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DOE OSTI2020

Materials Data on Ge9Pd25 by Materials Project

Pd25Ge9 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are seven inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to one Pd and four Ge atoms. The Pd–Pd bond length is 2.84 Å. There are a spread of Pd–Ge bond distances ranging from 2.48–3.05 Å. In the second Pd site, Pd is bonded in a 3-coordinate geometry to one Pd and three Ge atoms. The Pd–Pd bond length is 2.98 Å. There are a spread of Pd–Ge bond distances ranging from 2.56–2.67 Å. In the third Pd site, Pd is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ge atoms. All Pd–Ge bond lengths are 2.55 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four Ge atoms. All Pd–Pd bond lengths are 2.88 Å. There are three shorter (2.66 Å) and one longer (2.83 Å) Pd–Ge bond lengths. In the fifth Pd site, Pd is bonded in a 4-coordinate geometry to one Pd and four Ge atoms. The Pd–Pd bond length is 2.70 Å. There are three shorter (2.66 Å) and one longer (2.67 Å) Pd–Ge bond lengths. In the sixth Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight Pd and six equivalent Ge atoms. All Pd–Pd bond lengths are 2.72 Å. All Pd–Ge bond lengths are 3.18 Å. In the seventh Pd site, Pd is bonded in a 3-coordinate geometry to two Pd and three equivalent Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.50–2.70 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to eight Pd atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to ten Pd atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4Pd15Pb by Materials Project

Pd15Tl4Pb is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are six inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent Pb atoms to form PdPd8Pb4 cuboctahedra that share corners with twelve PdPd8Pb4 cuboctahedra, edges with eight equivalent TlPd12 cuboctahedra, edges with sixteen equivalent PdTl2Pd8Pb2 cuboctahedra, faces with four equivalent PbPd12 cuboctahedra, and faces with fourteen PdTl2Pd8Pb2 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. All Pd–Pb bond lengths are 2.90 Å. In the second Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve PdPd8Pb4 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl2Pd8Pb2 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with fourteen PdPd8Pb4 cuboctahedra. There are four shorter (2.89 Å) and four longer (2.91 Å) Pd–Pd bond lengths. All Pd–Tl bond lengths are 2.90 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 PdTl4Pd8 cuboctahedra, edges with eight 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 2.90 Å. All Pd–Tl bond lengths are 2.90 Å. In the fourth Pd site, Pd is bonded to eight Pd, two equivalent Tl, and two equivalent Pb atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdPd8Pb4 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, and faces with fourteen PdPd8Pb4 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. Both Pd–Tl bond lengths are 2.91 Å. Both Pd–Pb bond lengths are 2.90 Å. In the fifth Pd site, Pd is bonded to eight Pd and four Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with eight TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with four TlPd12 cuboctahedra, and faces with fourteen PdTl4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. All Pd–Tl bond lengths are 2.90 Å. In the sixth Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve PdTl4Pd8 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 2.90 Å. All Pd–Tl bond lengths are 2.90 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to twelve Pd atoms to form TlPd12 cuboctahedra that share corners with four equivalent PbPd12 cuboctahedra, corners with eight TlPd12 cuboctahedra, edges with twenty-four PdTl2Pd8Pb2 cuboctahedra, a faceface with one PbPd12 cuboctahedra, faces with five TlPd12 cuboctahedra, and faces with twelve PdTl4Pd8 cuboctahedra. In the second Tl site, Tl is bonded to twelve Pd atoms to form TlPd12 cuboctahedra that share corners with twelve TlPd12 cuboctahedra, edges with twenty-four PdTl4Pd8 cuboctahedra, faces with six TlPd12 cuboctahedra, and faces with twelve PdTl4Pd8 cuboctahedra. Pb is bonded to twelve Pd atoms to form PbPd12 cuboctahedra that share corners with four equivalent PbPd12 cuboctahedra, corners with eight equivalent TlPd12 cuboctahedra, edges with twenty-four PdTl2Pd8Pb2 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with four equivalent PbPd12 cuboctahedra, and faces with twelve PdTl2Pd8Pb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K14P16Pd9O56 by Materials Project

K14Pd9P16O56 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.67–3.25 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.67–3.25 Å. In the third K site, K is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.75–3.23 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.74–3.24 Å. In the fifth K site, K is bonded in a 8-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.87–3.40 Å. In the sixth K site, K is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.87–3.37 Å. In the seventh K site, K is bonded to six O atoms to form distorted KO6 octahedra that share corners with eight PO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.89–3.02 Å. In the eighth K site, K is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.79–2.94 Å. In the ninth K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share corners with six PO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.82–3.17 Å. There are seven inequivalent Pd sites. In the first Pd site, Pd is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Pd–O bond lengths. In the second Pd site, Pd is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.03 Å) and two longer (2.06 Å) Pd–O bond lengths. In the third Pd site, Pd is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (2.04 Å) and two longer (2.06 Å) Pd–O bond lengths. In the fourth Pd site, Pd is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Pd–O bond distances ranging from 2.02–2.07 Å. In the fifth Pd site, Pd is bonded in a square co-planar geometry to four O atoms. All Pd–O bond lengths are 2.04 Å. In the sixth Pd site, Pd is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (2.04 Å) and two longer (2.07 Å) Pd–O bond lengths. In the seventh Pd site, Pd is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (2.03 Å) and two longer (2.08 Å) Pd–O bond lengths. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one KO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two K and two equivalent P atoms. In the second O site, O is bonded in a 2-coordinate geometry to two K and two equivalent P atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Pd, and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to four K and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to four K and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one K and two equivalent P atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the ninth O site, O is bonded in a 3-coordinate geometry to one K, one Pd, and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one K, one Pd, and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one K, one Pd, and one P atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to four K and one P atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to four K and one P atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the nineteenth O site, O is bonded in a 2-coordinate geometry to one K and two equivalent P atoms. In the twentieth O site, O is bonded in a 2-coordinate geometry to one K and two equivalent P atoms. In the twenty-first O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one K, one Pd, and one P atom. In the twenty-ninth O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two equivalent P atoms. In the thirty-first O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn(TePd3)2 by Materials Project

