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DOE OSTI2020

Materials Data on Cd43Pd8 by Materials Project

Pd8Cd43 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted q6 geometry to twelve Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.90–3.10 Å. In the second Pd site, Pd is bonded in a 11-coordinate geometry to eleven Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.88–3.12 Å. In the third Pd site, Pd is bonded in a distorted q6 geometry to twelve Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.87–3.10 Å. In the fourth Pd site, Pd is bonded in a distorted q6 geometry to twelve Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.89–3.14 Å. There are thirteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 3-coordinate geometry to three equivalent Pd and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.97–3.04 Å. In the second Cd site, Cd is bonded in a 3-coordinate geometry to three Pd and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.97–3.04 Å. In the third Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Pd and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.87–3.53 Å. In the fourth Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Pd and eleven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.89–3.57 Å. In the fifth Cd site, Cd is bonded in a 2-coordinate geometry to two Pd and eleven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.95–3.37 Å. In the sixth Cd site, Cd is bonded in a 2-coordinate geometry to two Pd and eleven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.00–3.39 Å. In the seventh Cd site, Cd is bonded in a 11-coordinate geometry to three Pd and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.92–3.04 Å. In the eighth Cd site, Cd is bonded in a distorted bent 150 degrees geometry to two Pd and four Cd atoms. In the ninth Cd site, Cd is bonded in a distorted bent 150 degrees geometry to two Pd and five Cd atoms. In the tenth Cd site, Cd is bonded in a distorted bent 150 degrees geometry to two Pd and five Cd atoms. In the eleventh Cd site, Cd is bonded in a 2-coordinate geometry to two Pd and five Cd atoms. In the twelfth Cd site, Cd is bonded in a 2-coordinate geometry to two Pd and five Cd atoms. In the thirteenth Cd site, Cd is bonded in a 2-coordinate geometry to two Pd and five Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn10Pd3 by Materials Project

Pd3Zn10 is gamma-brass-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 11-coordinate geometry to eleven Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.60–2.94 Å. In the second Pd site, Pd is bonded in a distorted q6 geometry to twelve Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.64–2.83 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to ten Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.59–2.78 Å. In the fourth Pd site, Pd is bonded in a 11-coordinate geometry to eleven Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.60–2.81 Å. There are thirteen inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to five Pd and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.87 Å. In the second Zn site, Zn is bonded in a 3-coordinate geometry to three Pd and two Zn atoms. The Zn–Zn bond length is 2.64 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to four Pd and four Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.68–2.74 Å. In the fourth Zn site, Zn is bonded in a 2-coordinate geometry to four Pd and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–3.10 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to four Pd and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.93 Å. In the sixth Zn site, Zn is bonded in a 2-coordinate geometry to two Pd and four Zn atoms. There are one shorter (2.69 Å) and one longer (2.80 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 11-coordinate geometry to three Pd and four Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.81–2.93 Å. In the eighth Zn site, Zn is bonded in a 2-coordinate geometry to three Pd and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.97 Å. In the ninth Zn site, Zn is bonded in a 11-coordinate geometry to four Pd and three Zn atoms. The Zn–Zn bond length is 2.97 Å. In the tenth Zn site, Zn is bonded in a 3-coordinate geometry to three Pd and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.93 Å. In the eleventh Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Pd and eleven Zn atoms. The Zn–Zn bond length is 2.57 Å. In the twelfth Zn site, Zn is bonded in a 3-coordinate geometry to three Pd and four Zn atoms. In the thirteenth Zn site, Zn is bonded in a 2-coordinate geometry to two Pd and eleven Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4(PPd)5 by Materials Project

