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DOE OSTI2020

Materials Data on La7P12Pd17 by Materials Project

La7Pd17P12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 11-coordinate geometry to nine Pd and six P atoms. There are a spread of La–Pd bond distances ranging from 3.18–3.41 Å. There are a spread of La–P bond distances ranging from 3.07–3.24 Å. In the second La site, La is bonded in a 12-coordinate geometry to ten Pd and six P atoms. There are a spread of La–Pd bond distances ranging from 3.20–3.50 Å. There are a spread of La–P bond distances ranging from 3.10–3.24 Å. In the third La site, La is bonded in a 8-coordinate geometry to ten Pd and six P atoms. There are a spread of La–Pd bond distances ranging from 3.22–3.42 Å. There are a spread of La–P bond distances ranging from 3.04–3.18 Å. In the fourth La site, La is bonded to ten Pd and six P atoms to form distorted LaP6Pd10 cuboctahedra that share edges with eight PdLa3P4Pd5 cuboctahedra, faces with two equivalent LaP6Pd10 cuboctahedra, and faces with two equivalent PdLa3P4Pd5 cuboctahedra. There are a spread of La–Pd bond distances ranging from 3.13–3.62 Å. There are two shorter (3.10 Å) and four longer (3.23 Å) La–P bond lengths. There are nine inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three La, five Pd, and four P atoms. There are a spread of Pd–Pd bond distances ranging from 2.78–2.88 Å. There are a spread of Pd–P bond distances ranging from 2.36–2.66 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to five La, three Pd, and four P atoms. There are one shorter (2.74 Å) and two longer (3.01 Å) Pd–Pd bond lengths. There are a spread of Pd–P bond distances ranging from 2.42–2.57 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to four La, four Pd, and four P atoms. Both Pd–Pd bond lengths are 3.02 Å. There are a spread of Pd–P bond distances ranging from 2.46–2.62 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six La and three P atoms. There are one shorter (2.38 Å) and two longer (2.41 Å) Pd–P bond lengths. In the fifth Pd site, Pd is bonded to three La, five Pd, and four P atoms to form distorted PdLa3P4Pd5 cuboctahedra that share corners with three PdLa3P4Pd5 cuboctahedra, edges with two equivalent LaP6Pd10 cuboctahedra, a faceface with one LaP6Pd10 cuboctahedra, and faces with five PdLa3P4Pd5 cuboctahedra. There are two shorter (2.90 Å) and two longer (2.94 Å) Pd–Pd bond lengths. There are two shorter (2.50 Å) and two longer (2.59 Å) Pd–P bond lengths. In the sixth Pd site, Pd is bonded in a 12-coordinate geometry to three La, five Pd, and four P atoms. There are a spread of Pd–P bond distances ranging from 2.37–2.75 Å. In the seventh Pd site, Pd is bonded to four La, four Pd, and four P atoms to form distorted PdLa4P4Pd4 cuboctahedra that share corners with two equivalent PdLa4P4Pd4 cuboctahedra, edges with two equivalent LaP6Pd10 cuboctahedra, and faces with seven PdLa3P4Pd5 cuboctahedra. Both Pd–Pd bond lengths are 2.91 Å. There are a spread of Pd–P bond distances ranging from 2.47–2.58 Å. In the eighth Pd site, Pd is bonded in a 12-coordinate geometry to four La, four Pd, and four P atoms. Both Pd–Pd bond lengths are 2.86 Å. There are a spread of Pd–P bond distances ranging from 2.45–2.58 Å. In the ninth Pd site, Pd is bonded to four La, four equivalent Pd, and four equivalent P atoms to form a mixture of distorted face and corner-sharing PdLa4P4Pd4 cuboctahedra. All Pd–P bond lengths are 2.52 Å. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four La and five Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to four La and five Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four La and five Pd atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four La and five Pd atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to three La and six Pd atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2InPd2 by Materials Project

