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DOE OSTI2020

Materials Data on VPd3 by Materials Project

Pd3V crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V is bonded to six equivalent Pd atoms to form distorted VPd6 cuboctahedra that share corners with six equivalent PdPd12 cuboctahedra, edges with six equivalent VPd6 cuboctahedra, and edges with six equivalent PdPd12 cuboctahedra. All V–Pd bond lengths are 2.65 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent V and three equivalent Pd atoms to form a mixture of distorted edge and corner-sharing PdV3Pd3 cuboctahedra. All Pd–Pd bond lengths are 2.86 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with six equivalent VPd6 cuboctahedra, corners with eighteen PdV3Pd3 cuboctahedra, edges with six equivalent VPd6 cuboctahedra, edges with eighteen PdV3Pd3 cuboctahedra, and faces with six equivalent PdPd12 cuboctahedra. All Pd–Pd bond lengths are 2.77 Å. In the third Pd site, Pd is bonded to three equivalent V and three equivalent Pd atoms to form distorted PdV3Pd3 cuboctahedra that share corners with fourteen PdV3Pd3 cuboctahedra, edges with twenty PdV3Pd3 cuboctahedra, and faces with two equivalent PdPd16 cuboctahedra. All Pd–V bond lengths are 2.65 Å. All Pd–Pd bond lengths are 2.86 Å. In the fourth Pd site, Pd is bonded to sixteen Pd atoms to form PdPd16 cuboctahedra that share corners with six equivalent VPd6 cuboctahedra, corners with twenty-two PdV3Pd3 cuboctahedra, edges with six equivalent VPd6 cuboctahedra, edges with twenty-six PdV3Pd3 cuboctahedra, and faces with twenty PdV3Pd3 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.77–5.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbGePd by Materials Project

TbPdGe crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. All Tb–Pd bond lengths are 3.13 Å. There are four shorter (3.12 Å) and two longer (3.22 Å) Tb–Ge bond lengths. In the second Tb site, Tb is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Tb–Pd bond distances ranging from 2.98–3.22 Å. There are a spread of Tb–Ge bond distances ranging from 3.06–3.28 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.22 Å) and four longer (3.27 Å) Tb–Pd bond lengths. There are two shorter (3.02 Å) and four longer (3.03 Å) Tb–Ge bond lengths. In the fourth Tb site, Tb is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Tb–Pd bond distances ranging from 3.06–3.17 Å. There are a spread of Tb–Ge bond distances ranging from 3.09–3.22 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Tb and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.58–2.77 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Tb and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.57–2.96 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Tb, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.04 Å. There are two shorter (2.57 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 Tb, three Pd, and one Ge atom. The Ge–Ge bond length is 2.74 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Tb and four Pd atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Tb and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YGePd by Materials Project

YPdGe crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are four shorter (3.13 Å) and two longer (3.14 Å) Y–Pd bond lengths. There are four shorter (3.11 Å) and two longer (3.22 Å) Y–Ge bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Y–Pd bond distances ranging from 2.98–3.23 Å. There are a spread of Y–Ge bond distances ranging from 3.04–3.29 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.23 Å) and four longer (3.27 Å) Y–Pd bond lengths. There are two shorter (3.01 Å) and four longer (3.03 Å) Y–Ge bond lengths. In the fourth Y site, Y is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Y–Pd bond distances ranging from 3.06–3.16 Å. There are a spread of Y–Ge bond distances ranging from 3.10–3.25 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Y and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.57–2.77 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Y and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.57–2.94 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Y, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.05 Å. There are two shorter (2.56 Å) and one longer (2.59 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 Y, three Pd, and one Ge atom. The Ge–Ge bond length is 2.75 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Y and four Pd atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Y and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FePd3 by Materials Project

