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DOE OSTI2020

Materials Data on Nd4In21Pd10 by Materials Project

Nd4Pd10In21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to four Pd and ten In atoms. There are two shorter (3.39 Å) and two longer (3.47 Å) Nd–Pd bond lengths. There are a spread of Nd–In bond distances ranging from 3.23–3.62 Å. In the second Nd site, Nd is bonded in a 2-coordinate geometry to four Pd and eleven In atoms. There are two shorter (3.36 Å) and two longer (3.45 Å) Nd–Pd bond lengths. There are a spread of Nd–In bond distances ranging from 3.20–3.89 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 7-coordinate geometry to two equivalent Nd and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.70–2.86 Å. In the second 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 2.83–2.91 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Nd and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.78–2.89 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Nd and eight In atoms. There are a spread of Pd–In bond distances ranging from 2.79–3.30 Å. In the fifth Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Nd and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.76–2.89 Å. There are eleven inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to four equivalent Pd atoms. In the second In site, In is bonded in a 1-coordinate geometry to one Nd and three Pd atoms. In the third In site, In is bonded in a 5-coordinate geometry to two equivalent Nd and three Pd atoms. In the fourth In site, In is bonded in a 5-coordinate geometry to two Nd, five Pd, and one In atom. The In–In bond length is 3.25 Å. In the fifth In site, In is bonded in a 4-coordinate geometry to three Nd and four Pd atoms. In the sixth In site, In is bonded in a distorted trigonal non-coplanar geometry to one Nd and four Pd atoms. In the seventh In site, In is bonded in a 3-coordinate geometry to three Nd and three Pd atoms. In the eighth In site, In is bonded in a 5-coordinate geometry to two equivalent Nd and three Pd atoms. In the ninth In site, In is bonded in a 4-coordinate geometry to one Nd, four Pd, and two equivalent In atoms. Both In–In bond lengths are 3.21 Å. In the tenth In site, In is bonded in a 4-coordinate geometry to three equivalent Nd, four Pd, and five In atoms. Both In–In bond lengths are 3.26 Å. In the eleventh In site, In is bonded in a 3-coordinate geometry to three equivalent Nd and three equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4In21Pd10 by Materials Project

La4Pd10In21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to four Pd and ten In atoms. There are two shorter (3.50 Å) and two longer (3.59 Å) La–Pd bond lengths. There are a spread of La–In bond distances ranging from 3.28–3.70 Å. In the second La site, La is bonded in a 2-coordinate geometry to four Pd and eleven In atoms. There are two shorter (3.43 Å) and two longer (3.54 Å) La–Pd bond lengths. There are a spread of La–In bond distances ranging from 3.29–4.01 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 7-coordinate geometry to two equivalent La and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.76–2.93 Å. In the second 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 2.88–2.94 Å. In the third Pd site, Pd is bonded in a 7-coordinate geometry to two equivalent La and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.86–2.92 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent La and eight In atoms. There are a spread of Pd–In bond distances ranging from 2.82–3.29 Å. In the fifth Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent La and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.78–2.95 Å. There are eleven inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to four equivalent Pd atoms. In the second In site, In is bonded in a 1-coordinate geometry to one La and three Pd atoms. In the third In site, In is bonded in a 5-coordinate geometry to two equivalent La and three Pd atoms. In the fourth In site, In is bonded in a 5-coordinate geometry to two La, five Pd, and one In atom. The In–In bond length is 3.26 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to three La, four Pd, and five In atoms. There are a spread of In–In bond distances ranging from 3.28–3.32 Å. In the sixth In site, In is bonded in a 3-coordinate geometry to one La, four Pd, and two equivalent In atoms. In the seventh In site, In is bonded in a 3-coordinate geometry to three La, three Pd, and two equivalent In atoms. In the eighth In site, In is bonded in a 5-coordinate geometry to two equivalent La and three Pd atoms. In the ninth In site, In is bonded in a 4-coordinate geometry to one La, four Pd, and three In atoms. Both In–In bond lengths are 3.27 Å. In the tenth In site, In is bonded in a 12-coordinate geometry to three equivalent La, four Pd, and five In atoms. Both In–In bond lengths are 3.37 Å. In the eleventh In site, In is bonded in a 3-coordinate geometry to three equivalent La and three equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4In21Pd10 by Materials Project