Zr2Pd2In crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six Pd and four In atoms. There are a spread of Zr–Pd bond distances ranging from 2.91–3.07 Å. All Zr–In bond lengths are 3.53 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six Pd and four In atoms. There are a spread of Zr–Pd bond distances ranging from 2.93–3.03 Å. There are a spread of Zr–In bond distances ranging from 3.43–3.45 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six Pd and four In atoms. There are a spread of Zr–Pd bond distances ranging from 2.92–3.02 Å. There are a spread of Zr–In bond distances ranging from 3.43–3.46 Å. In the fourth Zr site, Zr is bonded in a 6-coordinate geometry to six Pd and four In atoms. There are a spread of Zr–Pd bond distances ranging from 2.91–3.07 Å. There are two shorter (3.52 Å) and two longer (3.53 Å) Zr–In bond lengths. In the fifth Zr site, Zr is bonded in a 6-coordinate geometry to six Pd and four In atoms. There are a spread of Zr–Pd bond distances ranging from 2.92–3.02 Å. There are a spread of Zr–In bond distances ranging from 3.43–3.46 Å. In the sixth Zr site, Zr is bonded in a 6-coordinate geometry to six Pd and four In atoms. There are a spread of Zr–Pd bond distances ranging from 2.92–3.02 Å. There are a spread of Zr–In bond distances ranging from 3.43–3.46 Å. In the seventh Zr site, Zr is bonded in a 6-coordinate geometry to six Pd and four In atoms. There are a spread of Zr–Pd bond distances ranging from 2.91–3.08 Å. There are two shorter (3.52 Å) and two longer (3.53 Å) Zr–In bond lengths. In the eighth Zr site, Zr is bonded in a 6-coordinate geometry to six Pd and four In atoms. There are a spread of Zr–Pd bond distances ranging from 2.91–3.07 Å. There are one shorter (3.52 Å) and three longer (3.53 Å) Zr–In bond lengths. There are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Zr, two Pd, and two In atoms. There are one shorter (2.92 Å) and one longer (3.20 Å) Pd–Pd bond lengths. There are one shorter (3.15 Å) and one longer (3.16 Å) Pd–In bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Zr, two Pd, and two In atoms. There are one shorter (2.92 Å) and one longer (3.19 Å) Pd–Pd bond lengths. There are one shorter (3.15 Å) and one longer (3.16 Å) Pd–In bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Zr, two Pd, and two In atoms. There are one shorter (2.91 Å) and one longer (3.20 Å) Pd–Pd bond lengths. Both Pd–In bond lengths are 3.16 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to six Zr, two Pd, and two In atoms. There are one shorter (3.15 Å) and one longer (3.17 Å) Pd–In bond lengths. In the fifth Pd site, Pd is bonded in a 10-coordinate geometry to six Zr, two Pd, and two In atoms. There are one shorter (3.15 Å) and one longer (3.17 Å) Pd–In bond lengths. In the sixth Pd site, Pd is bonded in a 10-coordinate geometry to six Zr, two Pd, and two In atoms. There are one shorter (2.91 Å) and one longer (3.20 Å) Pd–Pd bond lengths. There are one shorter (3.16 Å) and one longer (3.17 Å) Pd–In bond lengths. In the seventh Pd site, Pd is bonded in a 10-coordinate geometry to six Zr, two Pd, and two In atoms. There are one shorter (3.16 Å) and one longer (3.17 Å) Pd–In bond lengths. In the eighth Pd site, Pd is bonded in a 10-coordinate geometry to six Zr, two Pd, and two In atoms. There are one shorter (3.15 Å) and one longer (3.18 Å) Pd–In bond lengths. There are four inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eight Zr and four Pd atoms. In the second In site, In is bonded in a 12-coordinate geometry to eight Zr and four Pd atoms. In the third In site, In is bonded in a 12-coordinate geometry to eight Zr and four Pd atoms. In the fourth In site, In is bonded in a 12-coordinate geometry to eight Zr and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4In21Pd10 by Materials Project

Pr4Pd10In21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to four Pd and ten In atoms. There are a spread of Pr–Pd bond distances ranging from 3.41–3.53 Å. There are a spread of Pr–In bond distances ranging from 3.23–3.63 Å. In the second Pr site, Pr is bonded in a 2-coordinate geometry to four Pd and eleven In atoms. There are a spread of Pr–Pd bond distances ranging from 3.35–3.46 Å. There are a spread of Pr–In bond distances ranging from 3.23–3.90 Å. In the third Pr site, Pr is bonded in a 2-coordinate geometry to four Pd and eleven In atoms. There are a spread of Pr–Pd bond distances ranging from 3.36–3.46 Å. There are a spread of Pr–In bond distances ranging from 3.23–3.93 Å. In the fourth Pr site, Pr is bonded in a 2-coordinate geometry to four Pd and ten In atoms. There are a spread of Pr–Pd bond distances ranging from 3.41–3.52 Å. There are a spread of Pr–In bond distances ranging from 3.22–3.61 Å. There are ten inequivalent Pd sites. In the first Pd site, Pd is bonded in a 7-coordinate geometry to two equivalent Pr and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.71–2.88 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Pr and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.79–2.90 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Pr and eight In atoms. There are a spread of Pd–In bond distances ranging from 2.80–3.25 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Pr and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.71–2.88 Å. In the fifth Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Pr and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.78–2.90 Å. In the sixth Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Pr and eight In atoms. There are a spread of Pd–In bond distances ranging from 2.79–3.22 Å. In the seventh Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Pr and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.76–2.92 Å. In the eighth Pd site, Pd is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Pd–In bond distances ranging from 2.83–2.93 Å. In the ninth Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Pr and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.75–2.90 Å. In the tenth Pd site, Pd is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Pd–In bond distances ranging from 2.82–2.92 Å. There are twenty-one inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to one Pr and four Pd atoms. In the second In site, In is bonded in a 5-coordinate geometry to two equivalent Pr and three Pd atoms. In the third In site, In is bonded in a 4-coordinate geometry to three Pr and four Pd atoms. In the fourth In site, In is bonded in a 5-coordinate geometry to two equivalent Pr and three Pd atoms. In the fifth In site, In is bonded in a 4-coordinate geometry to one Pr and four Pd atoms. In the sixth In site, In is bonded in a 3-coordinate geometry to three Pr and three Pd atoms. In the seventh In site, In is bonded in a 5-coordinate geometry to two Pr and five Pd atoms. In the eighth In site, In is bonded in a 3-coordinate geometry to three Pr and three Pd atoms. In the ninth In site, In is bonded in a 4-coordinate geometry to three Pr and four Pd atoms. In the tenth In site, In is bonded in a 1-coordinate geometry to one Pr and three Pd atoms. In the eleventh In site, In is bonded in a 5-coordinate geometry to two Pr and five Pd atoms. In the twelfth In site, In is bonded in a 3-coordinate geometry to one Pr and three Pd atoms. In the thirteenth In site, In is bonded in a 4-coordinate geometry to three Pr and four Pd atoms. In the fourteenth In site, In is bonded in a 4-coordinate geometry to three Pr and four Pd atoms. In the fifteenth In site, In is bonded in a 12-coordinate geometry to four Pd atoms. In the sixteenth In site, In is bonded in a 3-coordinate geometry to three Pr and three Pd atoms. In the seventeenth In site, In is bonded in a 5-coordinate geometry to two equivalent Pr and three Pd atoms. In the eighteenth In site, In is bonded in a 3-coordinate geometry to one Pr and four Pd atoms. In the nineteenth In site, In is bonded in a 3-coordinate geometry to three Pr and three Pd atoms. In the twentieth In site, In is bonded in a 5-coordinate geometry to two equivalent Pr and three Pd atoms. In the twenty-first In site, In is bonded in a 4-coordinate geometry to one Pr and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4In21Pd10 by Materials Project