Sr4(PdP)5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to five Pd and seven P atoms to form a mixture of edge and face-sharing SrP7Pd5 cuboctahedra. There are a spread of Sr–Pd bond distances ranging from 3.19–3.26 Å. There are a spread of Sr–P bond distances ranging from 3.23–3.27 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to eight Pd and six P atoms. There are a spread of Sr–Pd bond distances ranging from 3.27–3.31 Å. There are a spread of Sr–P bond distances ranging from 3.24–3.28 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Sr and three P atoms. There are two shorter (2.42 Å) and one longer (2.45 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded to four equivalent Sr and four P atoms to form a mixture of distorted edge and face-sharing PdSr4P4 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.57 Å) Pd–P bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Sr and three P atoms. There are two shorter (2.41 Å) and one longer (2.42 Å) Pd–P bond lengths. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six Sr and three P atoms. There are one shorter (2.40 Å) and two longer (2.41 Å) Pd–P bond lengths. In the fifth Pd site, Pd is bonded to four equivalent Sr and four P atoms to form a mixture of distorted edge and face-sharing PdSr4P4 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.52 Å) Pd–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six equivalent Sr, two equivalent Pd, and one P atom. The P–P bond length is 2.27 Å. In the second P site, P is bonded in a 10-coordinate geometry to four equivalent Sr, five Pd, and one P atom. The P–P bond length is 2.70 Å. In the third P site, P is bonded in a 10-coordinate geometry to four equivalent Sr, five Pd, and one P atom. In the fourth P site, P is bonded in a 9-coordinate geometry to six Sr, two equivalent Pd, and one P atom. In the fifth P site, P is bonded in a 9-coordinate geometry to six Sr and three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3(Sn3Pd2)2 by Materials Project

La3Pd4Sn6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six Pd and nine Sn atoms. There are a spread of La–Pd bond distances ranging from 3.46–3.56 Å. There are a spread of La–Sn bond distances ranging from 3.50–3.74 Å. In the second La site, La is bonded in a 12-coordinate geometry to six Pd and nine Sn atoms. There are a spread of La–Pd bond distances ranging from 3.37–3.62 Å. There are a spread of La–Sn bond distances ranging from 3.32–3.72 Å. In the third La site, La is bonded in a 6-coordinate geometry to six Pd and nine Sn atoms. There are a spread of La–Pd bond distances ranging from 3.52–3.70 Å. There are a spread of La–Sn bond distances ranging from 3.42–3.79 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four La and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.63–2.78 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to five La and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.67–2.91 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to five La and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.64–2.78 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to four La and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.69–2.79 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four La and four Pd atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to four La, three equivalent Pd, and three Sn atoms. There are one shorter (3.08 Å) and two longer (3.35 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four La and four Pd atoms. In the fourth Sn site, Sn is bonded in a 3-coordinate geometry to four La, three Pd, and one Sn atom. In the fifth Sn site, Sn is bonded in a 3-coordinate geometry to six La and three Pd atoms. In the sixth Sn site, Sn is bonded in a 3-coordinate geometry to five La, three Pd, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te3Pd13 by Materials Project

Pd13Te3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to four Pd and one Te atom. There are one shorter (3.01 Å) and three longer (3.10 Å) Pd–Pd bond lengths. The Pd–Te bond length is 2.58 Å. In the second Pd site, Pd is bonded to ten Pd and four equivalent Te atoms to form distorted corner-sharing PdTe4Pd10 tetrahedra. All Pd–Pd bond lengths are 3.07 Å. All Pd–Te bond lengths are 2.79 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to three Pd and two equivalent Te atoms. Both Pd–Pd bond lengths are 2.88 Å. Both Pd–Te bond lengths are 2.71 Å. In the fourth Pd site, Pd is bonded in a 8-coordinate geometry to twelve Pd and two equivalent Te atoms. Both Pd–Te bond lengths are 2.79 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a body-centered cubic geometry to eight Pd atoms. In the second Te site, Te is bonded in a body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAlPd by Materials Project