Sn(Pd3Te)2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are six inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd, two equivalent Sn, and two equivalent Te atoms to form distorted PdSn2Te2Pd8 cuboctahedra that share corners with four equivalent PdSn2Te2Pd8 cuboctahedra, edges with four equivalent PdSn4Pd8 cuboctahedra, edges with four equivalent SnPd12 cuboctahedra, faces with two equivalent SnPd12 cuboctahedra, and faces with ten PdSn2Te2Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.85–3.00 Å. Both Pd–Sn bond lengths are 2.83 Å. Both Pd–Te bond lengths are 2.76 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Pd, two equivalent Sn, and two equivalent Te atoms. There are two shorter (2.85 Å) and four longer (2.89 Å) Pd–Pd bond lengths. Both Pd–Sn bond lengths are 2.87 Å. Both Pd–Te bond lengths are 2.66 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Pd, two equivalent Sn, and two equivalent Te atoms. Both Pd–Pd bond lengths are 2.85 Å. Both Pd–Sn bond lengths are 2.87 Å. Both Pd–Te bond lengths are 2.66 Å. In the fourth Pd site, Pd is bonded to eight Pd and four equivalent Sn atoms to form PdSn4Pd8 cuboctahedra that share corners with four equivalent PdSn4Pd8 cuboctahedra, edges with eight equivalent PdSn2Te2Pd8 cuboctahedra, faces with four equivalent SnPd12 cuboctahedra, and faces with eight PdSn2Te2Pd8 cuboctahedra. All Pd–Sn bond lengths are 2.89 Å. In the fifth Pd site, Pd is bonded in a 5-coordinate geometry to four equivalent Pd and five Te atoms. There are one shorter (2.63 Å) and four longer (2.91 Å) Pd–Te bond lengths. In the sixth Pd site, Pd is bonded in a 10-coordinate geometry to six Pd, two equivalent Sn, and two equivalent Te atoms. There are two shorter (2.85 Å) and four longer (2.89 Å) Pd–Pd bond lengths. Both Pd–Sn bond lengths are 2.87 Å. Both Pd–Te bond lengths are 2.66 Å. Sn is bonded to twelve Pd atoms to form SnPd12 cuboctahedra that share corners with four equivalent SnPd12 cuboctahedra, edges with eight equivalent PdSn2Te2Pd8 cuboctahedra, faces with four equivalent SnPd12 cuboctahedra, and faces with eight PdSn2Te2Pd8 cuboctahedra. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to five Pd atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Pd by Materials Project

Cu3Pd is Uranium Silicide-like structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are seven inequivalent Pd sites. In the first Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with four equivalent CuCu8Pd4 cuboctahedra, corners with eight PdCu12 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. There are a spread of Pd–Cu bond distances ranging from 2.60–2.63 Å. In the second Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with twelve PdCu12 cuboctahedra, edges with twenty-four CuCu8Pd4 cuboctahedra, faces with six PdCu12 cuboctahedra, and faces with twelve CuCu8Pd4 cuboctahedra. All Pd–Cu bond lengths are 2.63 Å. In the third Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with twelve PdCu12 cuboctahedra, edges with twenty-four CuCu8Pd4 cuboctahedra, faces with six PdCu12 cuboctahedra, and faces with twelve CuCu8Pd4 cuboctahedra. There are eight shorter (2.62 Å) and four longer (2.63 Å) Pd–Cu bond lengths. In the fourth Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with four equivalent CuCu8Pd4 cuboctahedra, corners with eight PdCu12 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. There are four shorter (2.63 Å) and eight longer (2.64 Å) Pd–Cu bond lengths. In the fifth Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with four equivalent CuCu8Pd4 cuboctahedra, corners with eight PdCu12 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. There are a spread of Pd–Cu bond distances ranging from 2.60–2.63 Å. In the sixth Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with four equivalent CuCu8Pd4 cuboctahedra, corners with eight PdCu12 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. There are four shorter (2.63 Å) and eight longer (2.64 Å) Pd–Cu bond lengths. In the seventh Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with twelve PdCu12 cuboctahedra, edges with twenty-four CuCu8Pd4 cuboctahedra, faces with six PdCu12 cuboctahedra, and faces with twelve CuCu8Pd4 cuboctahedra. There are four shorter (2.62 Å) and eight longer (2.63 Å) Pd–Cu bond lengths. There are sixteen inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with four equivalent PdCu12 cuboctahedra, corners with eight CuCu8Pd4 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. There are four shorter (2.63 Å) and four longer (2.64 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four equivalent PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. All Cu–Cu bond lengths are 2.62 Å. In the third Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are four shorter (2.61 Å) and four longer (2.63 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are four shorter (2.63 Å) and two longer (2.64 Å) Cu–Cu bond lengths. In the fifth Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with four equivalent PdCu12 cuboctahedra, corners with eight CuCu8Pd4 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. All Cu–Cu bond lengths are 2.60 Å. In the sixth Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are six shorter (2.63 Å) and two longer (2.64 Å) Cu–Cu bond lengths. In the seventh Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are two shorter (2.61 Å) and four longer (2.63 Å) Cu–Cu bond lengths. In the eighth Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are two shorter (2.62 Å) and four longer (2.63 Å) Cu–Cu bond lengths. In the ninth Cu site, Cu is bonded to four Pd and eight Cu atoms to form distorted CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are two shorter (2.60 Å) and four longer (2.63 Å) Cu–Cu bond lengths. In the tenth Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are four shorter (2.63 Å) and two longer (2.64 Å) Cu–Cu bond lengths. In the eleventh Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four equivalent PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. In the twelfth Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. Both Cu–Cu bond lengths are 2.62 Å. In the thirteenth Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four equivalent PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. In the fourteenth Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with four equivalent PdCu12 cuboctahedra, corners with eight CuCu8Pd4 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. In the fifteenth Cu site, Cu is bonded to four Pd and eight Cu atoms to form distorted CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. Both Cu–Cu bond lengths are 2.60 Å. In the sixteenth Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with four equivalent PdCu12 cuboctahedra, corners with eight CuCu8Pd4 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3Pd12Pb by Materials Project