Sm4Pd10In21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to four Pd and ten In atoms. There are a spread of Sm–Pd bond distances ranging from 3.32–3.49 Å. There are a spread of Sm–In bond distances ranging from 3.19–3.61 Å. In the second Sm site, Sm is bonded in a 2-coordinate geometry to four Pd and eleven In atoms. There are a spread of Sm–Pd bond distances ranging from 3.34–3.47 Å. There are a spread of Sm–In bond distances ranging from 3.17–3.87 Å. In the third Sm site, Sm is bonded in a 2-coordinate geometry to four Pd and eleven In atoms. There are a spread of Sm–Pd bond distances ranging from 3.31–3.42 Å. There are a spread of Sm–In bond distances ranging from 3.22–3.93 Å. In the fourth Sm site, Sm is bonded in a 11-coordinate geometry to four Pd and eleven In atoms. There are a spread of Sm–Pd bond distances ranging from 3.40–3.44 Å. There are a spread of Sm–In bond distances ranging from 3.21–3.90 Å. There are ten inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.73–2.89 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.76–2.88 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.78–2.88 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Sm and eight In atoms. There are a spread of Pd–In bond distances ranging from 2.74–3.27 Å. In the fifth Pd site, Pd is bonded in a 7-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.68–2.84 Å. In the sixth Pd site, Pd is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Pd–In bond distances ranging from 2.80–2.91 Å. In the seventh Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.70–2.88 Å. In the eighth Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Sm and eight In atoms. There are a spread of Pd–In bond distances ranging from 2.76–3.25 Å. In the ninth Pd site, Pd is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Pd–In bond distances ranging from 2.80–2.90 Å. In the tenth Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.74–2.90 Å. There are twenty-one inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to two equivalent Sm and three Pd atoms. In the second In site, In is bonded in a 5-coordinate geometry to two equivalent Sm and three Pd atoms. In the third In site, In is bonded in a 5-coordinate geometry to two equivalent Sm and three Pd atoms. In the fourth In site, In is bonded in a 5-coordinate geometry to two Sm, five Pd, and one In atom. The In–In bond length is 3.19 Å. In the fifth In site, In is bonded in a 4-coordinate geometry to one Sm, four Pd, and three In atoms. There are a spread of In–In bond distances ranging from 3.18–3.23 Å. In the sixth In site, In is bonded in a 4-coordinate geometry to three Sm, four Pd, and five In atoms. Both In–In bond lengths are 3.28 Å. In the seventh In site, In is bonded in a 12-coordinate geometry to three Sm, four Pd, and five In atoms. There are a spread of In–In bond distances ranging from 3.19–3.24 Å. In the eighth In site, In is bonded in a 5-coordinate geometry to two Sm, five Pd, and one In atom. The In–In bond length is 3.20 Å. In the ninth In site, In is bonded in a 3-coordinate geometry to one Sm, four Pd, and two equivalent In atoms. In the tenth In site, In is bonded in a 4-coordinate geometry to three Sm, four Pd, and five In atoms. There are one shorter (3.20 Å) and one longer (3.23 Å) In–In bond lengths. In the eleventh In site, In is bonded in a 4-coordinate geometry to three Sm and four Pd atoms. In the twelfth In site, In is bonded in a 12-coordinate geometry to four Pd atoms. In the thirteenth In site, In is bonded in a 3-coordinate geometry to three Sm and three Pd atoms. In the fourteenth In site, In is bonded in a 3-coordinate geometry to three Sm and three Pd atoms. In the fifteenth In site, In is bonded in a 5-coordinate geometry to two equivalent Sm and three Pd atoms. In the sixteenth In site, In is bonded in a 4-coordinate geometry to one Sm, four Pd, and two equivalent In atoms. In the seventeenth In site, In is bonded in a 3-coordinate geometry to three Sm and three Pd atoms. In the eighteenth In site, In is bonded in a 3-coordinate geometry to three Sm, three Pd, and two equivalent In atoms. In the nineteenth In site, In is bonded in a 3-coordinate geometry to one Sm and three Pd atoms. In the twentieth In site, In is bonded in a 3-coordinate geometry to one Sm and four Pd atoms. In the twenty-first In site, In is bonded in a 3-coordinate geometry to two Sm and three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3Pd13Pb6 by Materials Project

