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DOE OSTI2020

Materials Data on Sm10Pd21 by Materials Project

Sm10Pd21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to ten Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.80–3.11 Å. In the second Sm site, Sm is bonded in a 11-coordinate geometry to eleven Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.88–3.19 Å. In the third Sm site, Sm is bonded in a 10-coordinate geometry to ten Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.80–3.10 Å. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to ten Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.88–3.21 Å. In the fifth Sm site, Sm is bonded in a 11-coordinate geometry to eleven Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.88–3.15 Å. In the sixth Sm site, Sm is bonded in a 11-coordinate geometry to eleven Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.89–3.16 Å. In the seventh Sm site, Sm is bonded in a 11-coordinate geometry to eleven Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.88–3.16 Å. In the eighth Sm site, Sm is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.83–3.04 Å. In the ninth Sm site, Sm is bonded in a 11-coordinate geometry to eleven Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.91–3.07 Å. In the tenth Sm site, Sm is bonded in a 9-coordinate geometry to eleven Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.88–3.50 Å. In the eleventh Sm site, Sm is bonded in a distorted q6 geometry to ten Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.92–3.03 Å. In the twelfth Sm site, Sm is bonded in a 11-coordinate geometry to eleven Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.92–3.07 Å. In the thirteenth Sm site, Sm is bonded in a 9-coordinate geometry to eleven Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.86–3.53 Å. In the fourteenth Sm site, Sm is bonded in a 10-coordinate geometry to ten Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.88–3.20 Å. In the fifteenth Sm site, Sm is bonded in a 9-coordinate geometry to eleven Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.86–3.52 Å. In the sixteenth Sm site, Sm is bonded in a distorted q6 geometry to ten Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.92–3.03 Å. In the seventeenth Sm site, Sm is bonded in a 11-coordinate geometry to eleven Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.87–3.49 Å. In the eighteenth Sm site, Sm is bonded in a 11-coordinate geometry to eleven Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.89–3.18 Å. In the nineteenth Sm site, Sm is bonded in a 11-coordinate geometry to eleven Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.88–3.19 Å. In the twentieth Sm site, Sm is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.83–3.05 Å. There are forty-two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to six Sm and six Pd atoms. There are a spread of Pd–Pd bond distances ranging from 2.74–3.11 Å. In the second Pd site, Pd is bonded to five Sm and two Pd atoms to form distorted PdSm5Pd2 trigonal bipyramids that share a cornercorner with one PdSm6Pd2 octahedra, corners with two equivalent PdSm5Pd2 trigonal bipyramids, and a faceface with one PdSm5Pd6 trigonal bipyramid. The corner-sharing octahedral tilt angles are 61°. There are one shorter (3.00 Å) and one longer (3.01 Å) Pd–Pd bond lengths. In the third Pd site, Pd is bonded in a 5-coordinate geometry to five Sm and four Pd atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–2.99 Å. In the fourth Pd site, Pd is bonded to six Sm and two Pd atoms to form distorted PdSm6Pd2 octahedra that share corners with two equivalent PdSm6Pd2 octahedra, corners with four PdSm5Pd2 trigonal bipyramids, edges with two PdSm5Pd7 cuboctahedra, and faces with two PdSm5Pd7 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There are one shorter (3.04 Å) and one longer (3.06 Å) Pd–Pd bond lengths. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to five Sm atoms. In the sixth Pd site, Pd is bonded in a 5-coordinate geometry to five Sm and two Pd atoms. Both Pd–Pd bond lengths are 2.85 Å. In the seventh Pd site, Pd is bonded in a 5-coordinate geometry to five Sm and four Pd atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–2.99 Å. In the eighth Pd site, Pd is bonded in a 5-coordinate geometry to five Sm and four Pd atoms. There are a spread of Pd–Pd bond distances ranging from 2.95–3.19 Å. In the ninth Pd site, Pd is bonded in a 6-coordinate geometry to six Sm and two Pd atoms. There are one shorter (3.02 Å) and one longer (3.03 Å) Pd–Pd bond lengths. In the tenth Pd site, Pd is bonded in a 12-coordinate geometry to five Sm and seven Pd atoms. There are a spread of Pd–Pd bond distances ranging from 2.85–2.98 Å. In the eleventh Pd site, Pd is bonded in a 5-coordinate geometry to five Sm and four Pd atoms. There are a spread of Pd–Pd bond distances ranging from 2.97–3.18 Å. In the twelfth Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four Sm and six Pd atoms. There are a spread of Pd–Pd bond distances ranging from 2.90–3.09 Å. In the thirteenth Pd site, Pd is bonded to five Sm and six Pd atoms to form distorted PdSm5Pd6 trigonal bipyramids that share corners with two PdSm5Pd7 cuboctahedra, a cornercorner with one PdSm6Pd2 octahedra, corners with two equivalent PdSm5Pd6 trigonal bipyramids, and faces with four PdSm5Pd2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of Pd–Pd bond distances ranging from 2.93–3.17 Å. In the fourteenth Pd site, Pd is bonded to five Sm and two Pd atoms to form distorted PdSm5Pd2 trigonal bipyramids that share a cornercorner with one PdSm6Pd2 octahedra, corners with two equivalent PdSm5Pd2 trigonal bipyramids, and a faceface with one PdSm5Pd6 trigonal bipyramid. The corner-sharing octahedral tilt angles are 25°. Both Pd–Pd bond lengths are 2.99 Å. In the fifteenth Pd site, Pd is bonded to five Sm and six Pd atoms to form distorted PdSm5Pd6 trigonal bipyramids that share corners with two PdSm5Pd7 cuboctahedra, corners with two equivalent PdSm5Pd6 trigonal bipyramids, and faces with five PdSm5Pd6 trigonal bipyramids. There are a spread of Pd–Pd bond distances ranging from 2.95–3.11 Å. In the sixteenth Pd site, Pd is bonded to five Sm and seven Pd atoms to form distorted PdSm5Pd7 cuboctahedra that share corners with two equivalent PdSm5Pd7 cuboctahedra, corners with two PdSm5Pd6 trigonal bipyramids, edges with two equivalent PdSm5Pd7 cuboctahedra, an edgeedge with one PdSm6Pd2 octahedra, faces with three PdSm5Pd7 cuboctahedra, and a faceface with one PdSm6Pd2 octahedra. There are a spread of Pd–Pd bond distances ranging from 2.86–2.99 Å. In the seventeenth Pd site, Pd is bonded in a 12-coordinate geometry to six Sm and six Pd atoms. There are one shorter (3.05 Å) and one longer (3.10 Å) Pd–Pd bond lengths. In the eighteenth Pd site, Pd is bonded in a 12-coordinate geometry to five Sm and seven Pd atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–2.98 Å. In the nineteenth Pd site, Pd is bonded in a 5-coordinate geometry to five Sm and two Pd atoms. There are one shorter (2.84 Å) and one longer (2.86 Å) Pd–Pd bond lengths. In the twentieth Pd site, Pd is bonded to five Sm and seven Pd atoms to form distorted PdSm5Pd7 cuboctahedra that share corners with two equivalent PdSm5Pd7 cuboctahedra, corners with two PdSm5Pd6 trigonal bipyramids, edges with two equivalent PdSm5Pd7 cuboctahedra, an edgeedge with one PdSm6Pd2 octahedra, faces with three PdSm5Pd7 cuboctahedra, and a faceface with one PdSm6Pd2 octahedra. There are one shorter (2.92 Å) and one longer (3.00 Å) Pd–Pd bond lengths. In the twenty-first Pd site, Pd is bonded in a 5-coordinate geometry to five Sm and four Pd atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–3.00 Å. In the twenty-second Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four Sm and two Pd atoms. The Pd–Pd bond length is 2.91 Å. In the twenty-third Pd site, Pd is bonded to five Sm and six Pd atoms to form distorted PdSm5Pd6 trigonal bipyramids that share corners with two PdSm5Pd7 cuboctahedra, corners with two equivalent PdSm5Pd6 trigonal bipyramids, and faces with four PdSm5Pd6 trigonal bipyramids. There are a spread of Pd–Pd bond distances ranging from 2.93–3.16 Å. In the twenty-fourth Pd site, Pd is bonded in a 12-coordinate geometry to five Sm and seven Pd atoms. In the twenty-fifth Pd site, Pd is bonded to five Sm and seven Pd atoms to form distorted PdSm5Pd7 cuboctahedra that share corners with two equivalent PdSm5Pd7 