CePdAl crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Pd and two equivalent Al atoms. There are a spread of Ce–Pd bond distances ranging from 3.02–3.05 Å. Both Ce–Al bond lengths are 3.36 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to five Pd and four equivalent Al atoms. All Ce–Pd bond lengths are 3.02 Å. All Ce–Al bond lengths are 3.38 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to five Pd and two equivalent Al atoms. There are a spread of Ce–Pd bond distances ranging from 2.86–3.01 Å. Both Ce–Al bond lengths are 3.23 Å. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to five Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.99–3.18 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and three Al atoms. There are a spread of Pd–Al bond distances ranging from 2.82–2.84 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Ce and six Al atoms. There are four shorter (2.69 Å) and two longer (2.70 Å) Pd–Al bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to four Ce and five Al atoms. There are a spread of Pd–Al bond distances ranging from 2.60–2.65 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and three Al atoms. There are a spread of Pd–Al bond distances ranging from 2.72–2.89 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four Pd atoms to form a mixture of distorted edge and corner-sharing AlPd4 tetrahedra. In the second Al site, Al is bonded in a 4-coordinate geometry to four Pd atoms. In the third Al site, Al is bonded in a 12-coordinate geometry to four Pd and two equivalent Al atoms. Both Al–Al bond lengths are 2.87 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to six Ce, four Pd, and two Al atoms. The Al–Al bond length is 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Al5Pd4 by Materials Project

Sr2Pd4Al5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 4-coordinate geometry to six Pd and eight Al atoms. There are a spread of Sr–Pd bond distances ranging from 3.14–3.49 Å. There are a spread of Sr–Al bond distances ranging from 3.45–3.65 Å. In the second Sr site, Sr is bonded in a 1-coordinate geometry to seven Pd atoms. There are a spread of Sr–Pd bond distances ranging from 3.01–3.43 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three Sr and six Al atoms. There are a spread of Pd–Al bond distances ranging from 2.48–2.69 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Sr and six Al atoms. There are a spread of Pd–Al bond distances ranging from 2.57–2.71 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to four Sr, two equivalent Pd, and four Al atoms. Both Pd–Pd bond lengths are 2.82 Å. There are a spread of Pd–Al bond distances ranging from 2.47–2.88 Å. In the fourth Pd site, Pd is bonded in a 7-coordinate geometry to three equivalent Sr and six Al atoms. There are a spread of Pd–Al bond distances ranging from 2.58–2.66 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to one Sr and five Pd atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to four Pd atoms. In the third Al site, Al is bonded in a 4-coordinate geometry to three equivalent Sr and four Pd atoms. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sr and five Pd atoms. In the fifth Al site, Al is bonded in a 4-coordinate geometry to two equivalent Sr and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu4BPd12 by Materials Project

Eu4Pd12B crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to twelve Pd atoms to form EuPd12 cuboctahedra that share corners with twelve EuPd12 cuboctahedra, edges with four equivalent PdEu4Pd8 cuboctahedra, faces with six EuPd12 cuboctahedra, and faces with four equivalent BPd6 octahedra. There are a spread of Eu–Pd bond distances ranging from 2.91–3.06 Å. In the second Eu site, Eu is bonded to twelve Pd atoms to form EuPd12 cuboctahedra that share corners with twelve EuPd12 cuboctahedra, edges with four equivalent PdEu4Pd8 cuboctahedra, faces with four equivalent PdEu4Pd8 cuboctahedra, and faces with six EuPd12 cuboctahedra. There are a spread of Eu–Pd bond distances ranging from 2.98–3.03 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Eu and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing PdEu4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pd–B bond lengths are 2.14 Å. In the second Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four Eu and two equivalent Pd atoms. Both Pd–Pd bond lengths are 3.00 Å. In the third Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Eu and four equivalent Pd atoms. All Pd–Pd bond lengths are 2.99 Å. In the fourth Pd site, Pd is bonded in a 1-coordinate geometry to four equivalent Eu and one B atom. The Pd–B bond length is 2.12 Å. In the fifth Pd site, Pd is bonded to four equivalent Eu and eight Pd atoms to form distorted PdEu4Pd8 cuboctahedra that share corners with eight equivalent PdEu4Pd8 cuboctahedra, edges with eight EuPd12 cuboctahedra, faces with four equivalent EuPd12 cuboctahedra, and faces with five equivalent PdEu4Pd8 cuboctahedra. B is bonded to six Pd atoms to form BPd6 octahedra that share corners with four equivalent BPd6 octahedra and faces with eight equivalent EuPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2(Zn13Pd3)3 by Materials Project