Ce4Pd10In21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to four Pd and eleven In atoms. There are two shorter (3.39 Å) and two longer (3.48 Å) Ce–Pd bond lengths. There are a spread of Ce–In bond distances ranging from 3.18–3.94 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to four Pd and eleven In atoms. There are two shorter (3.34 Å) and two longer (3.44 Å) Ce–Pd bond lengths. There are a spread of Ce–In bond distances ranging from 3.19–3.94 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.69–2.85 Å. In the second 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 2.79–2.91 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.79–2.84 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Ce and eight In atoms. There are a spread of Pd–In bond distances ranging from 2.75–3.23 Å. In the fifth Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.74–2.87 Å. There are eleven inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to four equivalent Pd atoms. In the second In site, In is bonded in a 1-coordinate geometry to two Ce and three Pd atoms. In the third In site, In is bonded in a 5-coordinate geometry to two equivalent Ce and three Pd atoms. In the fourth In site, In is bonded in a 5-coordinate geometry to two Ce and five Pd atoms. In the fifth In site, In is bonded in a 12-coordinate geometry to three Ce and four Pd atoms. In the sixth In site, In is bonded in a 3-coordinate geometry to one Ce and four Pd atoms. In the seventh In site, In is bonded in a 3-coordinate geometry to three Ce and three Pd atoms. In the eighth In site, In is bonded in a 5-coordinate geometry to two equivalent Ce and three Pd atoms. In the ninth In site, In is bonded in a 4-coordinate geometry to one Ce and four Pd atoms. In the tenth In site, In is bonded in a 12-coordinate geometry to three equivalent Ce and four Pd atoms. In the eleventh In site, In is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd5Pb3 by Materials Project

Pb3Pd5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded to six Pd and six Pb atoms to form a mixture of distorted face, edge, and corner-sharing PdPd6Pb6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.89–3.02 Å. There are a spread of Pd–Pb bond distances ranging from 2.91–3.31 Å. In the second Pd site, Pd is bonded to six Pd and six Pb atoms to form a mixture of distorted face, edge, and corner-sharing PdPd6Pb6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.85–3.06 Å. There are a spread of Pd–Pb bond distances ranging from 2.88–3.22 Å. In the third Pd site, Pd is bonded to six Pd and six Pb atoms to form a mixture of distorted face, edge, and corner-sharing PdPd6Pb6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.97–3.07 Å. There are a spread of Pd–Pb bond distances ranging from 2.87–3.41 Å. In the fourth Pd site, Pd is bonded in a 5-coordinate geometry to six Pd and five Pb atoms. There are a spread of Pd–Pb bond distances ranging from 2.79–2.95 Å. In the fifth Pd site, Pd is bonded in a 5-coordinate geometry to six Pd and five Pb atoms. There are a spread of Pd–Pb bond distances ranging from 2.79–2.92 Å. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to ten Pd atoms. In the second Pb site, Pb is bonded in a 7-coordinate geometry to nine 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 9-coordinate geometry to nine Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(Si3Pd10)2 by Materials Project