cuboctahedra, corners with two PdSm5Pd6 trigonal bipyramids, edges with two equivalent PdSm5Pd7 cuboctahedra, and faces with three PdSm5Pd7 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.88–2.97 Å. In the twenty-sixth Pd site, Pd is bonded in a distorted square co-planar geometry to four Sm atoms. In the twenty-seventh Pd site, Pd is bonded in a 5-coordinate geometry to five Sm atoms. In the twenty-eighth Pd site, Pd is bonded in a 12-coordinate geometry to five Sm and seven Pd atoms. There are a spread of Pd–Pd bond distances ranging from 2.85–2.93 Å. In the twenty-ninth Pd site, Pd is bonded in a 12-coordinate geometry to five Sm and seven Pd atoms. The Pd–Pd bond length is 2.94 Å. In the thirtieth Pd site, Pd is bonded in a 12-coordinate geometry to six Sm and six Pd atoms. There are a spread of Pd–Pd bond distances ranging from 2.74–3.11 Å. In the thirty-first Pd site, Pd is bonded to five Sm and six Pd atoms to form distorted PdSm5Pd6 trigonal bipyramids that share corners with two PdSm5Pd7 cuboctahedra, a cornercorner with one PdSm6Pd2 octahedra, corners with two equivalent PdSm5Pd6 trigonal bipyramids, and faces with five PdSm5Pd6 trigonal bipyramids. The corner-sharing octahedral tilt angles are 32°. The Pd–Pd bond length is 2.98 Å. In the thirty-second Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four Sm and six Pd atoms. The Pd–Pd bond length is 2.94 Å. In the thirty-third Pd site, Pd is bonded in a 5-coordinate geometry to five Sm and four Pd atoms. The Pd–Pd bond length is 2.85 Å. In the thirty-fourth Pd site, Pd is bonded in a 12-coordinate geometry to five Sm and seven Pd atoms. The Pd–Pd bond length is 2.91 Å. In the thirty-fifth Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four Sm and two Pd atoms. In the thirty-sixth Pd site, Pd is bonded in a 12-coordinate geometry to five Sm atoms. In the thirty-seventh Pd site, Pd is bonded in a 12-coordinate geometry to six Sm and six Pd atoms. In the thirty-eighth Pd site, Pd is bonded to five Sm and seven Pd atoms to form distorted PdSm5Pd7 cuboctahedra that share corners with two equivalent PdSm5Pd7 cuboctahedra, corners with two PdSm5Pd6 trigonal bipyramids, edges with two equivalent PdSm5Pd7 cuboctahedra, and faces with three PdSm5Pd7 cuboctahedra. In the thirty-ninth Pd site, Pd is bonded in a distorted square co-planar geometry to four Sm atoms. In the fortieth Pd site, Pd is bonded in a 12-coordinate geometry to five Sm and seven Pd atoms. There are one shorter (2.87 Å) and one longer (2.98 Å) Pd–Pd bond lengths. In the forty-first Pd site, Pd is bonded in a 12-coordinate geometry to five Sm and seven Pd atoms. In the forty-second Pd site, Pd is bonded in a 12-coordinate geometry to five Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn13Pd20 by Materials Project

Pd20Sn13 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are twenty-two inequivalent Pd sites. In the first 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 2.87–3.02 Å. There are a spread of Pd–Sn bond distances ranging from 2.81–2.99 Å. In the second 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 2.89–3.00 Å. There are a spread of Pd–Sn bond distances ranging from 2.81–2.95 Å. In the third 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 2.84–2.99 Å. There are a spread of Pd–Sn bond distances ranging from 2.80–2.96 Å. In the fourth Pd site, Pd is bonded in a 11-coordinate geometry to five Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.83–3.03 Å. There are a spread of Pd–Sn bond distances ranging from 2.69–2.96 Å. In the fifth Pd site, Pd is bonded in a 5-coordinate geometry to six Pd and five Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.83–3.02 Å. There are a spread of Pd–Sn bond distances ranging from 2.68–2.97 Å. In the sixth 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 2.86–3.08 Å. There are a spread of Pd–Sn bond distances ranging from 2.71–2.98 Å. In the seventh 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 2.89–3.04 Å. There are a spread of Pd–Sn bond distances ranging from 2.69–2.95 Å. In the eighth 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 2.88–3.02 Å. There are a spread of Pd–Sn bond distances ranging from 2.70–2.98 Å. In the ninth Pd site, Pd is bonded in a 5-coordinate geometry to six Pd and five Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.82–3.03 Å. There are a spread of Pd–Sn bond distances ranging from 2.67–2.90 Å. In the tenth Pd site, Pd is bonded in a 3-coordinate geometry to seven Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.85–3.04 Å. There are a spread of Pd–Sn bond distances ranging from 2.78–3.29 Å. In the eleventh Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and seven 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 2.78–3.37 Å. In the twelfth Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and seven Sn atoms. There are one shorter (2.87 Å) and one longer (2.97 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.82–3.38 Å. In the thirteenth Pd site, Pd is bonded in a 12-coordinate geometry to six Pd and six Sn atoms. There are two shorter (2.88 Å) and two longer (3.00 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.77–2.92 Å. In the fourteenth 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 2.83–3.02 Å. There are a spread of Pd–Sn bond distances ranging from 2.78–2.96 Å. In the fifteenth Pd site, Pd is bonded in a 5-coordinate geometry to six Pd and five Sn atoms. There are one shorter (2.86 Å) and one longer (2.98 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.68–2.85 Å. In the sixteenth Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. The Pd–Pd bond length is 2.98 Å. There are a spread of Pd–Sn bond distances ranging from 2.71–2.93 Å. In the seventeenth Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. The Pd–Pd bond length is 2.97 Å. There are a spread of Pd–Sn bond distances ranging from 2.69–2.94 Å. In the eighteenth Pd site, Pd is bonded in a 12-coordinate geometry to six Pd and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.77–2.88 Å. In the nineteenth Pd site, Pd is bonded in a 12-coordinate geometry to six Pd and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.78–2.92 Å. In the twentieth 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–Sn bond distances ranging from 2.83–2.96 Å. In the twenty-first 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–Sn bond distances ranging from 2.80–2.99 Å. In the twenty-second Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 3.19–3.25 Å. There are thirteen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to nine 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 10-coordinate geometry to ten Pd atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to nine Pd atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to ten Pd atoms. In the sixth Sn site, Sn is bonded in a 9-coordinate geometry to nine Pd atoms. In the seventh Sn site, Sn is bonded in a 10-coordinate geometry to ten Pd atoms. In the eighth Sn site, Sn is bonded in a 10-coordinate geometry to ten Pd atoms. In the ninth Sn site, Sn is bonded in a 10-coordinate geometry to ten Pd atoms. In the tenth Sn site, Sn is bonded in a 7-coordinate geometry to nine Pd atoms. In the eleventh Sn site, Sn is bonded in a 7-coordinate geometry to eight Pd atoms. In the twelfth Sn site, Sn is bonded in a 7-coordinate geometry to eight Pd atoms. In the thirteenth Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce7(GePd2)2 by Materials Project