Al2(Pd3Zn13)3 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.62–2.81 Å. In the second Pd site, Pd is bonded to twelve Zn atoms to form face-sharing PdZn12 cuboctahedra. There are a spread of Pd–Zn bond distances ranging from 2.63–2.78 Å. In the third Pd site, Pd is bonded in a 11-coordinate geometry to nine Zn and two equivalent Al atoms. There are a spread of Pd–Zn bond distances ranging from 2.60–2.85 Å. Both Pd–Al bond lengths are 2.62 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.60–2.80 Å. There are ten inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Pd and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.93 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to three Pd and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–3.06 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two Pd and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.75 Å. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to three Pd and eight Zn atoms. There are two shorter (2.69 Å) and one longer (2.71 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pd and six Zn atoms. In the sixth Zn site, Zn is bonded in a 3-coordinate geometry to three equivalent Pd and nine Zn atoms. All Zn–Zn bond lengths are 2.79 Å. In the seventh Zn site, Zn is bonded in a 2-coordinate geometry to two Pd and four Zn atoms. There are one shorter (2.64 Å) and two longer (2.89 Å) Zn–Zn bond lengths. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Pd and nine Zn atoms. There are three shorter (2.67 Å) and three longer (2.74 Å) Zn–Zn bond lengths. In the ninth Zn site, Zn is bonded in a 3-coordinate geometry to three Pd and three Zn atoms. In the tenth Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Pd and nine Zn atoms. Al is bonded in a 3-coordinate geometry to three equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg29Pd4 by Materials Project

Mg29Pd4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one Pd atom. Both Mg–Mg bond lengths are 3.21 Å. The Mg–Pd bond length is 2.80 Å. In the second Mg site, Mg is bonded in a distorted linear geometry to two equivalent Pd atoms. Both Mg–Pd bond lengths are 2.90 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Pd atoms. Both Mg–Pd bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded in a distorted single-bond geometry to one Pd atom. The Mg–Pd bond length is 2.94 Å. In the fifth Mg site, Mg is bonded in a tetrahedral geometry to four equivalent Mg atoms. All Mg–Mg bond lengths are 2.95 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to two Pd atoms. There are one shorter (2.74 Å) and one longer (2.97 Å) Mg–Pd bond lengths. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to two Pd atoms. There are one shorter (2.80 Å) and one longer (2.99 Å) Mg–Pd bond lengths. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. All Mg–Mg bond lengths are 2.96 Å. In the ninth Mg site, Mg is bonded in a distorted single-bond geometry to one Mg and one Pd atom. The Mg–Pd bond length is 2.88 Å. In the tenth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pd atoms. All Mg–Pd bond lengths are 2.86 Å. In the eleventh Mg site, Mg is bonded in a bent 150 degrees geometry to two equivalent Pd atoms. Both Mg–Pd bond lengths are 2.73 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to nine Mg atoms. In the second Pd site, Pd is bonded to twelve Mg atoms to form corner-sharing PdMg12 cuboctahedra. In the third Pd site, Pd is bonded to twelve Mg atoms to form a mixture of face and corner-sharing PdMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NpPd3 by Materials Project