Pd13Ag3Pb6 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to five Pd, two Ag, and four Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.96–3.14 Å. Both Pd–Ag bond lengths are 2.84 Å. There are a spread of Pd–Pb bond distances ranging from 2.78–2.92 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to six Pd, two Ag, and five Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.88–3.11 Å. There are one shorter (2.84 Å) and one longer (3.31 Å) Pd–Ag bond lengths. There are a spread of Pd–Pb bond distances ranging from 2.80–3.28 Å. In the third Pd site, Pd is bonded in a 6-coordinate geometry to five Pd, three Ag, and three Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.95–3.16 Å. There are a spread of Pd–Ag bond distances ranging from 2.75–2.89 Å. There are a spread of Pd–Pb bond distances ranging from 2.73–2.88 Å. In the fourth Pd site, Pd is bonded to six Pd, two equivalent Ag, and four Pb atoms to form distorted PdAg2Pd6Pb4 cuboctahedra that share corners with two equivalent PdAg2Pd6Pb4 cuboctahedra and faces with four equivalent PdAgPd6Pb5 cuboctahedra. There are two shorter (2.86 Å) and two longer (3.01 Å) Pd–Pd bond lengths. Both Pd–Ag bond lengths are 2.92 Å. There are two shorter (2.94 Å) and two longer (3.00 Å) Pd–Pb bond lengths. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to six Pd, two equivalent Ag, and four Pb atoms. There are two shorter (2.82 Å) and two longer (3.10 Å) Pd–Pd bond lengths. Both Pd–Ag bond lengths are 2.88 Å. There are two shorter (2.80 Å) and two longer (2.90 Å) Pd–Pb bond lengths. In the sixth Pd site, Pd is bonded in a 11-coordinate geometry to five Pd, one Ag, and five Pb atoms. There are one shorter (2.98 Å) and one longer (3.08 Å) Pd–Pd bond lengths. The Pd–Ag bond length is 2.81 Å. There are a spread of Pd–Pb bond distances ranging from 2.82–3.06 Å. In the seventh Pd site, Pd is bonded in a 12-coordinate geometry to six Pd, two equivalent Ag, and four Pb atoms. Both Pd–Ag bond lengths are 2.88 Å. There are two shorter (2.75 Å) and two longer (2.86 Å) Pd–Pb bond lengths. In the eighth Pd site, Pd is bonded to six Pd, one Ag, and five Pb atoms to form distorted PdAgPd6Pb5 cuboctahedra that share a cornercorner with one PdAgPd6Pb5 cuboctahedra and faces with four PdAg2Pd6Pb4 cuboctahedra. The Pd–Ag bond length is 2.94 Å. There are a spread of Pd–Pb bond distances ranging from 2.89–3.04 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In the second Ag site, Ag is bonded in a 7-coordinate geometry to eight Pd atoms. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 11-coordinate geometry to nine Pd atoms. In the second Pb site, Pb is bonded in a 10-coordinate geometry to nine Pd atoms. In the third Pb site, Pb is bonded in a 10-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4Pd9 by Materials Project

Pd9Te4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to eight Pd and three Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.84–3.25 Å. There are a spread of Pd–Te bond distances ranging from 2.63–2.89 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.92–3.13 Å. There are a spread of Pd–Te bond distances ranging from 2.75–3.10 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to seven Pd and four Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.89–3.05 Å. There are a spread of Pd–Te bond distances ranging from 2.67–3.02 Å. In the fourth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.91–3.22 Å. There are a spread of Pd–Te bond distances ranging from 2.74–3.02 Å. In the fifth Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd and four Te atoms. There are one shorter (2.83 Å) and one longer (3.04 Å) Pd–Pd bond lengths. There are a spread of Pd–Te bond distances ranging from 2.69–2.77 Å. In the sixth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.82–2.93 Å. There are a spread of Pd–Te bond distances ranging from 2.70–2.83 Å. In the seventh Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd and four Te atoms. The Pd–Pd bond length is 3.07 Å. There are a spread of Pd–Te bond distances ranging from 2.65–2.81 Å. In the eighth Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four Te atoms. There are one shorter (2.77 Å) and one longer (2.92 Å) Pd–Pd bond lengths. There are a spread of Pd–Te bond distances ranging from 2.67–2.93 Å. In the ninth Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd and four Te atoms. There are a spread of Pd–Te bond distances ranging from 2.73–2.86 Å. There are four inequivalent Te sites. In the first Te site, Te is bonded in a distorted q6 geometry to nine Pd atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Pd atoms. In the third Te site, Te is bonded in a 9-coordinate geometry to nine Pd atoms. In the fourth Te site, Te is bonded in a distorted q6 geometry to nine Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge(TePd4)2 by Materials Project

Ge(Pd4Te)2 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to six Pd, one Ge, and two equivalent Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.84–3.36 Å. The Pd–Ge bond length is 2.61 Å. There are one shorter (2.70 Å) and one longer (2.78 Å) Pd–Te bond lengths. In the second Pd site, Pd is bonded in a 3-coordinate geometry to six Pd and three Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–3.24 Å. There are a spread of Pd–Te bond distances ranging from 2.70–2.79 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to three equivalent Pd, one Ge, and three equivalent Te atoms. All Pd–Pd bond lengths are 3.09 Å. The Pd–Ge bond length is 2.58 Å. All Pd–Te bond lengths are 2.82 Å. In the fourth Pd site, Pd is bonded in a 1-coordinate geometry to seven Pd, one Ge, and three equivalent Te atoms. There are three shorter (2.82 Å) and one longer (2.87 Å) Pd–Pd bond lengths. The Pd–Ge bond length is 2.50 Å. All Pd–Te bond lengths are 2.86 Å. In the fifth Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd, one Ge, and three equivalent Te atoms. All Pd–Pd bond lengths are 3.08 Å. The Pd–Ge bond length is 2.59 Å. All Pd–Te bond lengths are 2.81 Å. In the sixth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Te atoms. All Pd–Pd bond lengths are 2.90 Å. There are one shorter (2.64 Å) and three longer (2.80 Å) Pd–Te bond lengths. In the seventh Pd site, Pd is bonded in a 2-coordinate geometry to nine Pd, two Ge, and two Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.80–3.17 Å. There are one shorter (2.55 Å) and one longer (2.66 Å) Pd–Ge bond lengths. There are one shorter (2.84 Å) and one longer (2.92 Å) Pd–Te bond lengths. In the eighth Pd site, Pd is bonded in a 1-coordinate geometry to nine Pd, two Ge, and two Te atoms. There are one shorter (2.55 Å) and one longer (2.81 Å) Pd–Ge bond lengths. There are one shorter (2.69 Å) and one longer (2.93 Å) Pd–Te bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten Pd atoms. In the second Ge site, Ge is bonded in a body-centered cubic geometry to eight Pd atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a distorted q6 geometry to ten Pd atoms. In the second Te site, Te is bonded in a 10-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdPb by Materials Project