Ce7Pd4Ge2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to one Ce, four Pd, and one Ge atom. The Ce–Ce bond length is 2.86 Å. There are a spread of Ce–Pd bond distances ranging from 2.80–3.25 Å. The Ce–Ge bond length is 3.45 Å. In the second Ce site, Ce is bonded in a 3-coordinate geometry to one Ce, four Pd, and two Ge atoms. The Ce–Ce bond length is 2.77 Å. There are a spread of Ce–Pd bond distances ranging from 2.87–3.78 Å. There are one shorter (3.17 Å) and one longer (3.29 Å) Ce–Ge bond lengths. In the third Ce site, Ce is bonded in a 4-coordinate geometry to three Pd and two Ge atoms. There are a spread of Ce–Pd bond distances ranging from 2.75–3.14 Å. There are one shorter (2.94 Å) and one longer (2.96 Å) Ce–Ge bond lengths. In the fourth Ce site, Ce is bonded in a 2-coordinate geometry to one Ce, five Pd, and one Ge atom. The Ce–Ce bond length is 3.03 Å. There are a spread of Ce–Pd bond distances ranging from 2.83–3.44 Å. The Ce–Ge bond length is 3.12 Å. In the fifth Ce site, Ce is bonded in a 5-coordinate geometry to four Pd and three Ge atoms. There are a spread of Ce–Pd bond distances ranging from 3.11–3.89 Å. There are a spread of Ce–Ge bond distances ranging from 3.09–3.19 Å. In the sixth Ce site, Ce is bonded in a 2-coordinate geometry to one Ce, four Pd, and one Ge atom. The Ce–Ce bond length is 2.85 Å. There are a spread of Ce–Pd bond distances ranging from 2.80–3.26 Å. The Ce–Ge bond length is 3.43 Å. In the seventh Ce site, Ce is bonded in a 5-coordinate geometry to four Pd and three Ge atoms. There are a spread of Ce–Pd bond distances ranging from 3.11–3.90 Å. There are a spread of Ce–Ge bond distances ranging from 3.08–3.18 Å. In the eighth Ce site, Ce is bonded in a 4-coordinate geometry to three Pd and two Ge atoms. There are a spread of Ce–Pd bond distances ranging from 2.76–3.13 Å. There are one shorter (2.93 Å) and one longer (2.96 Å) Ce–Ge bond lengths. In the ninth Ce site, Ce is bonded in a 6-coordinate geometry to six Pd and three Ge atoms. There are a spread of Ce–Pd bond distances ranging from 2.95–3.65 Å. There are a spread of Ce–Ge bond distances ranging from 3.13–3.21 Å. In the tenth Ce site, Ce is bonded in a 6-coordinate geometry to six Pd and three Ge atoms. There are a spread of Ce–Pd bond distances ranging from 2.95–3.65 Å. There are a spread of Ce–Ge bond distances ranging from 3.13–3.21 Å. In the eleventh Ce site, Ce is bonded in a 2-coordinate geometry to one Ce, four Pd, and one Ge atom. The Ce–Ce bond length is 2.89 Å. There are a spread of Ce–Pd bond distances ranging from 2.81–3.25 Å. The Ce–Ge bond length is 3.44 Å. In the twelfth Ce site, Ce is bonded in a 8-coordinate geometry to three Ce, four Pd, and one Ge atom. There are one shorter (2.77 Å) and one longer (2.86 Å) Ce–Ce bond lengths. There are a spread of Ce–Pd bond distances ranging from 3.11–3.40 Å. The Ce–Ge bond length is 3.01 Å. In the thirteenth Ce site, Ce is bonded in a 3-coordinate geometry to one Ce, four Pd, and two Ge atoms. There are a spread of Ce–Pd bond distances ranging from 2.88–3.78 Å. There are one shorter (3.18 Å) and one longer (3.30 Å) Ce–Ge bond lengths. In the fourteenth Ce site, Ce is bonded in a 3-coordinate geometry to one Ce, four Pd, and one Ge atom. There are a spread of Ce–Pd bond distances ranging from 2.81–3.26 Å. The Ce–Ge bond length is 3.44 Å. In the fifteenth Ce site, Ce is bonded in a 4-coordinate geometry to three Pd and two Ge atoms. There are a spread of Ce–Pd bond distances ranging from 2.76–3.13 Å. There are one shorter (2.94 Å) and one longer (2.95 Å) Ce–Ge bond lengths. In the sixteenth Ce site, Ce is bonded in a 5-coordinate geometry to four Pd and three Ge atoms. There are a spread of Ce–Pd bond distances ranging from 3.11–3.90 Å. There are a spread of Ce–Ge bond distances ranging from 3.08–3.18 Å. In the seventeenth Ce site, Ce is bonded in a 8-coordinate geometry to three Ce, four Pd, and one Ge atom. There are one shorter (2.77 Å) and one longer (3.05 Å) Ce–Ce bond lengths. There are a spread of Ce–Pd bond distances ranging from 3.10–3.40 Å. The Ce–Ge bond length is 3.02 Å. In the eighteenth Ce site, Ce is bonded in a 8-coordinate geometry to three Ce, four Pd, and one Ge atom. The Ce–Ce bond length is 3.03 Å. There are a spread of Ce–Pd bond distances ranging from 3.11–3.39 Å. The Ce–Ge bond length is 3.02 Å. In the nineteenth Ce site, Ce is bonded in a 6-coordinate geometry to six Pd and three Ge atoms. There are a spread of Ce–Pd bond distances ranging from 2.95–3.64 Å. There are a spread of Ce–Ge bond distances ranging from 3.13–3.21 Å. In the twentieth Ce site, Ce is bonded in a 5-coordinate geometry to four Pd and three Ge atoms. There are a spread of Ce–Pd bond distances ranging from 3.11–3.89 Å. There are a spread of Ce–Ge bond distances ranging from 3.08–3.19 Å. In the twenty-first Ce site, Ce is bonded in a 8-coordinate geometry to three Ce, four Pd, and one Ge atom. There are one shorter (2.77 Å) and one longer (3.04 Å) Ce–Ce bond lengths. There are a spread of Ce–Pd bond distances ranging from 3.10–3.40 Å. The Ce–Ge bond length is 3.02 Å. In the twenty-second Ce site, Ce is bonded in a 6-coordinate geometry to six Pd and three Ge atoms. There are a spread of Ce–Pd bond distances ranging from 2.95–3.64 Å. There are a spread of Ce–Ge bond distances ranging from 3.13–3.20 Å. In the twenty-third Ce site, Ce is bonded in a 3-coordinate geometry to one Ce, four Pd, and two Ge atoms. There are a spread of Ce–Pd bond distances ranging from 2.86–3.79 Å. There are one shorter (3.16 Å) and one longer (3.30 Å) Ce–Ge bond lengths. In the twenty-fourth Ce site, Ce is bonded in a 2-coordinate geometry to one Ce, five Pd, and one Ge atom. There are a spread of Ce–Pd bond distances ranging from 2.82–3.43 Å. The Ce–Ge bond length is 3.12 Å. In the twenty-fifth Ce site, Ce is bonded in a 3-coordinate geometry to one Ce, four Pd, and two Ge atoms. There are a spread of Ce–Pd bond distances ranging from 2.87–3.78 Å. There are one shorter (3.17 Å) and one longer (3.30 Å) Ce–Ge bond lengths. In the twenty-sixth Ce site, Ce is bonded in a 4-coordinate geometry to three Pd and two Ge atoms. There are a spread of Ce–Pd bond distances ranging from 2.75–3.13 Å. Both Ce–Ge bond lengths are 2.95 Å. In the twenty-seventh Ce site, Ce is bonded in a 2-coordinate geometry to one Ce, five Pd, and one Ge atom. There are a spread of Ce–Pd bond distances ranging from 2.82–3.44 Å. The Ce–Ge bond length is 3.13 Å. In the twenty-eighth Ce site, Ce is bonded in a 2-coordinate geometry to one Ce, five Pd, and one Ge atom. There are a spread of Ce–Pd bond distances ranging from 2.82–3.42 Å. The Ce–Ge bond length is 3.12 Å. There are sixteen inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to eight Ce and two Ge atoms. There are one shorter (2.64 Å) and one longer (2.88 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 5-coordinate geometry to seven Ce, one Pd, and two Ge atoms. The Pd–Pd bond length is 2.94 Å. There are one shorter (2.61 Å) and one longer (3.12 Å) Pd–Ge bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to eight Ce and two Ge atoms. There are one shorter (2.64 Å) and one longer (2.88 Å) Pd–Ge bond lengths. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and two Pd atoms. The Pd–Pd bond length is 2.92 Å. In the fifth Pd site, Pd is bonded in a 10-coordinate geometry to eight Ce and two Ge atoms. There are one shorter (2.64 Å) and one longer (2.88 Å) Pd–Ge bond lengths. In the sixth Pd site, Pd is bonded in a 4-coordinate geometry to nine Ce and one Pd atom. The Pd–Pd bond length is 2.92 Å. In the seventh Pd site, Pd is bonded in a 4-coordinate geometry to nine Ce and one Pd atom. The Pd–Pd bond length is 2.92 Å. In the eighth Pd site, Pd is bonded in a 10-coordinate geometry to nine Ce and one Pd atom. In the ninth Pd site, Pd is bonded in a 4-coordinate geometry to nine Ce and one Pd atom. The Pd–Pd bond length is 2.92 Å. In the tenth Pd site, Pd is bonded in a 10-coordinate geometry to eight Ce and two Ge atoms. There are one shorter (2.64 Å) and one longer (2.87 Å) Pd–Ge bond lengths. In the eleventh Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and three Pd atoms. There are one shorter (2.94 Å) and one longer (2.97 Å) Pd–Pd bond lengths. In the twelfth Pd site, Pd is bonded in a 5-coordinate geometry to seven Ce, one Pd, and two Ge atoms. There are one shorter (2.61 Å) and one longer (3.11 Å) Pd–Ge bond lengths. In the thirteenth Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and three Pd atoms. The Pd–Pd bond length is 2.94 Å. In the fourteenth Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and two Pd atoms. The Pd–Pd bond length is 2.94 Å. In the fifteenth Pd site, Pd is bonded in a 5-coordinate geometry to seven Ce, one Pd, and two Ge atoms. There are one shorter (2.62 Å) and one longer (3.12 Å) Pd–Ge bond lengths. In the sixteenth Pd site, Pd is bonded in a 5-coordinate geometry to seven Ce, one Pd, and two Ge atoms. There are one shorter (2.61 Å) and one longer (3.12 Å) Pd–Ge bond lengths. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to seven Ce, two Pd, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to seven Ce, two Pd, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Ce, two Pd, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Ce, two Pd, and one Ge atom. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to seven Ce, two Pd, and one Ge atom. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to six Ce, two Pd, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the seventh Ge site, Ge is bonded in a 10-coordinate geometry to seven Ce, two Pd, and one Ge atom. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to six Ce, two Pd, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3Te9Pd32 by Materials Project