Pd3Fe crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Fe is bonded to six equivalent Pd atoms to form distorted FePd6 cuboctahedra that share corners with six equivalent PdPd12 cuboctahedra, edges with six equivalent FePd6 cuboctahedra, and edges with six equivalent PdPd12 cuboctahedra. All Fe–Pd bond lengths are 2.62 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent Fe and three equivalent Pd atoms to form a mixture of distorted edge and corner-sharing PdFe3Pd3 cuboctahedra. All Pd–Pd bond lengths are 2.84 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with six equivalent FePd6 cuboctahedra, corners with eighteen PdFe3Pd3 cuboctahedra, edges with six equivalent FePd6 cuboctahedra, edges with eighteen PdFe3Pd3 cuboctahedra, and faces with six equivalent PdPd12 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å. In the third Pd site, Pd is bonded to three equivalent Fe and three equivalent Pd atoms to form distorted PdFe3Pd3 cuboctahedra that share corners with fourteen PdFe3Pd3 cuboctahedra, edges with twenty PdFe3Pd3 cuboctahedra, and faces with two equivalent PdPd16 cuboctahedra. All Pd–Fe bond lengths are 2.62 Å. All Pd–Pd bond lengths are 2.84 Å. In the fourth Pd site, Pd is bonded to sixteen Pd atoms to form PdPd16 cuboctahedra that share corners with six equivalent FePd6 cuboctahedra, corners with twenty-two PdFe3Pd3 cuboctahedra, edges with six equivalent FePd6 cuboctahedra, edges with twenty-six PdFe3Pd3 cuboctahedra, and faces with twenty PdFe3Pd3 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.78–5.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErGePd by Materials Project

ErPdGe crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. All Er–Pd bond lengths are 3.11 Å. There are four shorter (3.07 Å) and two longer (3.21 Å) Er–Ge bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Er–Pd bond distances ranging from 2.95–3.19 Å. There are a spread of Er–Ge bond distances ranging from 3.02–3.28 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.19 Å) and four longer (3.24 Å) Er–Pd bond lengths. There are two shorter (2.98 Å) and four longer (3.01 Å) Er–Ge bond lengths. In the fourth Er site, Er is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Er–Pd bond distances ranging from 3.04–3.14 Å. There are a spread of Er–Ge bond distances ranging from 3.07–3.21 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Er and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.57–2.74 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Er and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.55–2.92 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Er, one Pd, and three Ge atoms. The Pd–Pd bond length is 2.99 Å. There are two shorter (2.54 Å) and one longer (2.57 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 Er, three Pd, and one Ge atom. The Ge–Ge bond length is 2.74 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Er and four Pd atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Er and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuGePd by Materials Project

LuPdGe crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu 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) Lu–Pd bond lengths. There are four shorter (3.04 Å) and two longer (3.21 Å) Lu–Ge bond lengths. In the second Lu site, Lu is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Lu–Pd bond distances ranging from 2.92–3.19 Å. There are a spread of Lu–Ge bond distances ranging from 3.01–3.29 Å. In the third Lu site, Lu is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.19 Å) and four longer (3.23 Å) Lu–Pd bond lengths. There are two shorter (2.96 Å) and four longer (2.99 Å) Lu–Ge bond lengths. In the fourth Lu site, Lu is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Lu–Pd bond distances ranging from 3.03–3.10 Å. There are a spread of Lu–Ge bond distances ranging from 3.06–3.26 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Lu and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.56–2.73 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Lu and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.55–2.89 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Lu, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.00 Å. There are two shorter (2.54 Å) and one longer (2.56 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 Lu, three Pd, and one Ge atom. The Ge–Ge bond length is 2.72 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Lu and four Pd atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Lu and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeGePd by Materials Project

CePdGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Ce–Pd bond distances ranging from 3.06–3.19 Å. There are a spread of Ce–Ge bond distances ranging from 3.18–3.26 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Ce–Pd bond distances ranging from 3.20–3.26 Å. There are a spread of Ce–Ge bond distances ranging from 3.07–3.17 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Ce–Pd bond distances ranging from 3.03–3.23 Å. There are a spread of Ce–Ge bond distances ranging from 3.13–3.28 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Ce and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.62–3.03 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Ce, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.17 Å. All Pd–Ge bond lengths are 2.59 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Ce, one Pd, and three equivalent Ge atoms. There are two shorter (2.60 Å) and one longer (2.62 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 Ce, three Pd, and one Ge atom. The Ge–Ge bond length is 2.85 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ce, three equivalent Pd, and one Ge atom. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Ce and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Te5Pd3 by Materials Project