NpPd3 is Uranium Silicide-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to twelve Pd atoms to form NpPd12 cuboctahedra that share corners with six equivalent NpPd12 cuboctahedra, edges with twelve PdNp4Pd8 cuboctahedra, faces with six PdNp4Pd8 cuboctahedra, and faces with eight NpPd12 cuboctahedra. There are a spread of Np–Pd bond distances ranging from 2.92–2.99 Å. In the second Np site, Np is bonded to twelve Pd atoms to form NpPd12 cuboctahedra that share corners with twelve equivalent NpPd12 cuboctahedra, edges with twelve PdNp4Pd8 cuboctahedra, faces with six equivalent NpPd12 cuboctahedra, and faces with six PdNp4Pd8 cuboctahedra. There are a spread of Np–Pd bond distances ranging from 2.92–2.95 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four Np and four Pd atoms. All Pd–Pd bond lengths are 2.93 Å. In the second Pd site, Pd is bonded in a distorted square co-planar geometry to four Np and four equivalent Pd atoms. All Pd–Pd bond lengths are 2.93 Å. In the third Pd site, Pd is bonded to four Np and eight Pd atoms to form distorted PdNp4Pd8 cuboctahedra that share corners with twelve equivalent PdNp4Pd8 cuboctahedra, edges with eight NpPd12 cuboctahedra, edges with eight equivalent PdNp4Pd8 cuboctahedra, faces with four NpPd12 cuboctahedra, and faces with four equivalent PdNp4Pd8 cuboctahedra. There are two shorter (2.83 Å) and two longer (3.03 Å) Pd–Pd bond lengths. In the fourth Pd site, Pd is bonded to four Np and eight Pd atoms to form distorted PdNp4Pd8 cuboctahedra that share corners with twelve equivalent PdNp4Pd8 cuboctahedra, edges with eight NpPd12 cuboctahedra, edges with eight PdNp4Pd8 cuboctahedra, faces with four NpPd12 cuboctahedra, and faces with four PdNp4Pd8 cuboctahedra. There are one shorter (2.83 Å) and one longer (3.01 Å) Pd–Pd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(Sn3Pd2)2 by Materials Project

Pr3(Pd2Sn3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to six Pd and nine Sn atoms. There are a spread of Pr–Pd bond distances ranging from 3.49–3.67 Å. There are a spread of Pr–Sn bond distances ranging from 3.41–3.74 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six Pd and nine Sn atoms. There are a spread of Pr–Pd bond distances ranging from 3.44–3.54 Å. There are a spread of Pr–Sn bond distances ranging from 3.45–3.76 Å. In the third Pr site, Pr is bonded in a 12-coordinate geometry to six Pd and nine Sn atoms. There are a spread of Pr–Pd bond distances ranging from 3.35–3.62 Å. There are a spread of Pr–Sn bond distances ranging from 3.29–3.73 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to five Pr and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.65–2.88 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to five Pr and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.62–2.77 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to four Pr and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.61–2.75 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to four Pr and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.68–2.78 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Pr, three Pd, and one Sn atom. The Sn–Sn bond length is 3.07 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Pr and four Pd atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four Pr and four Pd atoms. In the fourth Sn site, Sn is bonded in a 3-coordinate geometry to six Pr and three Pd atoms. In the fifth Sn site, Sn is bonded in a distorted trigonal planar geometry to five Pr and three Pd atoms. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to four Pr, three equivalent Pd, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbGePd by Materials Project

YbPdGe crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are four shorter (3.10 Å) and two longer (3.11 Å) Yb–Pd bond lengths. There are two shorter (3.15 Å) and four longer (3.23 Å) Yb–Ge bond lengths. In the second Yb site, Yb is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.24 Å) and four longer (3.27 Å) Yb–Pd bond lengths. There are four shorter (3.02 Å) and two longer (3.06 Å) Yb–Ge bond lengths. In the third Yb site, Yb is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Yb–Pd bond distances ranging from 2.93–3.28 Å. There are a spread of Yb–Ge bond distances ranging from 3.08–3.21 Å. In the fourth Yb site, Yb is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Yb–Pd bond distances ranging from 3.03–3.18 Å. There are a spread of Yb–Ge bond distances ranging from 3.10–3.20 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Yb, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.02 Å. There are one shorter (2.54 Å) and two longer (2.59 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Yb and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.56–2.70 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Yb and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.57–2.75 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Yb, three Pd, and one Ge atom. The Ge–Ge bond length is 2.65 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Yb and four Pd atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Yb and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te3(PdBr)4 by Materials Project