Pd32Ga3Te9 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are sixteen inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to six Pd, one Ga, and two equivalent Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.84–3.35 Å. The Pd–Ga bond length is 2.63 Å. There are one shorter (2.71 Å) and one longer (2.76 Å) Pd–Te bond lengths. In the second Pd site, Pd is bonded in a 3-coordinate geometry to two Pd and three Te atoms. There are one shorter (2.90 Å) and one longer (2.94 Å) Pd–Pd bond lengths. There are a spread of Pd–Te bond distances ranging from 2.72–2.80 Å. In the third 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 2.87–3.21 Å. There are a spread of Pd–Te bond distances ranging from 2.73–3.33 Å. In the fourth 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 2.87–3.21 Å. There are a spread of Pd–Te bond distances ranging from 2.69–3.30 Å. In the fifth Pd site, Pd is bonded in a 1-coordinate geometry to six Pd, one Ga, and three equivalent Te atoms. All Pd–Pd bond lengths are 3.15 Å. The Pd–Ga bond length is 2.62 Å. All Pd–Te bond lengths are 2.80 Å. In the sixth Pd site, Pd is bonded in a 1-coordinate geometry to three equivalent Pd, one Ga, and three equivalent Te atoms. The Pd–Ga bond length is 2.62 Å. All Pd–Te bond lengths are 2.82 Å. In the seventh Pd site, Pd is bonded in a 1-coordinate geometry to nine Pd, one Ga, and three equivalent Te atoms. All Pd–Pd bond lengths are 3.07 Å. The Pd–Ga bond length is 2.66 Å. All Pd–Te bond lengths are 2.80 Å. In the eighth Pd site, Pd is bonded in a 1-coordinate geometry to three equivalent Pd, one Ga, and three equivalent Te atoms. The Pd–Ga bond length is 2.66 Å. All Pd–Te bond lengths are 2.79 Å. In the ninth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Te atoms. There are one shorter (2.76 Å) and three longer (2.89 Å) Pd–Pd bond lengths. There are one shorter (2.59 Å) and three longer (2.85 Å) Pd–Te bond lengths. In the tenth Pd site, Pd is bonded in a 1-coordinate geometry to seven Pd, one Ga, and three equivalent Te atoms. There are three shorter (2.83 Å) and one longer (2.85 Å) Pd–Pd bond lengths. The Pd–Ga bond length is 2.54 Å. All Pd–Te bond lengths are 2.84 Å. In the eleventh 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 twelfth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Te atoms. All Pd–Pd bond lengths are 2.89 Å. There are one shorter (2.64 Å) and three longer (2.82 Å) Pd–Te bond lengths. In the thirteenth Pd site, Pd is bonded in a 1-coordinate geometry to five Pd, one Ga, and three Te atoms. The Pd–Ga bond length is 2.54 Å. There are a spread of Pd–Te bond distances ranging from 2.73–2.91 Å. In the fourteenth Pd site, Pd is bonded in a 2-coordinate geometry to seven Pd, two Ga, and two Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.82–3.15 Å. There are one shorter (2.56 Å) and one longer (2.68 Å) Pd–Ga bond lengths. There are one shorter (2.85 Å) and one longer (2.88 Å) Pd–Te bond lengths. In the fifteenth Pd site, Pd is bonded in a 1-coordinate geometry to two Pd, one Ga, and three Te atoms. The Pd–Ga bond length is 2.56 Å. There are a spread of Pd–Te bond distances ranging from 2.70–2.94 Å. In the sixteenth Pd site, Pd is bonded in a 1-coordinate geometry to nine Pd, two Ga, and two Te atoms. There are one shorter (2.58 Å) and one longer (2.79 Å) Pd–Ga bond lengths. There are one shorter (2.69 Å) and one longer (2.88 Å) Pd–Te bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to ten Pd atoms. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight Pd atoms. In the third Ga site, Ga is bonded in a body-centered cubic geometry to eight Pd atoms. There are five 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 distorted q6 geometry to ten Pd atoms. In the third Te site, Te is bonded in a 10-coordinate geometry to eleven Pd atoms. In the fourth Te site, Te is bonded in a 12-coordinate geometry to eleven Pd atoms. In the fifth Te site, Te 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 R3 space group. The structure is three-dimensional. there are sixteen inequivalent Pd sites. In the first 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 2.87–3.22 Å. There are a spread of Pd–Sb bond distances ranging from 2.62–2.86 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to one Pd and four Sb atoms. The Pd–Pd bond length is 2.85 Å. There are a spread of Pd–Sb bond distances ranging from 2.63–2.90 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to two Pd and three Sb atoms. There are one shorter (2.87 Å) and one longer (2.91 Å) Pd–Pd bond lengths. There are a spread of Pd–Sb bond distances ranging from 2.72–2.82 Å. In the fourth 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 2.86–3.38 Å. There are a spread of Pd–Sb bond distances ranging from 2.64–2.95 Å. In the fifth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Sb atoms. The Pd–Pd bond length is 2.77 Å. There are one shorter (2.68 Å) and three longer (2.83 Å) Pd–Sb bond lengths. In the sixth Pd site, Pd is bonded in a 4-coordinate geometry to two Pd and four Sb atoms. There are one shorter (2.87 Å) and one longer (3.05 Å) Pd–Pd bond lengths. There are a spread of Pd–Sb bond distances ranging from 2.64–2.85 Å. In the seventh Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Sb atoms. There are one shorter (2.81 Å) and three longer (2.96 Å) Pd–Pd bond lengths. There are one shorter (2.73 Å) and three longer (2.82 Å) Pd–Sb bond lengths. In the eighth Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–2.98 Å. There are a spread of Pd–Sb bond distances ranging from 2.73–3.32 Å. In the ninth Pd site, Pd is bonded in a 3-coordinate geometry to six Pd and three Sb atoms. The Pd–Pd bond length is 3.13 Å. There are a spread of Pd–Sb bond distances ranging from 2.68–2.79 Å. In the tenth Pd site, Pd is bonded in a 3-coordinate geometry to two Pd and three Sb atoms. There are one shorter (2.90 Å) and one longer (2.91 Å) Pd–Pd bond lengths. There are a spread of Pd–Sb bond distances ranging from 2.69–2.81 Å. In the eleventh Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Sb atoms. There are one shorter (2.66 Å) and three longer (2.81 Å) Pd–Sb bond lengths. In the twelfth Pd site, Pd is bonded in a 4-coordinate geometry to three equivalent Pd and four Sb atoms. There are one shorter (2.68 Å) and three longer (2.78 Å) Pd–Sb bond lengths. In the thirteenth Pd site, Pd is bonded in a 4-coordinate geometry to three equivalent Pd and four Sb atoms. There are one shorter (2.66 Å) and three longer (2.83 Å) Pd–Sb bond lengths. In the fourteenth Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four Sb atoms. There are one shorter (2.74 Å) and three longer (2.81 Å) Pd–Sb bond lengths. In the fifteenth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Sb atoms. There are one shorter (2.65 Å) and three longer (2.82 Å) Pd–Sb bond lengths. In the sixteenth Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and four Sb atoms. All Pd–Sb bond lengths are 2.77 Å. There are eight inequivalent Sb sites. In the first Sb site, Sb is bonded in a distorted q6 geometry to ten Pd atoms. In the second Sb site, Sb is bonded in a body-centered cubic geometry to eight 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 12-coordinate geometry to eleven Pd atoms. In the fifth Sb site, Sb is bonded in a 10-coordinate geometry to ten Pd atoms. In the sixth Sb site, Sb is bonded in a distorted q6 geometry to ten Pd atoms. In the seventh Sb site, Sb is bonded in a distorted q6 geometry to ten Pd atoms. In the eighth Sb site, Sb is bonded in a distorted q6 geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3Pd8 by Materials Project