Ce3Pd20Si6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a tetrahedral geometry to four Pd atoms. There are three shorter (2.73 Å) and one longer (2.74 Å) Ce–Pd bond lengths. In the second Ce site, Ce is bonded in a tetrahedral geometry to four Pd atoms. There are one shorter (2.73 Å) and three longer (2.74 Å) Ce–Pd bond lengths. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight Pd atoms. All Ce–Pd bond lengths are 2.69 Å. There are seven inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Si atoms. Both Pd–Si bond lengths are 2.37 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to two Ce and three equivalent Si atoms. All Pd–Si bond lengths are 2.72 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Si atoms. Both Pd–Si bond lengths are 2.37 Å. In the fourth Pd site, Pd is bonded in a 2-coordinate geometry to two Ce and three equivalent Si atoms. All Pd–Si bond lengths are 2.72 Å. In the fifth Pd site, Pd is bonded in a 2-coordinate geometry to two Si atoms. Both Pd–Si bond lengths are 2.37 Å. In the sixth Pd site, Pd is bonded in a 2-coordinate geometry to two Ce and three Si atoms. All Pd–Si bond lengths are 2.72 Å. In the seventh Pd site, Pd is bonded in a 2-coordinate geometry to two Ce and three Si atoms. All Pd–Si bond lengths are 2.72 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Pd atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Pd7 by Materials Project

Pd7Te2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to twelve Pd and two equivalent Te atoms. There are six shorter (2.87 Å) and six longer (3.02 Å) Pd–Pd bond lengths. Both Pd–Te bond lengths are 2.81 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to eight Pd and three Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.78–3.15 Å. There are a spread of Pd–Te bond distances ranging from 2.67–3.25 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to seven Pd and two equivalent Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.69–2.77 Å. Both Pd–Te bond lengths are 2.68 Å. In the fourth Pd site, Pd is bonded in a 1-coordinate geometry to six Pd and one Te atom. The Pd–Te bond length is 2.52 Å. In the fifth Pd site, Pd is bonded in a 1-coordinate geometry to seven Pd and one Te atom. The Pd–Te bond length is 2.56 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to eight Pd atoms. In the second Te site, Te is bonded in a 12-coordinate geometry to six equivalent Pd atoms. In the third Te site, Te is bonded in a 12-coordinate geometry to six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InPd3 by Materials Project

Pd3In is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm 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 In atoms to form distorted PdIn4Pd8 cuboctahedra that share corners with twelve PdIn4Pd8 cuboctahedra, edges with eight equivalent InPd12 cuboctahedra, edges with sixteen PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with fourteen PdIn4Pd8 cuboctahedra. There are four shorter (2.84 Å) and four longer (2.92 Å) Pd–Pd bond lengths. All Pd–In bond lengths are 2.83 Å. In the second Pd site, Pd is bonded to eight Pd and four equivalent In atoms to form distorted PdIn4Pd8 cuboctahedra that share corners with twelve PdIn4Pd8 cuboctahedra, edges with eight equivalent InPd12 cuboctahedra, edges with sixteen PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with fourteen PdIn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.84 Å. All Pd–In bond lengths are 2.83 Å. In the third Pd site, Pd is bonded to eight Pd and four equivalent In atoms to form distorted PdIn4Pd8 cuboctahedra that share corners with twelve PdIn4Pd8 cuboctahedra, edges with eight equivalent InPd12 cuboctahedra, edges with sixteen PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with fourteen PdIn4Pd8 cuboctahedra. There are four shorter (2.82 Å) and four longer (2.92 Å) Pd–Pd bond lengths. All Pd–In bond lengths are 2.83 Å. In the fourth Pd site, Pd is bonded to eight Pd and four equivalent In atoms to form PdIn4Pd8 cuboctahedra that share corners with four equivalent InPd12 cuboctahedra, corners with eight equivalent PdIn4Pd8 cuboctahedra, edges with four equivalent InPd12 cuboctahedra, edges with twenty PdIn4Pd8 cuboctahedra, faces with five equivalent InPd12 cuboctahedra, and faces with thirteen PdIn4Pd8 cuboctahedra. All Pd–In bond lengths are 2.92 Å. In the fifth Pd site, Pd is bonded to eight Pd and four equivalent In atoms to form distorted PdIn4Pd8 cuboctahedra that share corners with twelve PdIn4Pd8 cuboctahedra, edges with eight equivalent InPd12 cuboctahedra, edges with sixteen PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with fourteen PdIn4Pd8 cuboctahedra. There are four shorter (2.84 Å) and four longer (2.92 Å) Pd–Pd bond lengths. All Pd–In bond lengths are 2.83 Å. In is bonded to twelve Pd atoms to form InPd12 cuboctahedra that share corners with four equivalent PdIn4Pd8 cuboctahedra, corners with eight equivalent InPd12 cuboctahedra, edges with four equivalent InPd12 cuboctahedra, edges with twenty PdIn4Pd8 cuboctahedra, faces with five equivalent InPd12 cuboctahedra, and faces with thirteen PdIn4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoPd3 by Materials Project