PdPb crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.89–3.10 Å. There are a spread of Pd–Pb bond distances ranging from 2.90–3.16 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–3.09 Å. There are a spread of Pd–Pb bond distances ranging from 2.91–3.16 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–3.11 Å. There are a spread of Pd–Pb bond distances ranging from 2.85–3.34 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Pb atoms. There are one shorter (2.86 Å) and one longer (2.89 Å) Pd–Pd bond lengths. There are a spread of Pd–Pb bond distances ranging from 2.88–3.33 Å. In the fifth Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Pb atoms. The Pd–Pd bond length is 2.88 Å. There are a spread of Pd–Pb bond distances ranging from 2.87–3.34 Å. In the sixth Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Pb atoms. The Pd–Pd bond length is 3.09 Å. There are a spread of Pd–Pb bond distances ranging from 2.91–3.14 Å. In the seventh Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Pb atoms. There are a spread of Pd–Pb bond distances ranging from 2.85–3.37 Å. In the eighth Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Pb atoms. The Pd–Pd bond length is 2.94 Å. There are a spread of Pd–Pb bond distances ranging from 2.91–3.14 Å. There are eight inequivalent Pb sites. In the first Pb site, Pb is bonded in a 5-coordinate geometry to seven Pd atoms. In the second Pb site, Pb is bonded in a 7-coordinate geometry to seven Pd atoms. In the third Pb site, Pb is bonded in a 7-coordinate geometry to seven Pd atoms. In the fourth Pb site, Pb is bonded in a 5-coordinate geometry to seven Pd atoms. In the fifth Pb site, Pb is bonded in a 7-coordinate geometry to seven Pd atoms. In the sixth Pb site, Pb is bonded in a 7-coordinate geometry to seven Pd atoms. In the seventh Pb site, Pb is bonded in a 5-coordinate geometry to seven Pd atoms. In the eighth Pb site, Pb is bonded in a 5-coordinate geometry to seven Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlPPd4 by Materials Project

Pd4AlP crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to two Al and two equivalent P atoms. There are one shorter (2.50 Å) and one longer (2.51 Å) Pd–Al bond lengths. Both Pd–P bond lengths are 2.44 Å. In the second Pd site, Pd is bonded in a 1-coordinate geometry to one Al and three P atoms. The Pd–Al bond length is 2.54 Å. All Pd–P bond lengths are 2.45 Å. In the third Pd site, Pd is bonded in a 1-coordinate geometry to one Al and three P atoms. The Pd–Al bond length is 2.52 Å. There are one shorter (2.44 Å) and two longer (2.48 Å) Pd–P bond lengths. In the fourth Pd site, Pd is bonded in a 2-coordinate geometry to two Al and two equivalent P atoms. There are one shorter (2.51 Å) and one longer (2.52 Å) Pd–Al bond lengths. Both Pd–P bond lengths are 2.42 Å. In the fifth Pd site, Pd is bonded in a 1-coordinate geometry to one Al and three P atoms. The Pd–Al bond length is 2.52 Å. There are one shorter (2.42 Å) and two longer (2.48 Å) Pd–P bond lengths. In the sixth Pd site, Pd is bonded in a 2-coordinate geometry to two Al and two equivalent P atoms. There are one shorter (2.52 Å) and one longer (2.53 Å) Pd–Al bond lengths. Both Pd–P bond lengths are 2.43 Å. In the seventh Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Al and three P atoms. Both Pd–Al bond lengths are 2.73 Å. There are two shorter (2.63 Å) and one longer (2.68 Å) Pd–P bond lengths. In the eighth Pd site, Pd is bonded in a 4-coordinate geometry to four Al and one P atom. There are two shorter (2.66 Å) and two longer (2.70 Å) Pd–Al bond lengths. The Pd–P bond length is 2.60 Å. In the ninth Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Al and three P atoms. Both Pd–Al bond lengths are 2.72 Å. There are two shorter (2.62 Å) and one longer (2.67 Å) Pd–P bond lengths. In the tenth Pd site, Pd is bonded in a 4-coordinate geometry to four Al and one P atom. There are two shorter (2.67 Å) and two longer (2.70 Å) Pd–Al bond lengths. The Pd–P bond length is 2.60 Å. In the eleventh Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Al and three P atoms. Both Pd–Al bond lengths are 2.71 Å. There are one shorter (2.61 Å) and two longer (2.67 Å) Pd–P bond lengths. In the twelfth Pd site, Pd is bonded in a 4-coordinate geometry to four Al and one P atom. All Pd–Al bond lengths are 2.67 Å. The Pd–P bond length is 2.64 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Pd atoms. In the second Al site, Al is bonded in a 9-coordinate geometry to nine Pd atoms. In the third Al site, Al is bonded in a 9-coordinate geometry to nine Pd atoms. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InAs4Pd15 by Materials Project