Pd12PbBi3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are six inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd, one Pb, and three Bi atoms to form PdBi3Pd8Pb cuboctahedra that share corners with four equivalent BiPd12 cuboctahedra, corners with fourteen PdBi3Pd8Pb cuboctahedra, edges with two equivalent PbPd12 cuboctahedra, edges with four BiPd12 cuboctahedra, edges with twelve PdBi3Pd8Pb cuboctahedra, a faceface with one PbPd12 cuboctahedra, faces with three BiPd12 cuboctahedra, and faces with sixteen PdBi3Pd8Pb cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.90–2.94 Å. The Pd–Pb bond length is 2.90 Å. There are one shorter (2.92 Å) and two longer (2.93 Å) Pd–Bi bond lengths. In the second Pd site, Pd is bonded to eight Pd, two equivalent Pb, and two equivalent Bi atoms to form PdBi2Pd8Pb2 cuboctahedra that share corners with twelve PdBi4Pd8 cuboctahedra, edges with two equivalent PbPd12 cuboctahedra, edges with six BiPd12 cuboctahedra, edges with sixteen PdBi3Pd8Pb cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, faces with two equivalent BiPd12 cuboctahedra, and faces with fourteen PdBi3Pd8Pb cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.87–3.00 Å. There are one shorter (2.89 Å) and one longer (2.95 Å) Pd–Pb bond lengths. Both Pd–Bi bond lengths are 2.94 Å. In the third Pd site, Pd is bonded to eight Pd and four Bi atoms to form PdBi4Pd8 cuboctahedra that share corners with twelve PdBi4Pd8 cuboctahedra, edges with two equivalent PbPd12 cuboctahedra, edges with six BiPd12 cuboctahedra, edges with sixteen PdBi3Pd8Pb cuboctahedra, faces with four BiPd12 cuboctahedra, and faces with fourteen PdBi3Pd8Pb cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.86–2.99 Å. There are a spread of Pd–Bi bond distances ranging from 2.88–2.98 Å. In the fourth Pd site, Pd is bonded to eight Pd, two equivalent Pb, and two equivalent Bi atoms to form PdBi2Pd8Pb2 cuboctahedra that share corners with four PdBi2Pd8Pb2 cuboctahedra, corners with four equivalent PbPd12 cuboctahedra, corners with four equivalent BiPd12 cuboctahedra, edges with twenty-four PdBi3Pd8Pb cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, faces with four equivalent BiPd12 cuboctahedra, and faces with twelve PdBi3Pd8Pb cuboctahedra. Both Pd–Pb bond lengths are 2.93 Å. Both Pd–Bi bond lengths are 2.97 Å. In the fifth Pd site, Pd is bonded to eight Pd and four Bi atoms to form PdBi4Pd8 cuboctahedra that share corners with four PdBi2Pd8Pb2 cuboctahedra, corners with four equivalent PbPd12 cuboctahedra, corners with four equivalent BiPd12 cuboctahedra, edges with twenty-four PdBi3Pd8Pb cuboctahedra, faces with six BiPd12 cuboctahedra, and faces with twelve PdBi3Pd8Pb cuboctahedra. There are two shorter (2.93 Å) and two longer (2.96 Å) Pd–Bi bond lengths. In the sixth Pd site, Pd is bonded to eight Pd, one Pb, and three Bi atoms to form PdBi3Pd8Pb cuboctahedra that share corners with eight equivalent BiPd12 cuboctahedra, corners with ten PdBi3Pd8Pb cuboctahedra, edges with eighteen PdBi3Pd8Pb cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, faces with four BiPd12 cuboctahedra, and faces with fourteen PdBi3Pd8Pb cuboctahedra. The Pd–Pb bond length is 2.93 Å. There are two shorter (2.93 Å) and one longer (2.95 Å) Pd–Bi bond lengths. Pb is bonded to twelve Pd atoms to form PbPd12 cuboctahedra that share corners with two equivalent PbPd12 cuboctahedra, corners with two equivalent BiPd12 cuboctahedra, corners with eight PdBi2Pd8Pb2 cuboctahedra, edges with two equivalent PbPd12 cuboctahedra, edges with six BiPd12 cuboctahedra, edges with sixteen PdBi3Pd8Pb cuboctahedra, faces with four equivalent BiPd12 cuboctahedra, and faces with fourteen PdBi3Pd8Pb cuboctahedra. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to twelve Pd atoms to form BiPd12 cuboctahedra that share corners with two equivalent PbPd12 cuboctahedra, corners with two equivalent BiPd12 cuboctahedra, corners with eight PdBi2Pd8Pb2 cuboctahedra, edges with two equivalent PbPd12 cuboctahedra, edges with six BiPd12 cuboctahedra, edges with sixteen PdBi3Pd8Pb cuboctahedra, faces with four equivalent BiPd12 cuboctahedra, and faces with fourteen PdBi3Pd8Pb cuboctahedra. In the second Bi site, Bi is bonded to twelve Pd atoms to form BiPd12 cuboctahedra that share corners with two equivalent BiPd12 cuboctahedra, corners with sixteen PdBi3Pd8Pb cuboctahedra, edges with two equivalent PbPd12 cuboctahedra, edges with four BiPd12 cuboctahedra, edges with twelve PdBi3Pd8Pb cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, faces with four BiPd12 cuboctahedra, and faces with fourteen PdBi3Pd8Pb cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTm3(SnPd2)4 by Materials Project