MoPd3 is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo and six equivalent Pd atoms to form MoMo6Pd6 cuboctahedra that share corners with six equivalent MoMo6Pd6 cuboctahedra, corners with six equivalent PdPd12 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with eighteen PdMo3Pd9 cuboctahedra, faces with six equivalent MoMo6Pd6 cuboctahedra, and faces with twelve equivalent PdMo3Pd9 cuboctahedra. All Mo–Mo bond lengths are 2.80 Å. All Mo–Pd bond lengths are 2.75 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent Mo and nine Pd atoms to form PdMo3Pd9 cuboctahedra that share corners with twelve equivalent PdMo3Pd9 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with eighteen PdMo3Pd9 cuboctahedra, faces with six equivalent MoMo6Pd6 cuboctahedra, and faces with twelve PdMo3Pd9 cuboctahedra. There are six shorter (2.80 Å) and three longer (2.84 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with six equivalent MoMo6Pd6 cuboctahedra, corners with six equivalent PdPd12 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with eighteen PdMo3Pd9 cuboctahedra, and faces with eighteen PdMo3Pd9 cuboctahedra. All Pd–Pd bond lengths are 2.80 Å. In the third Pd site, Pd is bonded to three equivalent Mo and nine Pd atoms to form PdMo3Pd9 cuboctahedra that share corners with seventeen PdMo3Pd9 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with sixteen PdMo3Pd9 cuboctahedra, faces with six equivalent MoMo6Pd6 cuboctahedra, and faces with fifteen PdMo3Pd9 cuboctahedra. All Pd–Mo bond lengths are 2.75 Å. There are six shorter (2.80 Å) and three longer (2.84 Å) Pd–Pd bond lengths. In the fourth Pd site, Pd is bonded to sixteen Pd atoms to form PdPd16 cuboctahedra that share corners with six equivalent MoMo6Pd6 cuboctahedra, corners with sixteen PdMo3Pd9 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with eighteen PdMo3Pd9 cuboctahedra, and faces with thirty-four PdMo3Pd9 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.80–5.59 Å. In the fifth Pd site, Pd is bonded to three equivalent Mo and nine Pd atoms to form PdMo3Pd9 cuboctahedra that share corners with seventeen PdMo3Pd9 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with sixteen PdMo3Pd9 cuboctahedra, faces with six equivalent MoMo6Pd6 cuboctahedra, and faces with fifteen PdPd16 cuboctahedra. All Pd–Mo bond lengths are 2.75 Å. All Pd–Pd bond lengths are 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Sn2Pd5 by Materials Project