Pd15InAs4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are nine inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted body-centered cubic geometry to four Pd and four equivalent As atoms. There are three shorter (2.72 Å) and one longer (2.74 Å) Pd–Pd bond lengths. There are one shorter (2.69 Å) and three longer (2.74 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four Pd, one In, and three equivalent As atoms. There are one shorter (2.71 Å) and three longer (2.79 Å) Pd–Pd bond lengths. The Pd–In bond length is 2.83 Å. All Pd–As bond lengths are 2.72 Å. In the third Pd site, Pd is bonded in a distorted body-centered cubic geometry to four Pd and four As atoms. There are three shorter (2.71 Å) and one longer (2.76 Å) Pd–Pd bond lengths. There are one shorter (2.68 Å) and three longer (2.74 Å) Pd–As bond lengths. In the fourth Pd site, Pd is bonded in a distorted body-centered cubic geometry to four Pd and four equivalent As atoms. There are three shorter (2.72 Å) and one longer (2.74 Å) Pd–Pd bond lengths. There are one shorter (2.69 Å) and three longer (2.74 Å) Pd–As bond lengths. In the fifth Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Pd, three equivalent In, and one As atom. There are three shorter (2.66 Å) and one longer (2.81 Å) Pd–Pd bond lengths. All Pd–In bond lengths are 2.78 Å. The Pd–As bond length is 2.65 Å. In the sixth Pd site, Pd is bonded in a distorted body-centered cubic geometry to four Pd and four As atoms. There are three shorter (2.77 Å) and one longer (2.78 Å) Pd–Pd bond lengths. There are three shorter (2.70 Å) and one longer (2.81 Å) Pd–As bond lengths. In the seventh Pd site, Pd is bonded in a 11-coordinate geometry to eight Pd and three equivalent In atoms. All Pd–In bond lengths are 3.11 Å. In the eighth Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight Pd and six As atoms. There are three shorter (3.14 Å) and three longer (3.16 Å) Pd–As bond lengths. In the ninth Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In is bonded in a distorted body-centered cubic geometry to fourteen Pd atoms. There are two inequivalent As sites. In the first As site, As is bonded in a body-centered cubic geometry to eleven Pd atoms. In the second As site, As is bonded in a distorted body-centered cubic geometry to eleven Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn9Pd13 by Materials Project

Pd13Sn9 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to six Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–3.05 Å. There are a spread of Pd–Sn bond distances ranging from 2.79–2.90 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.88–3.06 Å. There are a spread of Pd–Sn bond distances ranging from 2.71–2.94 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to six Pd and six Sn atoms. There are two shorter (2.86 Å) and two longer (3.01 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.78–2.93 Å. In the fourth Pd site, Pd is bonded to six Pd and six Sn atoms to form a mixture of distorted face and corner-sharing PdSn6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.91–2.99 Å. There are a spread of Pd–Sn bond distances ranging from 2.82–2.99 Å. In the fifth Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. There are one shorter (2.89 Å) and one longer (3.06 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.69–2.93 Å. In the sixth Pd site, Pd is bonded to six Pd and six Sn atoms to form a mixture of distorted face and corner-sharing PdSn6Pd6 cuboctahedra. Both Pd–Pd bond lengths are 2.98 Å. There are a spread of Pd–Sn bond distances ranging from 2.82–3.00 Å. In the seventh Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. There are one shorter (2.89 Å) and one longer (3.03 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.69–2.90 Å. In the eighth Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and seven Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.80–3.33 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to eight Pd atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Pd atoms. In the third Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to nine Pd atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3Pd8 by Materials Project

Pd8Sb3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to five Pd and three Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.90–3.32 Å. There are a spread of Pd–Sb bond distances ranging from 2.70–2.80 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to three equivalent Pd and four Sb atoms. All Pd–Pd bond lengths are 3.20 Å. There are one shorter (2.69 Å) and three longer (2.80 Å) Pd–Sb bond lengths. In the third Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Sb atoms. There are one shorter (2.77 Å) and three longer (2.86 Å) Pd–Pd bond lengths. There are one shorter (2.71 Å) and three longer (2.81 Å) Pd–Sb bond lengths. In the fourth Pd site, Pd is bonded in a 3-coordinate geometry to five Pd and three Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.89–3.29 Å. There are a spread of Pd–Sb bond distances ranging from 2.70–2.82 Å. In the fifth Pd site, Pd is bonded in a 4-coordinate geometry to three equivalent Pd and four Sb atoms. All Pd–Pd bond lengths are 3.14 Å. There are one shorter (2.70 Å) and three longer (2.82 Å) Pd–Sb bond lengths. In the sixth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Sb atoms. All Pd–Pd bond lengths are 2.87 Å. There are one shorter (2.66 Å) and three longer (2.81 Å) Pd–Sb bond lengths. In the seventh 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 2.93–3.12 Å. There are a spread of Pd–Sb bond distances ranging from 2.63–2.89 Å. In the eighth Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.63–2.90 Å. There are four 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 distorted q6 geometry to ten Pd atoms. In the third Sb site, Sb is bonded in a body-centered cubic geometry to eight Pd atoms. In the fourth Sb site, Sb is bonded in a distorted q6 geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3Pd8 by Materials Project

Pd8Sb3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to seven Pd and four Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.69–3.16 Å. There are a spread of Pd–Sb bond distances ranging from 2.67–2.89 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Pd and four Sb atoms. All Pd–Pd bond lengths are 2.88 Å. There are one shorter (2.71 Å) and three longer (2.79 Å) Pd–Sb bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven Pd and three equivalent Sb atoms. There are one shorter (2.70 Å) and three longer (2.82 Å) Pd–Pd bond lengths. All Pd–Sb bond lengths are 2.71 Å. In the fourth Pd site, Pd is bonded in a 1-coordinate geometry to ten Pd and two Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.79–2.88 Å. There are one shorter (2.71 Å) and one longer (2.87 Å) Pd–Sb bond lengths. In the fifth Pd site, Pd is bonded in a 2-coordinate geometry to seven Pd and two Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.98–3.22 Å. There are one shorter (2.67 Å) and one longer (2.69 Å) Pd–Sb bond lengths. In the sixth Pd site, Pd is bonded in a 1-coordinate geometry to six Pd and one Sb atom. The Pd–Sb bond length is 2.57 Å. In the seventh Pd site, Pd is bonded in a distorted single-bond geometry to seven Pd and one Sb atom. All Pd–Pd bond lengths are 3.03 Å. The Pd–Sb bond length is 2.51 Å. In the eighth Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and five Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.80–3.31 Å. There are four 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 7-coordinate geometry to seven Pd atoms. In the third Sb site, Sb is bonded in a 1-coordinate geometry to seven Pd atoms. In the fourth Sb site, Sb is bonded in a 9-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4PPd15 by Materials Project