Pd8Bi3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are sixteen inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four Bi atoms. There are a spread of Pd–Pd bond distances ranging from 2.84–3.12 Å. There are a spread of Pd–Bi bond distances ranging from 2.82–3.21 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four Bi atoms. There are a spread of Pd–Pd bond distances ranging from 2.85–3.08 Å. There are a spread of Pd–Bi bond distances ranging from 2.82–3.21 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four Bi atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–3.17 Å. There are a spread of Pd–Bi bond distances ranging from 2.76–2.91 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to five Pd and four Bi atoms. There are one shorter (2.90 Å) and one longer (2.96 Å) Pd–Pd bond lengths. There are a spread of Pd–Bi bond distances ranging from 2.75–2.91 Å. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four Bi atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–3.10 Å. There are a spread of Pd–Bi bond distances ranging from 2.76–2.91 Å. In the sixth Pd site, Pd is bonded in a 4-coordinate geometry to five Pd and four Bi atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–3.14 Å. There are a spread of Pd–Bi bond distances ranging from 2.75–2.90 Å. In the seventh Pd site, Pd is bonded in a 12-coordinate geometry to seven Pd and five Bi atoms. There are one shorter (2.86 Å) and one longer (2.87 Å) Pd–Pd bond lengths. There are a spread of Pd–Bi bond distances ranging from 2.88–3.31 Å. In the eighth Pd site, Pd is bonded in a 3-coordinate geometry to eight Pd and five Bi atoms. There are two shorter (2.89 Å) and one longer (3.41 Å) Pd–Pd bond lengths. There are a spread of Pd–Bi bond distances ranging from 2.86–3.40 Å. In the ninth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Bi atoms. The Pd–Pd bond length is 2.91 Å. There are one shorter (2.81 Å) and three longer (2.91 Å) Pd–Bi bond lengths. In the tenth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Bi atoms. There are one shorter (2.75 Å) and three longer (2.91 Å) Pd–Bi bond lengths. In the eleventh Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four Bi atoms. There are three shorter (2.87 Å) and one longer (2.89 Å) Pd–Bi bond lengths. In the twelfth Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and four Bi atoms. There are three shorter (2.84 Å) and one longer (2.86 Å) Pd–Bi bond lengths. In the thirteenth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Bi atoms. The Pd–Pd bond length is 2.93 Å. There are one shorter (2.83 Å) and three longer (2.90 Å) Pd–Bi bond lengths. In the fourteenth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Bi atoms. There are one shorter (2.75 Å) and three longer (2.93 Å) Pd–Bi bond lengths. In the fifteenth Pd site, Pd is bonded in a 4-coordinate geometry to three equivalent Pd and four Bi atoms. There are three shorter (2.85 Å) and one longer (2.86 Å) Pd–Bi bond lengths. In the sixteenth Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and four Bi atoms. There are one shorter (2.82 Å) and three longer (2.85 Å) Pd–Bi bond lengths. There are eight inequivalent Bi sites. In the first Bi site, Bi is bonded to twelve Pd atoms to form distorted face-sharing BiPd12 cuboctahedra. In the second Bi site, Bi is bonded to twelve Pd atoms to form distorted face-sharing BiPd12 cuboctahedra. In the third Bi site, Bi is bonded in a 10-coordinate geometry to ten Pd atoms. In the fourth Bi site, Bi is bonded in a distorted q6 geometry to ten Pd atoms. In the fifth Bi site, Bi is bonded in a distorted body-centered cubic geometry to eleven Pd atoms. In the sixth Bi site, Bi is bonded in a 10-coordinate geometry to ten Pd atoms. In the seventh Bi site, Bi is bonded in a 10-coordinate geometry to ten Pd atoms. In the eighth Bi site, Bi is bonded in a distorted body-centered cubic geometry to eleven Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Sb5Pd6 by Materials Project

Ce3Pd6Sb5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to eight Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.23–3.67 Å. There are four shorter (3.29 Å) and two longer (3.32 Å) Ce–Sb bond lengths. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eight Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.24–3.66 Å. There are a spread of Ce–Sb bond distances ranging from 3.28–3.32 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to eight Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.23–3.66 Å. There are a spread of Ce–Sb bond distances ranging from 3.28–3.32 Å. In the fourth Ce site, Ce is bonded in a 8-coordinate geometry to ten Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.37–3.64 Å. There are two shorter (3.28 Å) and four longer (3.33 Å) Ce–Sb bond lengths. In the fifth Ce site, Ce is bonded in a 8-coordinate geometry to ten Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.37–3.64 Å. There are two shorter (3.27 Å) and four longer (3.33 Å) Ce–Sb bond lengths. In the sixth Ce site, Ce is bonded in a 12-coordinate geometry to eight Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.23–3.66 Å. There are a spread of Ce–Sb bond distances ranging from 3.28–3.32 Å. There are twelve inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, two equivalent Pd, and four Sb atoms. Both Pd–Pd bond lengths are 3.06 Å. There are a spread of Pd–Sb bond distances ranging from 2.69–2.73 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, two equivalent Pd, and four Sb atoms. Both Pd–Pd bond lengths are 3.05 Å. There are a spread of Pd–Sb bond distances ranging from 2.69–2.74 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to five Ce, one Pd, and four Sb atoms. The Pd–Pd bond length is 2.79 Å. There are a spread of Pd–Sb bond distances ranging from 2.60–2.73 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to four Ce, two Pd, and four Sb atoms. The Pd–Pd bond length is 2.79 Å. All Pd–Sb bond lengths are 2.82 Å. In the fifth Pd site, Pd is bonded in a 10-coordinate geometry to four Ce, two Pd, and four Sb atoms. Both Pd–Pd bond lengths are 2.79 Å. All Pd–Sb bond lengths are 2.82 Å. In the sixth Pd site, Pd is bonded in a 10-coordinate geometry to five Ce, one Pd, and four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.60–2.73 Å. In the seventh Pd site, Pd is bonded in a 10-coordinate geometry to five Ce, one Pd, and four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.60–2.74 Å. In the eighth Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, four Pd, and four Sb atoms. Both Pd–Pd bond lengths are 3.05 Å. There are two shorter (2.69 Å) and two longer (2.80 Å) Pd–Sb bond lengths. In the ninth Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, two equivalent Pd, and four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.69–2.73 Å. In the tenth Pd site, Pd is bonded in a 10-coordinate geometry to five Ce, one Pd, and four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.60–2.73 Å. In the eleventh Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, four Pd, and four Sb atoms. Both Pd–Pd bond lengths are 3.05 Å. There are a spread of Pd–Sb bond distances ranging from 2.69–2.80 Å. In the twelfth Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, two equivalent Pd, and four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.69–2.74 Å. There are ten inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to three Ce and five Pd atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to four Ce and five Pd atoms. In the third Sb site, Sb is bonded in a 8-coordinate geometry to four Ce and four Pd atoms. In the fourth Sb site, Sb is bonded in a 8-coordinate geometry to three Ce and five Pd atoms. In the fifth Sb site, Sb is bonded in a 8-coordinate geometry to four Ce and four Pd atoms. In the sixth Sb site, Sb is bonded in a 8-coordinate geometry to three Ce and five Pd atoms. In the seventh Sb site, Sb is bonded in a 8-coordinate geometry to three Ce and five Pd atoms. In the eighth Sb site, Sb is bonded in a 9-coordinate geometry to four Ce and five Pd atoms. In the ninth Sb site, Sb is bonded in a 9-coordinate geometry to four Ce and five Pd atoms. In the tenth Sb site, Sb is bonded in a 9-coordinate geometry to four Ce and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(Si3Pd10)2 by Materials Project