Tm3Y(Pd2Sn)4 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a body-centered cubic geometry to eight Pd and six Sn atoms. There are a spread of Tm–Pd bond distances ranging from 2.89–2.94 Å. All Tm–Sn bond lengths are 3.38 Å. In the second Tm site, Tm is bonded in a body-centered cubic geometry to eight Pd and six equivalent Sn atoms. There are two shorter (2.91 Å) and six longer (2.94 Å) Tm–Pd bond lengths. All Tm–Sn bond lengths are 3.38 Å. Y is bonded in a body-centered cubic geometry to eight Pd and six equivalent Sn atoms. All Y–Pd bond lengths are 2.94 Å. All Y–Sn bond lengths are 3.39 Å. There are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four equivalent Sn atoms. There are one shorter (2.92 Å) and three longer (2.94 Å) Pd–Tm bond lengths. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to one Tm, three equivalent Y, and four equivalent Sn atoms. The Pd–Tm bond length is 2.89 Å. All Pd–Y bond lengths are 2.94 Å. There are three shorter (2.93 Å) and one longer (2.94 Å) Pd–Sn bond lengths. In the third Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four equivalent Sn atoms. There are one shorter (2.92 Å) and three longer (2.94 Å) Pd–Tm bond lengths. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four Sn atoms. All Pd–Tm bond lengths are 2.94 Å. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the fifth Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four equivalent Sn atoms. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the sixth Pd site, Pd is bonded in a body-centered cubic geometry to one Tm, three equivalent Y, and four equivalent Sn atoms. There are three shorter (2.93 Å) and one longer (2.94 Å) Pd–Sn bond lengths. In the seventh Pd site, Pd is bonded in a body-centered cubic geometry to three equivalent Tm, one Y, and four Sn atoms. There are one shorter (2.89 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the eighth Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four Sn atoms. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted body-centered cubic geometry to six Tm and eight Pd atoms. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to three equivalent Tm, three equivalent Y, and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5P7Pd9 by Materials Project

Zr5Pd9P7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to eight Pd and five P atoms. There are a spread of Zr–Pd bond distances ranging from 2.99–3.12 Å. There are a spread of Zr–P bond distances ranging from 2.62–2.84 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to six Pd and five P atoms. There are two shorter (3.01 Å) and four longer (3.03 Å) Zr–Pd bond lengths. There are one shorter (2.62 Å) and four longer (2.73 Å) Zr–P bond lengths. In the third Zr site, Zr is bonded in a 5-coordinate geometry to eight Pd and five P atoms. There are a spread of Zr–Pd bond distances ranging from 2.93–3.27 Å. There are three shorter (2.74 Å) and two longer (2.78 Å) Zr–P bond lengths. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to three Zr, three Pd, and three P atoms. There are one shorter (2.89 Å) and two longer (3.00 Å) Pd–Pd bond lengths. There are two shorter (2.53 Å) and one longer (2.56 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded to six Zr, two equivalent Pd, and four P atoms to form distorted PdZr6P4Pd2 cuboctahedra that share corners with eight PdZr5P4Pd3 cuboctahedra and faces with four PdZr6P4Pd2 cuboctahedra. Both Pd–Pd bond lengths are 2.92 Å. There are two shorter (2.47 Å) and two longer (2.51 Å) Pd–P bond lengths. In the third Pd site, Pd is bonded to five Zr, three Pd, and four P atoms to form distorted PdZr5P4Pd3 cuboctahedra that share corners with six PdZr6P4Pd2 cuboctahedra, edges with two equivalent PdZr4P4Pd4 cuboctahedra, and faces with eight PdZr5P4Pd3 cuboctahedra. Both Pd–Pd bond lengths are 2.87 Å. There are a spread of Pd–P bond distances ranging from 2.49–2.55 Å. In the fourth Pd site, Pd is bonded to four Zr, four Pd, and four P atoms to form distorted PdZr4P4Pd4 cuboctahedra that share corners with four PdZr6P4Pd2 cuboctahedra, edges with two equivalent PdZr5P4Pd3 cuboctahedra, and faces with seven PdZr6P4Pd2 cuboctahedra. There are a spread of Pd–P bond distances ranging from 2.46–2.70 Å. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to four Zr, one Pd, and four P atoms. There are a spread of Pd–P bond distances ranging from 2.41–2.62 Å. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three Zr and six Pd atoms. In the second P site, P is bonded in a 3-coordinate geometry to three Zr and six Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Zr and five Pd atoms. In the fourth P site, P is bonded in a 7-coordinate geometry to four Zr and three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeY(AlPd)2 by Materials Project