Mn3Pd5Sn2 is Heusler-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. There are a spread of Mn–Pd bond distances ranging from 2.77–2.81 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. There are six shorter (2.77 Å) and two longer (2.78 Å) Mn–Pd bond lengths. In the third Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. There are a spread of Mn–Pd bond distances ranging from 2.71–2.81 Å. In the fourth Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. There are two shorter (2.75 Å) and six longer (2.76 Å) Mn–Pd bond lengths. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.77 Å. In the second Pd site, Pd is bonded in a body-centered cubic geometry to seven Mn and one Sn atom. The Pd–Sn bond length is 2.80 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to five Mn and three equivalent Sn atoms. All Pd–Sn bond lengths are 2.78 Å. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to seven Mn and one Sn atom. There are a spread of Pd–Mn bond distances ranging from 2.71–2.77 Å. The Pd–Sn bond length is 2.80 Å. In the fifth Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four Sn atoms. All Pd–Sn bond lengths are 2.78 Å. In the sixth Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four Sn atoms. There are three shorter (2.77 Å) and one longer (2.79 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 eight Pd atoms. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2As7Pd12 by Materials Project

Eu2Pd12As7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to twelve Pd and six equivalent As atoms. There are a spread of Eu–Pd bond distances ranging from 3.36–3.62 Å. There are three shorter (3.21 Å) and three longer (3.22 Å) Eu–As bond lengths. In the second Eu site, Eu is bonded in a 12-coordinate geometry to twelve Pd and six equivalent As atoms. There are a spread of Eu–Pd bond distances ranging from 3.35–3.69 Å. All Eu–As bond lengths are 3.21 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three Eu, five Pd, and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.90–3.09 Å. There are a spread of Pd–As bond distances ranging from 2.52–2.65 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three Eu, five Pd, and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.92–3.05 Å. There are a spread of Pd–As bond distances ranging from 2.52–2.65 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to one Eu, seven Pd, and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.95–3.17 Å. There are a spread of Pd–As bond distances ranging from 2.49–2.76 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to one Eu, seven Pd, and four As atoms. There are a spread of Pd–As bond distances ranging from 2.52–2.79 Å. There are three inequivalent As sites. In the first As site, As is bonded in an octahedral geometry to six Pd atoms. In the second As site, As is bonded in a 9-coordinate geometry to two equivalent Eu and seven Pd atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Eu and seven Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te5Pd21 by Materials Project

Pd21Te5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to eight Pd and three Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.70–3.14 Å. There are two shorter (2.71 Å) and one longer (3.15 Å) Pd–Te bond lengths. In the second Pd site, Pd is bonded in a 4-coordinate geometry to ten Pd atoms. There are four shorter (2.71 Å) and six longer (3.11 Å) Pd–Pd bond lengths. In the third Pd site, Pd is bonded in a 1-coordinate geometry to six Pd and four Te atoms. All Pd–Pd bond lengths are 2.77 Å. There are one shorter (2.62 Å) and three longer (3.20 Å) Pd–Te bond lengths. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to seven Pd and three equivalent Te atoms. All Pd–Pd bond lengths are 2.70 Å. All Pd–Te bond lengths are 3.15 Å. In the fifth Pd site, Pd is bonded in a 11-coordinate geometry to nine Pd and two equivalent Te atoms. Both Pd–Te bond lengths are 2.74 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to ten Pd atoms to form distorted edge-sharing TePd10 tetrahedra. In the second Te site, Te is bonded to twelve Pd atoms to form distorted TePd12 cuboctahedra that share edges with three equivalent TePd10 tetrahedra and faces with six equivalent TePd12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4(PPd)5 by Materials Project

Ca4(PdP)5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to five Pd and seven P atoms to form a mixture of face and edge-sharing CaP7Pd5 cuboctahedra. There are a spread of Ca–Pd bond distances ranging from 3.07–3.15 Å. There are a spread of Ca–P bond distances ranging from 3.11–3.16 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 3.17–3.23 Å. There are a spread of Ca–P bond distances ranging from 3.11–3.20 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Ca and three P atoms. There are two shorter (2.36 Å) and one longer (2.41 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded to four equivalent Ca, four equivalent Pd, and four P atoms to form a mixture of distorted face and corner-sharing PdCa4P4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.92 Å. There are two shorter (2.49 Å) and two longer (2.51 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. All Pd–P bond lengths are 2.36 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. There are one shorter (2.34 Å) and two longer (2.38 Å) Pd–P bond lengths. 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 face and corner-sharing PdCa4P4Pd4 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.51 Å) Pd–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six equivalent Ca, two equivalent Pd, and one P atom. The P–P bond length is 2.23 Å. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Ca and five Pd atoms. 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, two equivalent Pd, and one P atom. In the fifth P site, P is bonded in a 9-coordinate geometry to six Ca and three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3P4Pd7 by Materials Project