Ce3Pd20Si6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to six Pd and one Si atom. There are a spread of Ce–Pd bond distances ranging from 2.62–3.18 Å. The Ce–Si bond length is 3.40 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to ten Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.81–3.10 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to six Pd and one Si atom. There are a spread of Ce–Pd bond distances ranging from 2.63–3.17 Å. The Ce–Si bond length is 3.42 Å. There are twenty inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.42 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.53 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to one Ce and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.44–2.74 Å. In the fourth Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.35 Å. In the fifth Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.53 Å. In the sixth Pd site, Pd is bonded in a 3-coordinate geometry to one Ce and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.44–2.72 Å. In the seventh Pd site, Pd is bonded in a distorted L-shaped geometry to two Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Pd–Si bond lengths. In the eighth Pd site, Pd is bonded in a distorted L-shaped geometry to two Si atoms. Both Pd–Si bond lengths are 2.43 Å. In the ninth Pd site, Pd is bonded in a 3-coordinate geometry to one Ce and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.37–2.48 Å. In the tenth Pd site, Pd is bonded in a 4-coordinate geometry to two Ce and two Si atoms. There are one shorter (2.49 Å) and one longer (2.57 Å) Pd–Si bond lengths. In the eleventh Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.42 Å. In the twelfth Pd site, Pd is bonded in a 3-coordinate geometry to one Ce and two Si atoms. There are one shorter (2.35 Å) and one longer (2.48 Å) Pd–Si bond lengths. In the thirteenth Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.36 Å. In the fourteenth Pd site, Pd is bonded in a 1-coordinate geometry to two equivalent Ce and one Si atom. The Pd–Si bond length is 2.39 Å. In the fifteenth Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.35 Å. In the sixteenth Pd site, Pd is bonded in a 4-coordinate geometry to two Ce and two Si atoms. There are one shorter (2.50 Å) and one longer (2.57 Å) Pd–Si bond lengths. In the seventeenth Pd site, Pd is bonded in a 1-coordinate geometry to two equivalent Ce and one Si atom. The Pd–Si bond length is 2.39 Å. In the eighteenth Pd site, Pd is bonded in a 4-coordinate geometry to one Ce and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.37–2.48 Å. In the nineteenth Pd site, Pd is bonded in a 3-coordinate geometry to one Ce and two Si atoms. There are one shorter (2.35 Å) and one longer (2.47 Å) Pd–Si bond lengths. In the twentieth Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.36 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to six Pd atoms. In the second Si site, Si is bonded in a 7-coordinate geometry to six Pd and one Si atom. The Si–Si bond length is 2.45 Å. In the third Si site, Si is bonded in a 5-coordinate geometry to one Ce, five Pd, and one Si atom. In the fourth Si site, Si is bonded in a 5-coordinate geometry to one Ce, five Pd, and one Si atom. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to six Pd and one Si atom. In the sixth Si site, Si is bonded in a 6-coordinate geometry to six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd7O8 by Materials Project

Pd7O8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are nineteen inequivalent Pd+2.29+ sites. In the first Pd+2.29+ site, Pd+2.29+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pd–O bond distances ranging from 2.11–2.72 Å. In the second Pd+2.29+ site, Pd+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.07 Å) Pd–O bond lengths. In the third Pd+2.29+ site, Pd+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.07 Å) Pd–O bond lengths. In the fourth Pd+2.29+ site, Pd+2.29+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.08 Å) Pd–O bond lengths. In the fifth Pd+2.29+ site, Pd+2.29+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 2.00–2.10 Å. In the sixth Pd+2.29+ site, Pd+2.29+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 2.01–2.08 Å. In the seventh Pd+2.29+ site, Pd+2.29+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.09 Å) Pd–O bond lengths. In the eighth Pd+2.29+ site, Pd+2.29+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pd–O bond distances ranging from 2.13–2.64 Å. In the ninth Pd+2.29+ site, Pd+2.29+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pd–O bond distances ranging from 2.12–2.59 Å. In the tenth Pd+2.29+ site, Pd+2.29+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.07 Å) Pd–O bond lengths. In the eleventh Pd+2.29+ site, Pd+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Pd–O bond lengths. In the twelfth Pd+2.29+ site, Pd+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.12 Å) Pd–O bond lengths. In the thirteenth Pd+2.29+ site, Pd+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.07 Å) Pd–O bond lengths. In the fourteenth Pd+2.29+ site, Pd+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.08 Å) Pd–O bond lengths. In the fifteenth Pd+2.29+ site, Pd+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.08 Å) Pd–O bond lengths. In the sixteenth Pd+2.29+ site, Pd+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.07 Å) Pd–O bond lengths. In the seventeenth Pd+2.29+ site, Pd+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.12 Å) Pd–O bond lengths. In the eighteenth Pd+2.29+ site, Pd+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.07 Å) Pd–O bond lengths. In the nineteenth Pd+2.29+ site, Pd+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.04 Å) Pd–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pd+2.29+ atoms to form OPd4 trigonal pyramids that share corners with two equivalent OPd5 trigonal bipyramids, corners with four OPd4 trigonal pyramids, an edgeedge with one OPd5 trigonal bipyramid, and an edgeedge with one OPd4 trigonal pyramid. In the second O2- site, O2- is bonded to four Pd+2.29+ atoms to form OPd4 trigonal pyramids that share a cornercorner with one OPd5 trigonal bipyramid, corners with four OPd4 trigonal pyramids, an edgeedge with one OPd5 trigonal bipyramid, and an edgeedge with one OPd4 trigonal pyramid. In the third O2- site, O2- is bonded to four Pd+2.29+ atoms to form a mixture of edge and corner-sharing OPd4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Pd+2.29+ atoms to form a mixture of edge and corner-sharing OPd4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Pd+2.29+ atoms to form OPd4 trigonal pyramids that share corners with two equivalent OPd5 trigonal bipyramids, corners with four OPd4 trigonal pyramids, an edgeedge with one OPd5 trigonal bipyramid, and an edgeedge with one OPd4 trigonal pyramid. In the sixth O2- site, O2- is bonded to four Pd+2.29+ atoms to form OPd4 trigonal pyramids that share a cornercorner with one OPd5 trigonal bipyramid, corners with four OPd4 trigonal pyramids, an edgeedge with one OPd5 trigonal bipyramid, and an edgeedge with one OPd4 trigonal pyramid. In the seventh O2- site, O2- is bonded to five Pd+2.29+ atoms to form distorted OPd5 trigonal bipyramids that share corners with six OPd4 trigonal pyramids, edges with two equivalent OPd5 trigonal bipyramids, and edges with four OPd4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to four Pd+2.29+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Pd+2.29+ atoms. In the tenth O2- site, O2- is bonded to four Pd+2.29+ atoms to form a mixture of distorted edge and corner-sharing OPd4 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to four Pd+2.29+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to four Pd+2.29+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSnPd2 by Materials Project

Pd2CuSn crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Pd, four Cu, and four Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with two equivalent CuSn4Pd8 cuboctahedra, corners with ten PdCu4Sn4Pd4 cuboctahedra, edges with four equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, edges with twelve PdCu3Sn4Pd5 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four SnCu3Pd9 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.82 Å. There are two shorter (2.78 Å) and two longer (2.79 Å) Pd–Cu bond lengths. There are two shorter (2.85 Å) and two longer (2.87 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded to four equivalent Pd, four Cu, and four Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with six PdCu4Sn4Pd4 cuboctahedra, corners with six equivalent CuSn4Pd8 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, edges with sixteen PdCu3Sn4Pd5 cuboctahedra, faces with four SnCu3Pd9 cuboctahedra, faces with six CuSn4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.84 Å. There are two shorter (2.73 Å) and two longer (2.79 Å) Pd–Cu bond lengths. There are two shorter (2.86 Å) and two longer (2.88 Å) Pd–Sn bond lengths. In the third Pd site, Pd is bonded to five Pd, three Cu, and four Sn atoms to form distorted PdCu3Sn4Pd5 cuboctahedra that share corners with three equivalent CuCu2Sn4Pd6 cuboctahedra, corners