Ta2Pd3Te5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ta2Pd3Te5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 10-coordinate geometry to five Pd and five Te atoms. There are a spread of Ta–Pd bond distances ranging from 2.82–3.03 Å. There are a spread of Ta–Te bond distances ranging from 2.84–2.88 Å. In the second Ta site, Ta is bonded in a 10-coordinate geometry to five Pd and five Te atoms. There are a spread of Ta–Pd bond distances ranging from 2.84–3.05 Å. There are a spread of Ta–Te bond distances ranging from 2.84–2.88 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four Ta and four Te atoms. There are a spread of Pd–Te bond distances ranging from 2.65–2.67 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Ta, two equivalent Pd, and four Te atoms. Both Pd–Pd bond lengths are 2.71 Å. There are a spread of Pd–Te bond distances ranging from 2.68–3.09 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to three Ta, two equivalent Pd, and four Te atoms. There are a spread of Pd–Te bond distances ranging from 2.68–3.06 Å. There are five inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to two equivalent Ta and three Pd atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to two equivalent Ta and three Pd atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to two equivalent Ta and two Pd atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to two Ta and two equivalent Pd atoms. In the fifth Te site, Te is bonded in a 4-coordinate geometry to two equivalent Ta and two Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiPd2Pb by Materials Project

Pd2PbBi crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to two Pd, four Pb, and three equivalent Bi atoms. There are one shorter (2.88 Å) and one longer (2.90 Å) Pd–Pd bond lengths. There are two shorter (2.94 Å) and two longer (2.96 Å) Pd–Pb bond lengths. There are a spread of Pd–Bi bond distances ranging from 2.97–3.04 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to three Pd, three Pb, and four equivalent Bi atoms. The Pd–Pd bond length is 3.00 Å. There are two shorter (2.90 Å) and one longer (3.14 Å) Pd–Pb bond lengths. There are two shorter (2.92 Å) and two longer (3.01 Å) Pd–Bi bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to three Pd, three Pb, and four equivalent Bi atoms. There are a spread of Pd–Pb bond distances ranging from 2.94–3.33 Å. There are two shorter (2.91 Å) and two longer (3.00 Å) Pd–Bi bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 7-coordinate geometry to seven Pd atoms. In the second Pb site, Pb is bonded in a 5-coordinate geometry to seven Pd atoms. Bi is bonded in a 7-coordinate geometry to seven Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsPd2 by Materials Project

Pd2As crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.83–2.90 Å. There are a spread of Pd–As bond distances ranging from 2.52–2.67 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd and four As atoms. There are two shorter (2.91 Å) and four longer (2.92 Å) Pd–Pd bond lengths. There are a spread of Pd–As bond distances ranging from 2.52–2.71 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to five Pd and five As atoms. There are a spread of Pd–As bond distances ranging from 2.58–2.85 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to six Pd and four equivalent As atoms. There are two shorter (2.60 Å) and two longer (2.73 Å) Pd–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Pd atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbGa4Pd7 by Materials Project

YbPd7Ga4 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to sixteen Pd and four Ga atoms. There are eight shorter (3.23 Å) and eight longer (3.49 Å) Yb–Pd bond lengths. All Yb–Ga bond lengths are 3.16 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Yb, four Pd, and four equivalent Ga atoms. There are two shorter (2.61 Å) and two longer (2.68 Å) Pd–Pd bond lengths. All Pd–Ga bond lengths are 2.70 Å. In the second Pd site, Pd is bonded to twelve Ga atoms to form PdGa12 cuboctahedra that share faces with eight equivalent PdYb3Ga3Pd6 cuboctahedra and faces with twelve GaYbGa4Pd7 cuboctahedra. All Pd–Ga bond lengths are 2.88 Å. In the third Pd site, Pd is bonded to three equivalent Yb, six Pd, and three equivalent Ga atoms to form distorted PdYb3Ga3Pd6 cuboctahedra that share corners with nine equivalent PdYb3Ga3Pd6 cuboctahedra, corners with twelve GaYbGa4Pd7 cuboctahedra, edges with three equivalent PdYb3Ga3Pd6 cuboctahedra, faces with seven PdGa12 cuboctahedra, and faces with nine GaYbGa4Pd7 cuboctahedra. All Pd–Pd bond lengths are 2.71 Å. All Pd–Ga bond lengths are 3.17 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to one Yb, seven Pd, and four equivalent Ga atoms to form distorted GaYbGa4Pd7 cuboctahedra that share corners with six GaYbGa4Pd7 cuboctahedra, corners with eight equivalent PdYb3Ga3Pd6 cuboctahedra, edges with four GaYbGa4Pd7 cuboctahedra, faces with seven PdGa12 cuboctahedra, and faces with eight GaYbGa4Pd7 cuboctahedra. All Ga–Ga bond lengths are 2.88 Å. In the second Ga site, Ga is bonded to one Yb, seven Pd, and four Ga atoms to form distorted GaYbGa4Pd7 cuboctahedra that share corners with six equivalent GaYbGa4Pd7 cuboctahedra, corners with eight equivalent PdYb3Ga3Pd6 cuboctahedra, edges with four equivalent GaYbGa4Pd7 cuboctahedra, faces with seven PdGa12 cuboctahedra, and faces with eight GaYbGa4Pd7 cuboctahedra. There are four shorter (2.70 Å) and two longer (3.17 Å) Ga–Pd bond lengths. All Ga–Ga bond lengths are 2.88 Å. In the third Ga site, Ga is bonded to one Yb, seven Pd, and four Ga atoms to form distorted GaYbGa4Pd7 cuboctahedra that share corners with six GaYbGa4Pd7 cuboctahedra, corners with eight equivalent PdYb3Ga3Pd6 cuboctahedra, edges with four GaYbGa4Pd7 cuboctahedra, faces with seven PdGa12 cuboctahedra, and faces with eight GaYbGa4Pd7 cuboctahedra. There are four shorter (2.70 Å) and two longer (3.17 Å) Ga–Pd bond lengths. All Ga–Ga bond lengths are 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeGa8Pd3 by Materials Project