Te3(PdBr)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Te3(PdBr)4 sheet oriented in the (0, 1, -1) direction. there are four inequivalent Pd+2.50+ sites. In the first Pd+2.50+ site, Pd+2.50+ is bonded in a 4-coordinate geometry to two Te2- and two Br1- atoms. There are one shorter (2.56 Å) and one longer (2.57 Å) Pd–Te bond lengths. There are one shorter (2.56 Å) and one longer (2.60 Å) Pd–Br bond lengths. In the second Pd+2.50+ site, Pd+2.50+ is bonded in a 4-coordinate geometry to two Te2- and two Br1- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Pd–Te bond lengths. There are one shorter (2.56 Å) and one longer (2.57 Å) Pd–Br bond lengths. In the third Pd+2.50+ site, Pd+2.50+ is bonded to three Te2- and three Br1- atoms to form distorted edge-sharing PdTe3Br3 octahedra. There are a spread of Pd–Te bond distances ranging from 2.63–2.65 Å. There are a spread of Pd–Br bond distances ranging from 2.61–2.91 Å. In the fourth Pd+2.50+ site, Pd+2.50+ is bonded in a 4-coordinate geometry to two Te2- and two Br1- atoms. Both Pd–Te bond lengths are 2.56 Å. There are one shorter (2.57 Å) and one longer (2.63 Å) Pd–Br bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Pd+2.50+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Pd+2.50+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd+2.50+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Pd+2.50+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Pd+2.50+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pd+2.50+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Pd+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(Ge3Pd10)2 by Materials Project

Ce3Pd20Ge6 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded to twelve equivalent Pd atoms to form distorted CePd12 cuboctahedra that share edges with twenty-four PdCeGe3Pd6 tetrahedra and faces with eight CePd16 tetrahedra. All Ce–Pd bond lengths are 3.09 Å. In the second Ce site, Ce is bonded to sixteen Pd atoms to form distorted CePd16 tetrahedra that share edges with six equivalent CePd16 tetrahedra, edges with twelve equivalent PdCeGe3Pd6 tetrahedra, faces with four equivalent CePd12 cuboctahedra, and faces with four equivalent PdCeGe3Pd6 tetrahedra. There are four shorter (2.87 Å) and twelve longer (3.41 Å) Ce–Pd bond lengths. In the third Ce site, Ce is bonded to sixteen Pd atoms to form distorted CePd16 tetrahedra that share edges with six equivalent CePd16 tetrahedra, edges with twelve equivalent PdCeGe3Pd6 tetrahedra, faces with four equivalent CePd12 cuboctahedra, and faces with four equivalent PdCeGe3Pd6 tetrahedra. There are four shorter (2.88 Å) and twelve longer (3.42 Å) Ce–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to one Ce, six equivalent Pd, and three equivalent Ge atoms to form PdCeGe3Pd6 tetrahedra that share corners with three equivalent PdCeGe3Pd6 tetrahedra, edges with three equivalent CePd12 cuboctahedra, edges with three equivalent CePd16 tetrahedra, edges with three equivalent PdCeGe3Pd6 tetrahedra, a faceface with one CePd16 tetrahedra, and faces with six PdCeGe3Pd6 tetrahedra. All Pd–Pd bond lengths are 3.08 Å. All Pd–Ge bond lengths are 2.54 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to three Ce, nine Pd, and two equivalent Ge atoms. There are a spread of Pd–Pd bond distances ranging from 2.69–3.10 Å. Both Pd–Ge bond lengths are 2.49 Å. In the third Pd site, Pd is bonded to one Ce, six equivalent Pd, and three equivalent Ge atoms to form PdCeGe3Pd6 tetrahedra that share corners with three equivalent PdCeGe3Pd6 tetrahedra, edges with three equivalent CePd12 cuboctahedra, edges with three equivalent CePd16 tetrahedra, edges with three equivalent PdCeGe3Pd6 tetrahedra, a faceface with one CePd16 tetrahedra, and faces with six PdCeGe3Pd6 tetrahedra. All Pd–Ge bond lengths are 2.53 Å. Ge is bonded in a 8-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmGePd by Materials Project