with nine PdCu4Sn4Pd4 cuboctahedra, edges with eight PdCu4Sn4Pd4 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four SnCu3Pd9 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. There are one shorter (2.93 Å) and two longer (2.95 Å) Pd–Pd bond lengths. There are a spread of Pd–Cu bond distances ranging from 2.79–2.90 Å. There are two shorter (2.75 Å) and two longer (2.78 Å) Pd–Sn bond lengths. In the fourth Pd site, Pd is bonded to four Pd, four equivalent Cu, and four Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with four CuSn4Pd8 cuboctahedra, corners with eight PdCu3Sn4Pd5 cuboctahedra, edges with four equivalent CuSn4Pd8 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four SnCu4Pd8 cuboctahedra, faces with five CuSn4Pd8 cuboctahedra, and faces with nine PdCu4Sn4Pd4 cuboctahedra. There are two shorter (2.81 Å) and two longer (2.86 Å) Pd–Pd bond lengths. All Pd–Cu bond lengths are 2.77 Å. There are two shorter (2.83 Å) and two longer (2.87 Å) Pd–Sn bond lengths. In the fifth Pd site, Pd is bonded to four Pd, four Cu, and four Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share a cornercorner with one CuCu2Sn4Pd6 cuboctahedra, corners with eleven PdCu4Sn4Pd4 cuboctahedra, edges with six CuSn4Pd8 cuboctahedra, edges with eight SnCu4Pd8 cuboctahedra, edges with ten PdCu4Sn4Pd4 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four SnCu3Pd9 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. The Pd–Pd bond length is 2.88 Å. There are a spread of Pd–Cu bond distances ranging from 2.81–2.85 Å. There are two shorter (2.76 Å) and two longer (2.80 Å) Pd–Sn bond lengths. In the sixth Pd site, Pd is bonded to four Pd, four equivalent Cu, and four Sn atoms to form PdCu4Sn4Pd4 cuboctahedra that share corners with two equivalent CuCu2Sn4Pd6 cuboctahedra, corners with ten PdCu4Sn4Pd4 cuboctahedra, edges with four equivalent CuSn4Pd8 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four SnCu4Pd8 cuboctahedra, faces with five CuCu2Sn4Pd6 cuboctahedra, and faces with nine PdCu4Sn4Pd4 cuboctahedra. Both Pd–Pd bond lengths are 2.80 Å. All Pd–Cu bond lengths are 2.86 Å. There are two shorter (2.76 Å) and two longer (2.80 Å) Pd–Sn bond lengths. In the seventh Pd site, Pd is bonded to five Pd, three Cu, and four Sn atoms to form distorted PdCu3Sn4Pd5 cuboctahedra that share corners with five PdCu4Sn4Pd4 cuboctahedra, corners with seven CuSn4Pd8 cuboctahedra, edges with four CuCu2Sn4Pd6 cuboctahedra, edges with eight SnCu4Pd8 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four SnCu3Pd9 cuboctahedra, faces with five CuSn4Pd8 cuboctahedra, and faces with nine PdCu3Sn4Pd5 cuboctahedra. Both Pd–Pd bond lengths are 2.89 Å. There are two shorter (2.76 Å) and one longer (2.83 Å) Pd–Cu bond lengths. There are two shorter (2.82 Å) and two longer (2.84 Å) Pd–Sn bond lengths. In the eighth Pd site, Pd is bonded to four Pd, four Cu, and four Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with three equivalent CuSn4Pd8 cuboctahedra, corners with nine PdCu4Sn4Pd4 cuboctahedra, edges with eight PdCu3Sn4Pd5 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, faces with four SnCu3Pd9 cuboctahedra, faces with five CuCu2Sn4Pd6 cuboctahedra, and faces with nine PdCu4Sn4Pd4 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.79 Å) Pd–Cu bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.68–2.94 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Pd and four equivalent Sn atoms to form CuSn4Pd8 cuboctahedra that share corners with four equivalent CuSn4Pd8 cuboctahedra, corners with eight PdCu3Sn4Pd5 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu3Pd9 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. All Cu–Sn bond lengths are 2.85 Å. In the second Cu site, Cu is bonded to eight Pd and four equivalent Sn atoms to form CuSn4Pd8 cuboctahedra that share corners with four equivalent PdCu3Sn4Pd5 cuboctahedra, corners with eight CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu3Pd9 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six CuSn4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. All Cu–Sn bond lengths are 2.87 Å. In the third Cu site, Cu is bonded to eight Pd and four equivalent Sn atoms to form CuSn4Pd8 cuboctahedra that share corners with six PdCu4Sn4Pd4 cuboctahedra, corners with six CuSn4Pd8 cuboctahedra, edges with four equivalent CuSn4Pd8 cuboctahedra, edges with eight SnCu4Pd8 cuboctahedra, edges with twelve PdCu3Sn4Pd5 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu3Pd9 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. All Cu–Sn bond lengths are 2.90 Å. In the fourth Cu site, Cu is bonded to six Pd, two equivalent Cu, and four Sn atoms to form distorted CuCu2Sn4Pd6 cuboctahedra that share corners with six equivalent PdCu3Sn4Pd5 cuboctahedra, corners with six CuSn4Pd8 cuboctahedra, edges with four equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four SnCu8Pd4 cuboctahedra, faces with six CuSn4Pd8 cuboctahedra, and faces with eight PdCu3Sn4Pd5 cuboctahedra. Both Cu–Cu bond lengths are 2.78 Å. There are two shorter (2.80 Å) and two longer (2.89 Å) Cu–Sn bond lengths. In the fifth Cu site, Cu is bonded to six Pd, two equivalent Cu, and four Sn atoms to form CuCu2Sn4Pd6 cuboctahedra that share corners with two equivalent CuCu2Sn4Pd6 cuboctahedra, corners with ten PdCu4Sn4Pd4 cuboctahedra, edges with eight PdCu3Sn4Pd5 cuboctahedra, edges with eight CuCu2Sn4Pd6 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, faces with four SnCu8Pd4 cuboctahedra, faces with five CuCu2Sn4Pd6 cuboctahedra, and faces with nine PdCu3Sn4Pd5 cuboctahedra. There are two shorter (2.76 Å) and two longer (2.77 Å) Cu–Sn bond lengths. In the sixth Cu site, Cu is bonded to eight Pd and four Sn atoms to form CuSn4Pd8 cuboctahedra that share corners with five equivalent CuSn4Pd8 cuboctahedra, corners with seven PdCu4Sn4Pd4 cuboctahedra, edges with six CuSn4Pd8 cuboctahedra, edges with eight SnCu4Pd8 cuboctahedra, edges with ten PdCu3Sn4Pd5 cuboctahedra, faces with four equivalent CuSn4Pd8 cuboctahedra, faces with four SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. There are a spread of Cu–Sn bond distances ranging from 2.80–2.86 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Pd and four equivalent Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with eight equivalent CuSn4Pd8 cuboctahedra, edges with sixteen PdCu3Sn4Pd5 cuboctahedra, faces with four equivalent CuSn4Pd8 cuboctahedra, faces with six SnCu4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. In the second Sn site, Sn is bonded to nine Pd and three Cu atoms to form SnCu3Pd9 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with ten CuSn4Pd8 cuboctahedra, edges with fourteen PdCu4Sn4Pd4 cuboctahedra, faces with three CuSn4Pd8 cuboctahedra, faces with six SnCu3Pd9 cuboctahedra, and faces with nine PdCu4Sn4Pd4 cuboctahedra. In the third Sn site, Sn is bonded to eight Pd and four Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with six SnCu4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. In the fourth Sn site, Sn is bonded to four equivalent Pd and eight Cu atoms to form SnCu8Pd4 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with twenty-four PdCu3Sn4Pd5 cuboctahedra, faces with four equivalent PdCu4Sn4Pd4 cuboctahedra, faces with six SnCu8Pd4 cuboctahedra, and faces with eight CuCu2Sn4Pd6 cuboctahedra. In the fifth Sn site, Sn is bonded to eight Pd and four Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve SnCu8Pd4 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with six SnCu3Pd9 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. In the sixth Sn site, Sn is bonded to eight Pd and four Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with eight CuCu2Sn4Pd6 cuboctahedra, edges with sixteen PdCu3Sn4Pd5 cuboctahedra, faces with four CuCu2Sn4Pd6 cuboctahedra, faces with six SnCu4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Pd9Pb by Materials Project

