Pd is bonded to six Rh and six equivalent Pd atoms to form PdPd6Rh6 cuboctahedra that share corners with six equivalent MoMo6Rh6 cuboctahedra, corners with twelve PdMo3Pd6Rh3 cuboctahedra, edges with six equivalent PdPd6Rh6 cuboctahedra, edges with twelve RhPd6Rh6 cuboctahedra, a faceface with one MoMo6Rh6 cuboctahedra, faces with seven PdMo3Pd6Rh3 cuboctahedra, and faces with twelve RhPd6Rh6 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoPd by Materials Project

PdMo is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Mo and six equivalent Pd atoms to form MoMo6Pd6 cuboctahedra that share corners with twelve MoMo6Pd6 cuboctahedra, edges with twelve MoMo6Pd6 cuboctahedra, edges with twelve equivalent PdMo6Pd6 cuboctahedra, faces with six equivalent MoMo6Pd6 cuboctahedra, and faces with twelve equivalent PdMo6Pd6 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Pd bond lengths are 2.82 Å. In the second Mo site, Mo is bonded to six equivalent Mo and six Pd atoms to form MoMo6Pd6 cuboctahedra that share corners with five equivalent PdMo6Pd10 cuboctahedra, corners with twelve MoMo6Pd6 cuboctahedra, edges with ten PdMo6Pd6 cuboctahedra, edges with twelve MoMo6Pd6 cuboctahedra, faces with six equivalent MoMo6Pd6 cuboctahedra, and faces with fifteen PdMo6Pd6 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Pd bond lengths are 2.82 Å. In the third Mo site, Mo is bonded to six equivalent Mo and six Pd atoms to form MoMo6Pd6 cuboctahedra that share corners with five equivalent PdMo6Pd10 cuboctahedra, corners with twelve MoMo6Pd6 cuboctahedra, edges with ten PdMo6Pd6 cuboctahedra, edges with twelve MoMo6Pd6 cuboctahedra, faces with six equivalent MoMo6Pd6 cuboctahedra, and faces with fifteen PdMo6Pd6 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Pd bond lengths are 2.82 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six Mo and six equivalent Pd atoms to form PdMo6Pd6 cuboctahedra that share corners with twelve PdMo6Pd6 cuboctahedra, edges with twelve MoMo6Pd6 cuboctahedra, edges with twelve PdMo6Pd6 cuboctahedra, faces with six equivalent PdMo6Pd6 cuboctahedra, and faces with twelve MoMo6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å. In the second Pd site, Pd is bonded to six Mo and ten equivalent Pd atoms to form PdMo6Pd10 cuboctahedra that share corners with ten MoMo6Pd6 cuboctahedra, corners with twelve PdMo6Pd6 cuboctahedra, edges with eight MoMo6Pd6 cuboctahedra, edges with sixteen PdMo6Pd6 cuboctahedra, faces with sixteen equivalent PdMo6Pd10 cuboctahedra, and faces with eighteen MoMo6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.78–5.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgPd by Materials Project

PdAg 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 Ag atoms to form PdAg6Pd6 cuboctahedra that share corners with twelve PdAg6Pd6 cuboctahedra, edges with twelve PdAg6Pd6 cuboctahedra, edges with twelve AgAg6Pd6 cuboctahedra, faces with six equivalent PdAg6Pd6 cuboctahedra, and faces with twelve AgAg6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.87 Å. All Pd–Ag bond lengths are 2.86 Å. In the second Pd site, Pd is bonded to ten equivalent Pd and six Ag atoms to form PdAg6Pd10 cuboctahedra that share corners with ten AgAg6Pd6 cuboctahedra, corners with twelve PdAg6Pd6 cuboctahedra, edges with eight AgAg6Pd6 cuboctahedra, edges with sixteen PdAg6Pd6 cuboctahedra, faces with sixteen equivalent PdAg6Pd10 cuboctahedra, and faces with eighteen AgAg6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.87–5.74 Å. All Pd–Ag bond lengths are 2.86 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded to six equivalent Pd and six equivalent Ag atoms to form AgAg6Pd6 cuboctahedra that share corners with twelve AgAg6Pd6 cuboctahedra, edges with twelve equivalent PdAg6Pd6 cuboctahedra, edges with twelve AgAg6Pd6 cuboctahedra, faces with six equivalent AgAg6Pd6 cuboctahedra, and faces with twelve equivalent PdAg6Pd6 cuboctahedra. All Ag–Ag bond lengths are 2.87 Å. In the second Ag site, Ag is bonded to six Pd and six equivalent Ag atoms to form AgAg6Pd6 cuboctahedra that share corners with five equivalent PdAg6Pd10 cuboctahedra, corners with twelve AgAg6Pd6 cuboctahedra, edges with ten PdAg6Pd6 cuboctahedra, edges with twelve AgAg6Pd6 cuboctahedra, faces with six equivalent AgAg6Pd6 cuboctahedra, and faces with fifteen PdAg6Pd6 cuboctahedra. All Ag–Pd bond lengths are 2.86 Å. All Ag–Ag bond lengths are 2.87 Å. In the third Ag site, Ag is bonded to six Pd and six equivalent Ag atoms to form AgAg6Pd6 cuboctahedra that share corners with five equivalent PdAg6Pd10 cuboctahedra, corners with twelve AgAg6Pd6 cuboctahedra, edges with ten PdAg6Pd6 cuboctahedra, edges with twelve AgAg6Pd6 cuboctahedra, faces with six equivalent AgAg6Pd6 cuboctahedra, and faces with fifteen PdAg6Pd6 cuboctahedra. All Ag–Ag bond lengths are 2.87 Å.

36 MATERIALS SCIENCE↗