CeY(PdAl)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.95–3.02 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to five Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.95–3.03 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to five Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.97–3.03 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to five Pd atoms. There are a spread of Y–Pd bond distances ranging from 2.99–3.01 Å. In the second Y site, 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 2.98–3.03 Å. There are two shorter (3.23 Å) and four longer (3.31 Å) Y–Al bond lengths. In the third Y site, Y is bonded in a 5-coordinate geometry to five Pd atoms. There are three shorter (3.00 Å) and two longer (3.02 Å) Y–Pd bond lengths. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four Ce, two equivalent Y, and three Al atoms. There are a spread of Pd–Al bond distances ranging from 2.81–2.84 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce, four Y, and three Al atoms. There are two shorter (2.80 Å) and one longer (2.82 Å) Pd–Al bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to four Ce, two equivalent Y, and three Al atoms. There are a spread of Pd–Al bond distances ranging from 2.81–2.83 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce, four Y, and three Al atoms. There are a spread of Pd–Al bond distances ranging from 2.80–2.82 Å. In the fifth Pd site, Pd is bonded in a 9-coordinate geometry to two Ce, one Y, and six Al atoms. There are a spread of Pd–Al bond distances ranging from 2.66–2.69 Å. In the sixth Pd site, Pd is bonded in a 9-coordinate geometry to one Ce, two Y, and six Al atoms. There are two shorter (2.65 Å) and four longer (2.67 Å) Pd–Al bond lengths. There are six 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 two equivalent Y and four Pd atoms. In the third Al site, Al is bonded in a 4-coordinate geometry to two equivalent Y and four Pd atoms. In the fourth Al site, Al is bonded in a 4-coordinate geometry to four Pd atoms. In the fifth Al site, Al is bonded in a 4-coordinate geometry to two equivalent Y and four Pd atoms. In the sixth Al site, Al is bonded in a 4-coordinate geometry to four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5P7Pd9 by Materials Project

Hf5Pd9P7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to eight Pd and five P atoms. There are a spread of Hf–Pd bond distances ranging from 2.96–3.18 Å. There are a spread of Hf–P bond distances ranging from 2.62–2.78 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to six Pd and five P atoms. There are two shorter (3.00 Å) and four longer (3.02 Å) Hf–Pd bond lengths. There are one shorter (2.61 Å) and four longer (2.69 Å) Hf–P bond lengths. In the third Hf site, Hf is bonded in a 5-coordinate geometry to eight Pd and five P atoms. There are a spread of Hf–Pd bond distances ranging from 2.92–3.21 Å. There are a spread of Hf–P bond distances ranging from 2.71–2.76 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to four Hf, two equivalent Pd, and four P atoms. Both Pd–Pd bond lengths are 2.96 Å. There are a spread of Pd–P bond distances ranging from 2.41–2.60 Å. In the second Pd site, Pd is bonded to four Hf, four Pd, and four P atoms to form a mixture of distorted face and corner-sharing PdHf4P4Pd4 cuboctahedra. There are two shorter (2.85 Å) and two longer (2.96 Å) Pd–Pd bond lengths. There are a spread of Pd–P bond distances ranging from 2.43–2.74 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to five Hf, three Pd, and four P atoms. The Pd–Pd bond length is 2.88 Å. There are a spread of Pd–P bond distances ranging from 2.47–2.56 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to six Hf and four P atoms. There are two shorter (2.47 Å) and two longer (2.50 Å) Pd–P bond lengths. In the fifth Pd site, Pd is bonded in a 11-coordinate geometry to three Hf, five Pd, and three P atoms. There are two shorter (2.48 Å) and one longer (2.54 Å) Pd–P bond lengths. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three Hf and six Pd atoms. In the second P site, P is bonded in a 7-coordinate geometry to four Hf and three Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Hf and five Pd atoms. In the fourth P site, P is bonded in a 3-coordinate geometry to three Hf and six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2Pd5 by Materials Project

Pd5Sb2 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to two Pd and five Sb atoms. There are one shorter (2.90 Å) and one longer (2.96 Å) Pd–Pd bond lengths. There are a spread of Pd–Sb bond distances ranging from 2.65–3.06 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.91–3.15 Å. There are a spread of Pd–Sb bond distances ranging from 2.68–2.91 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to three equivalent Pd and four Sb atoms. There are three shorter (2.78 Å) and one longer (2.85 Å) Pd–Sb bond lengths. In the fourth Pd site, Pd is bonded in a 3-coordinate geometry to four Pd and three Sb atoms. The Pd–Pd bond length is 3.13 Å. All Pd–Sb bond lengths are 2.72 Å. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to four Pd and four Sb atoms. The Pd–Pd bond length is 2.95 Å. There are a spread of Pd–Sb bond distances ranging from 2.64–2.76 Å. In the sixth Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four Sb atoms. There are three shorter (2.76 Å) and one longer (2.86 Å) Pd–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to ten Pd atoms. In the second Sb site, Sb is bonded in a 10-coordinate geometry to ten Pd atoms. In the third Sb site, Sb is bonded in a 10-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThU4(Cu4Pd)5 by Materials Project