Tb3Pd7P4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to ten Pd and four P atoms. There are a spread of Tb–Pd bond distances ranging from 2.98–3.19 Å. There are two shorter (2.95 Å) and two longer (2.99 Å) Tb–P bond lengths. In the second Tb site, Tb is bonded in a 6-coordinate geometry to ten Pd and six P atoms. There are a spread of Tb–Pd bond distances ranging from 3.24–3.49 Å. There are two shorter (2.96 Å) and four longer (3.00 Å) Tb–P bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to five Tb, three Pd, and four P atoms. There are one shorter (2.80 Å) and two longer (2.89 Å) Pd–Pd bond lengths. There are a spread of Pd–P bond distances ranging from 2.47–2.58 Å. In the second Pd site, Pd is bonded to four Tb, five Pd, and three P atoms to form a mixture of distorted corner, edge, and face-sharing PdTb4P3Pd5 cuboctahedra. There are two shorter (2.83 Å) and two longer (2.93 Å) Pd–Pd bond lengths. All Pd–P bond lengths are 2.48 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to four Tb, five Pd, and three equivalent P atoms. There are two shorter (2.88 Å) and one longer (3.08 Å) Pd–Pd bond lengths. There are two shorter (2.51 Å) and one longer (2.65 Å) Pd–P bond lengths. In the fourth Pd site, Pd is bonded to four equivalent Tb, six Pd, and two equivalent P atoms to form distorted face-sharing PdTb4P2Pd6 cuboctahedra. Both Pd–P bond lengths are 2.46 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Tb and five Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to three Tb and six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2H4Pd by Materials Project