Pd9Tl2Pb is Uranium Silicide-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are ten inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd, two equivalent Tl, and two equivalent Pb atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl4Pd4 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, and faces with fourteen PdTl2Pd8Pb2 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.88–2.93 Å. Both Pd–Tl bond lengths are 2.89 Å. Both Pd–Pb bond lengths are 2.85 Å. In the second Pd site, Pd is bonded to eight Pd, two equivalent Tl, and two equivalent Pb atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl4Pd4 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, and faces with fourteen PdTl2Pd8Pb2 cuboctahedra. There are two shorter (2.88 Å) and two longer (2.90 Å) Pd–Pd bond lengths. Both Pd–Tl bond lengths are 2.89 Å. Both Pd–Pb bond lengths are 2.85 Å. In the third Pd site, Pd is bonded to four Pd and four Tl atoms to form distorted PdTl4Pd4 cuboctahedra that share corners with eight TlPd12 cuboctahedra, corners with sixteen PdTl4Pd8 cuboctahedra, edges with four TlPd12 cuboctahedra, edges with sixteen PdTl4Pd4 cuboctahedra, and faces with six PdTl2Pd8Pb2 cuboctahedra. All Pd–Pd bond lengths are 2.88 Å. There are two shorter (2.84 Å) and two longer (2.87 Å) Pd–Tl bond lengths. In the fourth Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twenty PdTl4Pd8 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with twelve PdTl2Pd8Pb2 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with ten PdTl4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.88 Å. All Pd–Tl bond lengths are 2.93 Å. In the fifth Pd site, Pd is bonded to eight Pd, two equivalent Tl, and two equivalent Pb atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl2Pd8Pb2 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, and faces with fourteen PdTl2Pd8Pb2 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.84–2.93 Å. Both Pd–Tl bond lengths are 2.88 Å. Both Pd–Pb bond lengths are 2.90 Å. In the sixth Pd site, Pd is bonded to eight Pd and four equivalent Pb atoms to form PdPd8Pb4 cuboctahedra that share corners with four equivalent TlPd12 cuboctahedra, corners with eight PdTl4Pd8 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with twenty PdTl2Pd8Pb2 cuboctahedra, a faceface with one TlPd12 cuboctahedra, faces with four equivalent PbPd12 cuboctahedra, and faces with thirteen PdTl2Pd8Pb2 cuboctahedra. All Pd–Pb bond lengths are 2.93 Å. In the seventh Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form PdTl4Pd8 cuboctahedra that share corners with four equivalent PbPd12 cuboctahedra, corners with sixteen PdTl4Pd8 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with sixteen PdTl2Pd8Pb2 cuboctahedra, a faceface with one PbPd12 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with nine PdTl4Pd8 cuboctahedra. All Pd–Tl bond lengths are 2.93 Å. In the eighth Pd site, Pd is bonded to eight Pd, two equivalent Tl, and two equivalent Pb atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl4Pd4 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, and faces with fourteen PdTl4Pd4 cuboctahedra. There are two shorter (2.90 Å) and four longer (2.93 Å) Pd–Pd bond lengths. Both Pd–Tl bond lengths are 2.89 Å. Both Pd–Pb bond lengths are 2.85 Å. In the ninth Pd site, Pd is bonded to eight Pd, two equivalent Tl, and two equivalent Pb atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl4Pd4 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, and faces with fourteen PdTl4Pd4 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.84–2.93 Å. Both Pd–Tl bond lengths are 2.88 Å. Both Pd–Pb bond lengths are 2.90 Å. In the tenth Pd site, Pd is bonded to eight Pd, two equivalent Tl, and two equivalent Pb atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl4Pd4 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, and faces with fourteen PdTl4Pd4 cuboctahedra. There are two shorter (2.84 Å) and two longer (2.85 Å) Pd–Pd bond lengths. Both Pd–Tl bond lengths are 2.88 Å. Both Pd–Pb bond lengths are 2.90 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to twelve Pd atoms to form TlPd12 cuboctahedra that share corners with eight TlPd12 cuboctahedra, corners with twelve PdPd8Pb4 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with five TlPd12 cuboctahedra, and faces with nine PdTl2Pd8Pb2 cuboctahedra. In the second Tl site, Tl is bonded to twelve Pd atoms to form TlPd12 cuboctahedra that share corners with four equivalent PbPd12 cuboctahedra, corners with eight equivalent PdTl4Pd4 cuboctahedra, corners with eight TlPd12 cuboctahedra, edges with twenty PdPd8Pb4 cuboctahedra, a faceface with one PbPd12 cuboctahedra, faces with five TlPd12 cuboctahedra, and faces with eight PdTl4Pd8 cuboctahedra. Pb is bonded to twelve Pd atoms to form PbPd12 cuboctahedra that share corners with four equivalent PdTl4Pd8 cuboctahedra, corners with four equivalent TlPd12 cuboctahedra, corners with four equivalent PbPd12 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with twenty PdTl2Pd8Pb2 cuboctahedra, a faceface with one TlPd12 cuboctahedra, faces with four equivalent PbPd12 cuboctahedra, and faces with thirteen PdTl2Pd8Pb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce6In5Pd12 by Materials Project

Ce6Pd12In5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to eight Pd and three In atoms. There are a spread of Ce–Pd bond distances ranging from 2.93–3.27 Å. There are two shorter (3.45 Å) and one longer (3.60 Å) Ce–In bond lengths. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight Pd and three In atoms. There are a spread of Ce–Pd bond distances ranging from 2.93–3.27 Å. There are two shorter (3.45 Å) and one longer (3.60 Å) Ce–In bond lengths. In the third Ce site, Ce is bonded in a 8-coordinate geometry to eight Pd and three In atoms. There are a spread of Ce–Pd bond distances ranging from 2.93–3.27 Å. There are two shorter (3.45 Å) and one longer (3.60 Å) Ce–In bond lengths. In the fourth Ce site, Ce is bonded in a 8-coordinate geometry to eight Pd and three In atoms. There are a spread of Ce–Pd bond distances ranging from 2.93–3.27 Å. There are two shorter (3.45 Å) and one longer (3.60 Å) Ce–In bond lengths. There are nine inequivalent Pd sites. In the first Pd site, Pd is bonded in a 7-coordinate geometry to four Ce, two Pd, and three In atoms. Both Pd–Pd bond lengths are 3.01 Å. There are two shorter (2.83 Å) and one longer (2.92 Å) Pd–In bond lengths. In the second Pd site, Pd is bonded in a 11-coordinate geometry to three Ce, four Pd, and four In atoms. There are one shorter (2.72 Å) and two longer (3.01 Å) Pd–Pd bond lengths. There are one shorter (2.72 Å) and three longer (2.96 Å) Pd–In bond lengths. In the third Pd site, Pd is bonded in a distorted octahedral geometry to six Ce atoms. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and three In atoms. All Pd–In bond lengths are 3.05 Å. In the fifth Pd site, Pd is bonded in a 7-coordinate geometry to four equivalent Ce, two Pd, and three In atoms. Both Pd–Pd bond lengths are 3.01 Å. There are two shorter (2.83 Å) and one longer (2.92 Å) Pd–In bond lengths. In the sixth Pd site, Pd is bonded in a 11-coordinate geometry to three equivalent Ce, four Pd, and four In atoms. There are one shorter (2.72 Å) and three longer (2.96 Å) Pd–In bond lengths. In the seventh Pd site, Pd is bonded in a 7-coordinate geometry to four Ce, two Pd, and three In atoms. The Pd–Pd bond length is 3.01 Å. There are two shorter (2.83 Å) and one longer (2.92 Å) Pd–In bond lengths. In the eighth Pd site, Pd is bonded in a 11-coordinate geometry to three equivalent Ce, four Pd, and four In atoms. The Pd–Pd bond length is 2.72 Å. There are one shorter (2.72 Å) and three longer (2.96 Å) Pd–In bond lengths. In the ninth Pd site, Pd is bonded in a 11-coordinate geometry to three Ce, four Pd, and four In atoms. There are one shorter (2.72 Å) and three longer (2.96 Å) Pd–In bond lengths. There are seven inequivalent In sites. In the first In site, In is bonded in a 7-coordinate geometry to six Ce and seven Pd atoms. There are three shorter (3.45 Å) and one longer (3.60 Å) In–Ce bond lengths. There are a spread of In–Pd bond distances ranging from 2.92–3.05 Å. In the second In site, In is bonded in a 7-coordinate geometry to six Ce and seven Pd atoms. There are one shorter (3.45 Å) and one longer (3.60 Å) In–Ce bond lengths. There are two shorter (2.92 Å) and three longer (2.96 Å) In–Pd bond lengths. In the third In site, In is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In the fourth In site, In is bonded in a 7-coordinate geometry to six Ce and seven Pd atoms. Both In–Pd bond lengths are 2.92 Å. In the fifth In site, In is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In the sixth In site, In is bonded in a 7-coordinate geometry to six Ce and seven Pd atoms. In the seventh In site, In is bonded in a distorted body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
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↗