U4Th(PdCu4)5 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent U sites. In the first U site, U is bonded in a 1-coordinate geometry to four Pd and twelve Cu atoms. There are one shorter (3.01 Å) and three longer (3.05 Å) U–Pd bond lengths. There are a spread of U–Cu bond distances ranging from 2.91–2.94 Å. In the second U site, U is bonded in a 12-coordinate geometry to four Pd and twelve Cu atoms. There are three shorter (3.07 Å) and one longer (3.08 Å) U–Pd bond lengths. There are three shorter (2.93 Å) and nine longer (2.94 Å) U–Cu bond lengths. In the third U site, U is bonded in a 1-coordinate geometry to four Pd and twelve Cu atoms. There are one shorter (3.03 Å) and three longer (3.06 Å) U–Pd bond lengths. There are nine shorter (2.93 Å) and three longer (2.94 Å) U–Cu bond lengths. In the fourth U site, U is bonded in a 1-coordinate geometry to four Pd and twelve Cu atoms. There are one shorter (3.00 Å) and three longer (3.07 Å) U–Pd bond lengths. There are a spread of U–Cu bond distances ranging from 2.92–2.94 Å. Th is bonded in a 12-coordinate geometry to four Pd and twelve Cu atoms. There are three shorter (3.09 Å) and one longer (3.14 Å) Th–Pd bond lengths. There are a spread of Th–Cu bond distances ranging from 2.94–3.00 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent U, one Th, and twelve Cu atoms. There are a spread of Pd–Cu bond distances ranging from 2.84–2.96 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to four U and twelve Cu atoms. There are a spread of Pd–Cu bond distances ranging from 2.89–2.94 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to one U, three equivalent Th, and twelve Cu atoms. There are a spread of Pd–Cu bond distances ranging from 2.93–3.03 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to four U and twelve Cu atoms. There are six shorter (2.92 Å) and six longer (2.94 Å) Pd–Cu bond lengths. In the fifth Pd site, Pd is bonded in a 4-coordinate geometry to four U and twelve Cu atoms. There are a spread of Pd–Cu bond distances ranging from 2.89–2.94 Å. There are ten inequivalent Cu sites. In the first Cu site, Cu is bonded to three U, three Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.53 Å. In the second Cu site, Cu is bonded to three U, three Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.52 Å. In the third Cu site, Cu is bonded to three U, three Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.47–2.53 Å. In the fourth Cu site, Cu is bonded to two equivalent U, one Th, three Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuThU2Cu6Pd3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.55 Å. In the fifth Cu site, Cu is bonded to one U, two equivalent Th, three Pd, and six Cu atoms to form CuTh2UCu6Pd3 cuboctahedra that share corners with eighteen CuU3Cu6Pd3 cuboctahedra, edges with six CuThU2Cu6Pd3 cuboctahedra, and faces with eighteen CuU3Cu6Pd3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.57 Å. In the sixth Cu site, Cu is bonded to three equivalent U, three equivalent Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. In the seventh Cu site, Cu is bonded to three equivalent U, three equivalent Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. In the eighth Cu site, Cu is bonded to three equivalent U, three equivalent Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. In the ninth Cu site, Cu is bonded to three equivalent Th, three equivalent Pd, and six Cu atoms to form CuTh3Cu6Pd3 cuboctahedra that share corners with eighteen CuThU2Cu6Pd3 cuboctahedra, edges with six equivalent CuTh3Cu6Pd3 cuboctahedra, and faces with eighteen CuThU2Cu6Pd3 cuboctahedra. In the tenth Cu site, Cu is bonded to three equivalent U, three equivalent Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As2Pd5 by Materials Project

Pd5As2 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.83–2.91 Å. There are three shorter (2.63 Å) and one longer (2.78 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 3-coordinate geometry to nine Pd and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.79–3.08 Å. There are a spread of Pd–As bond distances ranging from 2.53–2.91 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four As atoms. There are three shorter (2.91 Å) and three longer (3.14 Å) Pd–Pd bond lengths. There are three shorter (2.65 Å) and one longer (2.79 Å) Pd–As bond lengths. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.77–2.99 Å. There are a spread of Pd–As bond distances ranging from 2.46–2.69 Å. In the fifth Pd site, Pd is bonded in a 3-coordinate geometry to seven Pd and three As atoms. There are one shorter (2.57 Å) and two longer (2.58 Å) Pd–As bond lengths. In the sixth Pd site, Pd is bonded in a 1-coordinate geometry to seven Pd and five As atoms. There are a spread of Pd–As bond distances ranging from 2.47–3.02 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 10-coordinate geometry to ten Pd atoms. In the second As site, As is bonded in a 10-coordinate geometry to ten Pd atoms. In the third As site, As is bonded in a 10-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Ge6(Pd2Pt)2 by Materials Project