Pd15Bi4P crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to seven Pd, three equivalent Bi, and one P atom. There are a spread of Pd–Pd bond distances ranging from 2.69–3.16 Å. All Pd–Bi bond lengths are 2.97 Å. The Pd–P bond length is 2.38 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four Pd and four Bi atoms. There are three shorter (2.85 Å) and one longer (2.87 Å) Pd–Pd bond lengths. There are three shorter (2.83 Å) and one longer (2.89 Å) Pd–Bi bond lengths. In the third Pd site, Pd is bonded in a 8-coordinate geometry to four Pd and four equivalent Bi atoms. There are three shorter (2.83 Å) and one longer (2.94 Å) Pd–Pd bond lengths. There are three shorter (2.81 Å) and one longer (2.89 Å) Pd–Bi bond lengths. In the fourth Pd site, Pd is bonded in a 8-coordinate geometry to ten Pd, one Bi, and three equivalent P atoms. There are a spread of Pd–Pd bond distances ranging from 2.66–3.03 Å. The Pd–Bi bond length is 2.97 Å. All Pd–P bond lengths are 2.75 Å. In the fifth Pd site, Pd is bonded in a distorted body-centered cubic geometry to four Pd and four Bi atoms. There are three shorter (2.78 Å) and one longer (2.80 Å) Pd–Pd bond lengths. There are one shorter (2.82 Å) and three longer (2.85 Å) Pd–Bi bond lengths. In the sixth Pd site, Pd is bonded in a 11-coordinate geometry to eight Pd and three equivalent Bi atoms. All Pd–Bi bond lengths are 3.19 Å. In the seventh Pd site, Pd is bonded in a 11-coordinate geometry to eight Pd and six Bi atoms. There are three shorter (3.23 Å) and three longer (3.33 Å) Pd–Bi bond lengths. In the eighth Pd site, Pd is bonded in a 8-coordinate geometry to eight Pd and six equivalent Bi atoms. All Pd–Bi bond lengths are 3.27 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to fourteen Pd atoms. In the second Bi site, Bi is bonded in a distorted body-centered cubic geometry to fourteen Pd atoms. P is bonded in a body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Si3Pd4 by Materials Project

Sm4Pd4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to seven Pd and four Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.02–3.34 Å. There are a spread of Sm–Si bond distances ranging from 3.04–3.42 Å. In the second Sm site, Sm is bonded in a 11-coordinate geometry to seven Pd and four Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.03–3.33 Å. There are a spread of Sm–Si bond distances ranging from 3.03–3.42 Å. In the third Sm site, Sm is bonded in a 11-coordinate geometry to seven Pd and four Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.03–3.33 Å. There are a spread of Sm–Si bond distances ranging from 3.04–3.43 Å. In the fourth Sm site, Sm is bonded in a 8-coordinate geometry to five Pd and five Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.04–3.17 Å. There are a spread of Sm–Si bond distances ranging from 3.03–3.41 Å. In the fifth Sm site, Sm is bonded in a 8-coordinate geometry to five Pd and five Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.03–3.17 Å. There are a spread of Sm–Si bond distances ranging from 3.02–3.40 Å. In the sixth Sm site, Sm is bonded in a 8-coordinate geometry to five Pd and five Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.03–3.17 Å. There are a spread of Sm–Si bond distances ranging from 3.02–3.40 Å. In the seventh Sm site, Sm is bonded in a 8-coordinate geometry to five Pd and five Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.02–3.17 Å. There are a spread of Sm–Si bond distances ranging from 3.02–3.40 Å. In the eighth Sm site, Sm is bonded in a 11-coordinate geometry to seven Pd and four Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.03–3.34 Å. There are a spread of Sm–Si bond distances ranging from 3.04–3.43 Å. There are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are one shorter (2.58 Å) and two longer (2.66 Å) Pd–Si bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.46–2.56 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.58–2.67 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are one shorter (2.58 Å) and two longer (2.66 Å) Pd–Si bond lengths. In the fifth Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.46–2.55 Å. In the sixth Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.46–2.55 Å. In the seventh Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.46–2.55 Å. In the eighth Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are one shorter (2.57 Å) and two longer (2.66 Å) Pd–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Sm and four Pd atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to five Sm and four Pd atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to five Sm and four Pd atoms. In the fourth Si site, Si is bonded in a 12-coordinate geometry to eight Sm and four Pd atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Sm and four Pd atoms. In the sixth Si site, Si is bonded in a 12-coordinate geometry to eight Sm and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2(PPd)3 by Materials Project