Eu2PdH4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Eu sites. In the first Eu site, Eu is bonded in a 7-coordinate geometry to seven H atoms. There are a spread of Eu–H bond distances ranging from 2.63–2.91 Å. In the second Eu site, Eu is bonded in a 7-coordinate geometry to seven H atoms. There are a spread of Eu–H bond distances ranging from 2.63–2.90 Å. In the third Eu site, Eu is bonded in a 7-coordinate geometry to seven H atoms. There are a spread of Eu–H bond distances ranging from 2.63–2.91 Å. In the fourth Eu site, Eu is bonded in a 7-coordinate geometry to seven H atoms. There are a spread of Eu–H bond distances ranging from 2.62–2.90 Å. In the fifth Eu site, Eu is bonded in a 9-coordinate geometry to nine H atoms. There are a spread of Eu–H bond distances ranging from 2.46–2.78 Å. In the sixth Eu site, Eu is bonded in a 9-coordinate geometry to nine H atoms. There are a spread of Eu–H bond distances ranging from 2.46–2.78 Å. In the seventh Eu site, Eu is bonded in a 9-coordinate geometry to nine H atoms. There are a spread of Eu–H bond distances ranging from 2.46–2.78 Å. In the eighth Eu site, Eu is bonded in a 9-coordinate geometry to nine H atoms. There are a spread of Eu–H bond distances ranging from 2.47–2.78 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a tetrahedral geometry to four H atoms. There are a spread of Pd–H bond distances ranging from 1.76–1.82 Å. In the second Pd site, Pd is bonded in a tetrahedral geometry to four H atoms. There are a spread of Pd–H bond distances ranging from 1.76–1.82 Å. In the third Pd site, Pd is bonded in a tetrahedral geometry to four H atoms. There are a spread of Pd–H bond distances ranging from 1.76–1.81 Å. In the fourth Pd site, Pd is bonded in a tetrahedral geometry to four H atoms. There are a spread of Pd–H bond distances ranging from 1.76–1.82 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a 5-coordinate geometry to four Eu and one Pd atom. In the second H site, H is bonded in a 5-coordinate geometry to four Eu and one Pd atom. In the third H site, H is bonded in a 5-coordinate geometry to four Eu and one Pd atom. In the fourth H site, H is bonded in a 5-coordinate geometry to four Eu and one Pd atom. In the fifth H site, H is bonded in a 5-coordinate geometry to four Eu and one Pd atom. In the sixth H site, H is bonded in a 5-coordinate geometry to four Eu and one Pd atom. In the seventh H site, H is bonded in a 5-coordinate geometry to four Eu and one Pd atom. In the eighth H site, H is bonded in a 5-coordinate geometry to four Eu and one Pd atom. In the ninth H site, H is bonded to four Eu and one Pd atom to form a mixture of edge and corner-sharing HEu4Pd trigonal bipyramids. In the tenth H site, H is bonded to four Eu and one Pd atom to form a mixture of edge and corner-sharing HEu4Pd trigonal bipyramids. In the eleventh H site, H is bonded to four Eu and one Pd atom to form a mixture of edge and corner-sharing HEu4Pd trigonal bipyramids. In the twelfth H site, H is bonded to four Eu and one Pd atom to form a mixture of distorted edge and corner-sharing HEu4Pd trigonal bipyramids. In the thirteenth H site, H is bonded to four Eu and one Pd atom to form a mixture of distorted edge and corner-sharing HEu4Pd square pyramids. In the fourteenth H site, H is bonded to four Eu and one Pd atom to form a mixture of distorted edge and corner-sharing HEu4Pd square pyramids. In the fifteenth H site, H is bonded to four Eu and one Pd atom to form a mixture of distorted edge and corner-sharing HEu4Pd square pyramids. In the sixteenth H site, H is bonded to four Eu and one Pd atom to form a mixture of distorted edge and corner-sharing HEu4Pd square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3P4Pd7 by Materials Project

Gd3Pd7P4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to ten Pd and four P atoms. There are a spread of Gd–Pd bond distances ranging from 3.00–3.21 Å. There are two shorter (2.96 Å) and two longer (3.02 Å) Gd–P bond lengths. In the second Gd site, Gd is bonded in a 6-coordinate geometry to ten Pd and six P atoms. There are a spread of Gd–Pd bond distances ranging from 3.25–3.50 Å. There are two shorter (2.97 Å) and four longer (3.00 Å) Gd–P bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to five Gd, three Pd, and four P atoms. There are one shorter (2.79 Å) and two longer (2.90 Å) Pd–Pd bond lengths. There are a spread of Pd–P bond distances ranging from 2.49–2.59 Å. In the second Pd site, Pd is bonded to four Gd, five Pd, and three P atoms to form a mixture of distorted edge, corner, and face-sharing PdGd4P3Pd5 cuboctahedra. There are two shorter (2.84 Å) and two longer (2.94 Å) Pd–Pd bond lengths. There are two shorter (2.48 Å) and one longer (2.50 Å) Pd–P bond lengths. In the third Pd site, Pd is bonded in a 12-coordinate geometry to four Gd, five Pd, and three equivalent P atoms. There are two shorter (2.88 Å) and one longer (3.10 Å) Pd–Pd bond lengths. There are two shorter (2.52 Å) and one longer (2.64 Å) Pd–P bond lengths. In the fourth Pd site, Pd is bonded to four equivalent Gd, six Pd, and two equivalent P atoms to form distorted face-sharing PdGd4P2Pd6 cuboctahedra. Both Pd–P bond lengths are 2.47 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Gd and five Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to three Gd and six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3P4Pd7 by Materials Project