La3Ge6(PtPd2)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are six inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to four equivalent Pt, four equivalent Pd, and eight Ge atoms. All La–Pt bond lengths are 3.40 Å. All La–Pd bond lengths are 3.39 Å. There are four shorter (3.29 Å) and four longer (3.45 Å) La–Ge bond lengths. In the second La site, La is bonded in a 12-coordinate geometry to eight Pd and eight Ge atoms. There are four shorter (3.39 Å) and four longer (3.40 Å) La–Pd bond lengths. There are four shorter (3.28 Å) and four longer (3.45 Å) La–Ge bond lengths. In the third La site, La is bonded in a 12-coordinate geometry to eight Pd and eight Ge atoms. There are four shorter (3.39 Å) and four longer (3.40 Å) La–Pd bond lengths. There are four shorter (3.27 Å) and four longer (3.45 Å) La–Ge bond lengths. In the fourth La site, La is bonded in a 12-coordinate geometry to four equivalent Pt, four equivalent Pd, and eight Ge atoms. All La–Pt bond lengths are 3.40 Å. All La–Pd bond lengths are 3.39 Å. There are four shorter (3.29 Å) and four longer (3.44 Å) La–Ge bond lengths. In the fifth La site, La is bonded in a 12-coordinate geometry to four equivalent Pt, four equivalent Pd, and eight Ge atoms. All La–Pt bond lengths are 3.40 Å. All La–Pd bond lengths are 3.38 Å. There are four shorter (3.29 Å) and four longer (3.45 Å) La–Ge bond lengths. In the sixth La site, La is bonded in a 12-coordinate geometry to four equivalent Pt, four equivalent Pd, and eight Ge atoms. All La–Pt bond lengths are 3.39 Å. All La–Pd bond lengths are 3.38 Å. There are four shorter (3.29 Å) and four longer (3.45 Å) La–Ge bond lengths. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.50 Å) and four longer (2.55 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.56 Å) Pt–Ge bond lengths. In the third Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.57 Å) Pt–Ge bond lengths. In the fourth Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.50 Å) and four longer (2.56 Å) Pt–Ge bond lengths. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.51 Å) and four longer (2.54 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.50 Å) and four longer (2.55 Å) Pd–Ge bond lengths. In the third Pd site, Pd is bonded in a 4-coordinate geometry to four La and four Ge atoms. All Pd–Ge bond lengths are 2.56 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to four La and four Ge atoms. All Pd–Ge bond lengths are 2.56 Å. In the fifth Pd site, Pd is bonded in a 4-coordinate geometry to four La and four Ge atoms. All Pd–Ge bond lengths are 2.56 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four La and four Pt atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four La, two equivalent Pt, and two equivalent Pd atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four La, two equivalent Pt, and two equivalent Pd atoms. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La, one Pt, and four equivalent Pd atoms. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La, one Pt, and four equivalent Pd atoms. In the sixth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La, one Pt, and four equivalent Pd atoms. In the seventh Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La, one Pt, and four equivalent Pd atoms. In the eighth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La and five Pd atoms. In the ninth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Pd5 by Materials Project

Pd5Bi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd and four Bi atoms to form a mixture of distorted corner, edge, and face-sharing PdBi4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.90–2.98 Å. There are a spread of Pd–Bi bond distances ranging from 2.85–2.96 Å. In the second Pd site, Pd is bonded to eight Pd and four Bi atoms to form a mixture of distorted corner, edge, and face-sharing PdBi4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.90–2.94 Å. There are a spread of Pd–Bi bond distances ranging from 2.85–2.96 Å. In the third Pd site, Pd is bonded to eight Pd and four Bi atoms to form a mixture of corner, edge, and face-sharing PdBi4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.91–2.97 Å. There are two shorter (2.89 Å) and two longer (2.90 Å) Pd–Bi bond lengths. In the fourth Pd site, Pd is bonded to eight Pd and four Bi atoms to form a mixture of corner, edge, and face-sharing PdBi4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.91–2.93 Å. There are two shorter (2.89 Å) and two longer (2.90 Å) Pd–Bi bond lengths. In the fifth Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and four Bi atoms. There are a spread of Pd–Bi bond distances ranging from 2.86–2.96 Å. In the sixth Pd site, Pd is bonded in a 11-coordinate geometry to six Pd and five Bi atoms. There are a spread of Pd–Bi bond distances ranging from 2.94–3.05 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 10-coordinate geometry to ten Pd atoms. In the second Bi site, Bi is bonded in a distorted q6 geometry to eleven Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga5Pd13 by Materials Project

Pd13Ga5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four Ga atoms. There are two shorter (2.56 Å) and two longer (2.77 Å) Pd–Ga bond lengths. In the second Pd site, Pd is bonded in a 5-coordinate geometry to one Pd and five Ga atoms. The Pd–Pd bond length is 2.77 Å. There are a spread of Pd–Ga bond distances ranging from 2.63–2.93 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Pd and four Ga atoms. There are a spread of Pd–Pd bond distances ranging from 2.76–2.87 Å. There are a spread of Pd–Ga bond distances ranging from 2.61–2.70 Å. In the fourth Pd site, Pd is bonded to ten Pd and two equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing PdGa2Pd10 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.79–2.84 Å. Both Pd–Ga bond lengths are 2.73 Å. In the fifth Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent Pd and four Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.54–2.98 Å. In the sixth Pd site, Pd is bonded in a 3-coordinate geometry to three Ga atoms. There are two shorter (2.58 Å) and one longer (2.71 Å) Pd–Ga bond lengths. In the seventh Pd site, Pd is bonded in a 2-coordinate geometry to four Ga atoms. There are two shorter (2.56 Å) and two longer (2.91 Å) Pd–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to ten Pd atoms. In the third Ga site, Ga is bonded in a 10-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(PPd)6 by Materials Project