Sr2(PdP)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to eight Pd and six P atoms. There are a spread of Sr–Pd bond distances ranging from 3.27–3.31 Å. There are four shorter (3.19 Å) and two longer (3.39 Å) Sr–P bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to six Pd and eight P atoms. There are a spread of Sr–Pd bond distances ranging from 3.21–3.28 Å. There are four shorter (3.18 Å) and four longer (3.20 Å) Sr–P bond lengths. In the third Sr site, Sr is bonded in a 12-coordinate geometry to six Pd and eight P atoms. There are a spread of Sr–Pd bond distances ranging from 3.20–3.28 Å. There are four shorter (3.18 Å) and four longer (3.20 Å) Sr–P bond lengths. In the fourth Sr site, Sr is bonded in a 8-coordinate geometry to eight Pd and six P atoms. There are a spread of Sr–Pd bond distances ranging from 3.26–3.30 Å. There are four shorter (3.19 Å) and two longer (3.36 Å) Sr–P bond lengths. There are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Sr and three P atoms. There are one shorter (2.41 Å) and two longer (2.46 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to four Sr and four P atoms. There are two shorter (2.50 Å) and two longer (2.52 Å) Pd–P bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Sr and three P atoms. There are one shorter (2.43 Å) and two longer (2.47 Å) Pd–P bond lengths. In the fourth Pd site, Pd is bonded to four equivalent Sr, four equivalent Pd, and four equivalent P atoms to form a mixture of distorted face and corner-sharing PdSr4P4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.99 Å. All Pd–P bond lengths are 2.52 Å. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to four Sr and four P atoms. There are two shorter (2.50 Å) and two longer (2.52 Å) Pd–P bond lengths. In the sixth Pd site, Pd is bonded to four equivalent Sr, four equivalent Pd, and four equivalent P atoms to form a mixture of distorted face and corner-sharing PdSr4P4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.99 Å. All Pd–P bond lengths are 2.52 Å. In the seventh Pd site, Pd is bonded to four equivalent Sr, four equivalent Pd, and four equivalent P atoms to form a mixture of distorted face and corner-sharing PdSr4P4Pd4 cuboctahedra. All Pd–P bond lengths are 2.56 Å. In the eighth Pd site, Pd is bonded to four equivalent Sr, four equivalent Pd, and four equivalent P atoms to form a mixture of distorted face and corner-sharing PdSr4P4Pd4 cuboctahedra. All Pd–P bond lengths are 2.55 Å. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Sr and five Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Sr and five Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Sr, four Pd, and one P atom. The P–P bond length is 2.21 Å. In the fourth P site, P is bonded in a 9-coordinate geometry to four equivalent Sr, four Pd, and one P atom. The P–P bond length is 2.21 Å. In the fifth P site, P is bonded in a 9-coordinate geometry to six Sr, two equivalent Pd, and one P atom. In the sixth P site, P is bonded in a 9-coordinate geometry to six Sr, two equivalent Pd, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PPd4 by Materials Project

Pd4P crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to four equivalent Pd and one P atom. There are two shorter (3.00 Å) and two longer (3.19 Å) Pd–Pd bond lengths. The Pd–P bond length is 2.31 Å. In the second Pd site, Pd is bonded in a distorted single-bond geometry to two equivalent Pd and one P atom. Both Pd–Pd bond lengths are 2.95 Å. The Pd–P bond length is 2.33 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Pd and two P atoms. Both Pd–Pd bond lengths are 2.86 Å. There are one shorter (2.29 Å) and one longer (2.30 Å) Pd–P bond lengths. In the fourth Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Pd and two P atoms. Both Pd–Pd bond lengths are 3.00 Å. There are one shorter (2.30 Å) and one longer (2.32 Å) Pd–P bond lengths. In the fifth Pd site, Pd is bonded in a 1-coordinate geometry to eleven Pd and two P atoms. There are a spread of Pd–Pd bond distances ranging from 2.84–3.03 Å. There are one shorter (2.37 Å) and one longer (2.68 Å) Pd–P bond lengths. In the sixth Pd site, Pd is bonded in a 1-coordinate geometry to two equivalent Pd and two P atoms. There are one shorter (2.34 Å) and one longer (2.68 Å) Pd–P bond lengths. In the seventh Pd site, Pd is bonded in a 2-coordinate geometry to one Pd and two P atoms. There are one shorter (2.33 Å) and one longer (2.39 Å) Pd–P bond lengths. In the eighth Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Pd and three P atoms. There are a spread of Pd–P bond distances ranging from 2.33–2.65 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 6-coordinate geometry to eight Pd atoms. In the second P site, P is bonded in a 6-coordinate geometry to eight Pd atoms. In the third P site, P is bonded in a 6-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd13Pb9 by Materials Project

Pd13Pb9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to six Pd and six Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.95–3.12 Å. There are a spread of Pd–Pb bond distances ranging from 2.88–2.99 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and five Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.95–3.12 Å. There are a spread of Pd–Pb bond distances ranging from 2.88–3.28 Å. In the third Pd site, Pd is bonded in a 11-coordinate geometry to five Pd and six Pb atoms. There are one shorter (2.98 Å) and one longer (3.01 Å) Pd–Pd bond lengths. There are a spread of Pd–Pb bond distances ranging from 2.77–3.02 Å. In the fourth Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Pb atoms. There are one shorter (3.06 Å) and one longer (3.07 Å) Pd–Pd bond lengths. There are a spread of Pd–Pb bond distances ranging from 2.76–3.00 Å. In the fifth Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Pb atoms. There are one shorter (3.09 Å) and one longer (3.11 Å) Pd–Pd bond lengths. There are a spread of Pd–Pb bond distances ranging from 2.77–2.99 Å. In the sixth Pd site, Pd is bonded to six Pd and six Pb atoms to form a mixture of distorted corner and face-sharing PdPd6Pb6 cuboctahedra. There are a spread of Pd–Pb bond distances ranging from 2.88–3.13 Å. In the seventh Pd site, Pd is bonded to six Pd and six Pb atoms to form a mixture of distorted corner and face-sharing PdPd6Pb6 cuboctahedra. There are a spread of Pd–Pb bond distances ranging from 2.88–3.11 Å. There are five inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to nine Pd atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to eight Pd atoms. In the third Pb site, Pb is bonded in a 10-coordinate geometry to ten Pd atoms. In the fourth Pb site, Pb is bonded in a 7-coordinate geometry to seven Pd atoms. In the fifth Pb site, Pb is bonded in a distorted body-centered cubic geometry to eight Pd atoms.

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