TmPdGe crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.10 Å) and four longer (3.11 Å) Tm–Pd bond lengths. There are four shorter (3.07 Å) and two longer (3.18 Å) Tm–Ge bond lengths. In the second Tm site, Tm is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Tm–Pd bond distances ranging from 2.92–3.21 Å. There are a spread of Tm–Ge bond distances ranging from 3.03–3.26 Å. In the third Tm site, Tm is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.18 Å) and four longer (3.24 Å) Tm–Pd bond lengths. There are two shorter (2.96 Å) and four longer (3.00 Å) Tm–Ge bond lengths. In the fourth Tm site, Tm is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Tm–Pd bond distances ranging from 3.04–3.11 Å. There are a spread of Tm–Ge bond distances ranging from 3.07–3.25 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Tm, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.01 Å. There are two shorter (2.55 Å) and one longer (2.57 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Tm and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.56–2.87 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Tm and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.56–2.73 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Tm and four Pd atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Tm and four Pd atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Tm, three Pd, and one Ge atom. The Ge–Ge bond length is 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoGePd by Materials Project

HoPdGe crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Ho–Pd bond distances ranging from 3.05–3.14 Å. There are a spread of Ho–Ge bond distances ranging from 3.08–3.25 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Ho–Pd bond distances ranging from 2.95–3.21 Å. There are a spread of Ho–Ge bond distances ranging from 3.03–3.28 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.21 Å) and four longer (3.25 Å) Ho–Pd bond lengths. There are two shorter (2.99 Å) and four longer (3.01 Å) Ho–Ge bond lengths. In the fourth Ho site, Ho is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.12 Å) and four longer (3.13 Å) Ho–Pd bond lengths. There are four shorter (3.09 Å) and two longer (3.22 Å) Ho–Ge bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Ho, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.03 Å. There are two shorter (2.56 Å) and one longer (2.58 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Ho and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.56–2.90 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Ho and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.57–2.75 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Ho and four Pd atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ho and four Pd atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Ho, three Pd, and one Ge atom. The Ge–Ge bond length is 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyGePd by Materials Project

DyPdGe crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.12 Å) and four longer (3.13 Å) Dy–Pd bond lengths. There are four shorter (3.10 Å) and two longer (3.21 Å) Dy–Ge bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Dy–Pd bond distances ranging from 2.96–3.21 Å. There are a spread of Dy–Ge bond distances ranging from 3.04–3.27 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.22 Å) and four longer (3.25 Å) Dy–Pd bond lengths. There are two shorter (3.00 Å) and four longer (3.02 Å) Dy–Ge bond lengths. In the fourth Dy site, Dy is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Dy–Pd bond distances ranging from 3.05–3.15 Å. There are a spread of Dy–Ge bond distances ranging from 3.09–3.23 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Dy and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.58–2.76 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Dy and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.57–2.93 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Dy, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.04 Å. There are two shorter (2.56 Å) and one longer (2.58 Å) Pd–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Dy, three Pd, and one Ge atom. The Ge–Ge bond length is 2.73 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Dy and four Pd atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Dy and four Pd atoms.

36 MATERIALS SCIENCE↗