Ca5(PdP)6 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to five Pd and seven P atoms to form a mixture of edge and face-sharing CaP7Pd5 cuboctahedra. There are a spread of Ca–Pd bond distances ranging from 3.07–3.14 Å. There are a spread of Ca–P bond distances ranging from 3.11–3.18 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to eight Pd and six P atoms. There are a spread of Ca–Pd bond distances ranging from 3.16–3.25 Å. There are a spread of Ca–P bond distances ranging from 3.11–3.22 Å. In the third Ca site, Ca is bonded to six Pd and six P atoms to form a mixture of edge and face-sharing CaP6Pd6 cuboctahedra. There are two shorter (3.11 Å) and four longer (3.19 Å) Ca–Pd bond lengths. There are four shorter (3.13 Å) and two longer (3.20 Å) Ca–P bond lengths. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. There are two shorter (2.39 Å) and one longer (2.41 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. There are one shorter (2.33 Å) and two longer (2.36 Å) Pd–P bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. There are two shorter (2.36 Å) and one longer (2.41 Å) Pd–P bond lengths. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. All Pd–P bond lengths are 2.36 Å. In the fifth Pd site, Pd is bonded to four equivalent Ca, four equivalent Pd, and four P atoms to form a mixture of distorted corner and face-sharing PdCa4P4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.92 Å. There are two shorter (2.50 Å) and two longer (2.51 Å) Pd–P bond lengths. In the sixth Pd site, Pd is bonded to four equivalent Ca, four equivalent Pd, and four P atoms to form a mixture of distorted corner and face-sharing PdCa4P4Pd4 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.52 Å) Pd–P bond lengths. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six Ca and three Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to six Ca, two equivalent Pd, and one P atom. The P–P bond length is 2.21 Å. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Ca and five Pd atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to six Ca and three Pd atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to four equivalent Ca and five Pd atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to six Ca, two equivalent Pd, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSnPd2 by Materials Project

Pd2CuSn crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd and four equivalent Sn atoms to form distorted PdSn4Pd8 cuboctahedra that share corners with four equivalent PdCu4Sn4Pd4 cuboctahedra, corners with eight CuSn4Pd8 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdSn4Pd8 cuboctahedra. There are four shorter (2.83 Å) and four longer (2.94 Å) Pd–Pd bond lengths. All Pd–Sn bond lengths are 2.82 Å. In the second Pd site, Pd is bonded to four Pd, four Cu, and four equivalent Sn atoms to form PdCu4Sn4Pd4 cuboctahedra that share corners with twelve PdCu4Sn4Pd4 cuboctahedra, edges with eight PdSn4Pd8 cuboctahedra, edges with eight CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. There are two shorter (2.81 Å) and two longer (2.82 Å) Pd–Pd bond lengths. There are two shorter (2.80 Å) and two longer (2.85 Å) Pd–Cu bond lengths. All Pd–Sn bond lengths are 2.81 Å. In the third Pd site, Pd is bonded to six Pd, two equivalent Cu, and four equivalent Sn atoms to form distorted PdCu2Sn4Pd6 cuboctahedra that share corners with four equivalent PdCu2Sn4Pd6 cuboctahedra, corners with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with four equivalent CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdSn4Pd8 cuboctahedra. Both Pd–Pd bond lengths are 2.97 Å. Both Pd–Cu bond lengths are 2.78 Å. All Pd–Sn bond lengths are 2.82 Å. In the fourth Pd site, Pd is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form PdCu4Sn4Pd4 cuboctahedra that share corners with four equivalent PdSn4Pd8 cuboctahedra, corners with eight CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with sixteen PdCu2Sn4Pd6 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six PdCu4Sn4Pd4 cuboctahedra, and faces with eight CuSn4Pd8 cuboctahedra. All Pd–Cu bond lengths are 2.80 Å. All Pd–Sn bond lengths are 2.84 Å. In the fifth Pd site, Pd is bonded to four Pd, four Cu, and four equivalent Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with twelve PdCu4Sn4Pd4 cuboctahedra, edges with eight PdCu2Sn4Pd6 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four CuCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdSn4Pd8 cuboctahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Pd–Cu bond lengths. All Pd–Sn bond lengths are 2.81 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Pd and four equivalent Sn atoms to form CuSn4Pd8 cuboctahedra that share corners with four equivalent CuCu4Sn4Pd4 cuboctahedra, corners with eight PdSn4Pd8 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with two equivalent CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with twelve PdSn4Pd8 cuboctahedra. All Cu–Sn bond lengths are 2.82 Å. In the second Cu site, Cu is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form distorted CuCu4Sn4Pd4 cuboctahedra that share corners with four equivalent CuSn4Pd8 cuboctahedra, corners with eight PdSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six CuCu4Sn4Pd4 cuboctahedra, and faces with eight PdSn4Pd8 cuboctahedra. All Cu–Cu bond lengths are 2.81 Å. All Cu–Sn bond lengths are 2.84 Å. In the third Cu site, Cu is bonded to six Pd, two equivalent Cu, and four equivalent Sn atoms to form distorted CuCu2Sn4Pd6 cuboctahedra that share corners with four equivalent CuCu2Sn4Pd6 cuboctahedra, corners with eight equivalent PdCu2Sn4Pd6 cuboctahedra, edges with four equivalent CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with twelve PdSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six CuCu4Sn4Pd4 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. All Cu–Sn bond lengths are 2.84 Å. Sn is bonded to eight Pd and four Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve equivalent SnCu4Pd8 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with sixteen PdSn4Pd8 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with six equivalent SnCu4Pd8 cuboctahedra, and faces with eight PdSn4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