Er3Pd7P4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to ten Pd and six P atoms. There are a spread of Er–Pd bond distances ranging from 3.23–3.47 Å. There are two shorter (2.95 Å) and four longer (2.98 Å) Er–P bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to ten Pd and four P atoms. There are a spread of Er–Pd bond distances ranging from 2.96–3.19 Å. There are two shorter (2.93 Å) and two longer (2.97 Å) Er–P bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to four Er, five Pd, and three equivalent P atoms. There are a spread of Pd–Pd bond distances ranging from 2.81–3.06 Å. There are two shorter (2.50 Å) and one longer (2.65 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded to four Er, five Pd, and three P atoms to form a mixture of distorted face, edge, and corner-sharing PdEr4P3Pd5 cuboctahedra. There are one shorter (2.79 Å) and two longer (2.91 Å) Pd–Pd bond lengths. All Pd–P bond lengths are 2.47 Å. In the third Pd site, Pd is bonded to four equivalent Er, six Pd, and two equivalent P atoms to form distorted face-sharing PdEr4P2Pd6 cuboctahedra. Both Pd–P bond lengths are 2.45 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to five Er, three Pd, and four P atoms. Both Pd–Pd bond lengths are 2.88 Å. There are a spread of Pd–P bond distances ranging from 2.44–2.57 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three Er and six Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Er and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Sb5Pd6 by Materials Project

Nd3Pd6Sb5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to ten Pd and six Sb atoms. There are a spread of Nd–Pd bond distances ranging from 3.36–3.69 Å. There are two shorter (3.32 Å) and four longer (3.33 Å) Nd–Sb bond lengths. In the second Nd site, Nd is bonded in a 12-coordinate geometry to eight Pd and six Sb atoms. There are a spread of Nd–Pd bond distances ranging from 3.28–3.62 Å. There are four shorter (3.32 Å) and two longer (3.37 Å) Nd–Sb bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four Nd, two equivalent Pd, and four Sb atoms. Both Pd–Pd bond lengths are 3.13 Å. There are two shorter (2.70 Å) and two longer (2.73 Å) Pd–Sb bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to four Nd, four equivalent Pd, and four Sb atoms. There are two shorter (2.72 Å) and two longer (2.74 Å) Pd–Sb bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to five Nd, one Pd, and four Sb atoms. The Pd–Pd bond length is 2.81 Å. There are a spread of Pd–Sb bond distances ranging from 2.65–2.72 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to four Nd, two equivalent Pd, and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.83 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to three Nd and five Pd atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to four Nd and five Pd atoms. In the third Sb site, Sb is bonded in a 8-coordinate geometry to four equivalent Nd and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Sb5Pd6 by Materials Project

Pr3Pd6Sb5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to ten Pd and six Sb atoms. There are a spread of Pr–Pd bond distances ranging from 3.37–3.70 Å. There are two shorter (3.33 Å) and four longer (3.35 Å) Pr–Sb bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to eight Pd and six Sb atoms. There are a spread of Pr–Pd bond distances ranging from 3.30–3.63 Å. There are a spread of Pr–Sb bond distances ranging from 3.33–3.38 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four Pr, two equivalent Pd, and four Sb atoms. Both Pd–Pd bond lengths are 3.14 Å. There are a spread of Pd–Sb bond distances ranging from 2.70–2.74 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to four Pr, four equivalent Pd, and four Sb atoms. There are two shorter (2.72 Å) and two longer (2.74 Å) Pd–Sb bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to five Pr, one Pd, and four Sb atoms. The Pd–Pd bond length is 2.80 Å. There are a spread of Pd–Sb bond distances ranging from 2.65–2.73 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to four Pr, two equivalent Pd, and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.84 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to three Pr and five Pd atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to four Pr and five Pd atoms. In the third Sb site, Sb is bonded in a 8-coordinate geometry to four equivalent Pr and four Pd atoms.

36 MATERIALS SCIENCE↗