CePd3Ga8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six Pd and fourteen Ga atoms. There are four shorter (3.19 Å) and two longer (3.47 Å) Ce–Pd bond lengths. There are a spread of Ce–Ga bond distances ranging from 3.14–3.63 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent Ce and six Ga atoms. There are three shorter (2.59 Å) and three longer (2.68 Å) Pd–Ga bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Ce and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.62–2.71 Å. In the third Pd site, Pd is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.81 Å) and six longer (2.87 Å) Pd–Ga bond lengths. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, three Pd, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.74 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Ce, three Pd, and six Ga atoms. The Ga–Ce bond length is 3.14 Å. There are two shorter (2.71 Å) and one longer (2.87 Å) Ga–Pd bond lengths. There are a spread of Ga–Ga bond distances ranging from 2.74–2.87 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Ce, three Pd, and six Ga atoms. The Ga–Ce bond length is 3.14 Å. There are two shorter (2.71 Å) and one longer (2.87 Å) Ga–Pd bond lengths. There are two shorter (2.76 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to one Ce, three Pd, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.87 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to one Ce, three Pd, and six Ga atoms. Both Ga–Pd bond lengths are 2.71 Å. There are a spread of Ga–Ga bond distances ranging from 2.74–2.87 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to one Ce, three Pd, and six Ga atoms. The Ga–Ce bond length is 3.14 Å. There are two shorter (2.76 Å) and one longer (2.87 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Ce, three Pd, and one Ga atom. In the eighth Ga site, Ga is bonded in a 3-coordinate geometry to one Ce, three Pd, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Ga17Pd5 by Materials Project

Y6Pd5Ga17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to twelve Ga atoms to form distorted YGa12 cuboctahedra that share an edgeedge with one GaY4Ga4Pd4 cuboctahedra and faces with two equivalent YGa12 cuboctahedra. There are a spread of Y–Ga bond distances ranging from 3.19–3.23 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to four Pd and ten Ga atoms. There are two shorter (3.10 Å) and two longer (3.26 Å) Y–Pd bond lengths. There are a spread of Y–Ga bond distances ranging from 3.09–3.52 Å. In the third Y site, Y is bonded in a 10-coordinate geometry to two equivalent Pd and twelve Ga atoms. Both Y–Pd bond lengths are 3.07 Å. There are a spread of Y–Ga bond distances ranging from 3.07–3.46 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Y and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.62–2.79 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to two equivalent Y and six Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.55–2.72 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to four equivalent Y and four Ga atoms. There are two shorter (2.62 Å) and two longer (2.63 Å) Pd–Ga bond lengths. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Y, three Pd, and three equivalent Ga atoms. There are two shorter (2.65 Å) and one longer (2.73 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four Y, two equivalent Pd, and four Ga atoms. There are two shorter (2.60 Å) and two longer (2.71 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Y, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.71 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Y, three Pd, and three Ga atoms. There are two shorter (2.65 Å) and one longer (2.74 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.55 Å. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.58 Å. In the seventh Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Pd, and four Ga atoms. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Pd, and four Ga atoms. In the ninth Ga site, Ga is bonded to four equivalent Y, four equivalent Pd, and four Ga atoms to form distorted GaY4Ga4Pd4 cuboctahedra that share edges with two equivalent YGa12 cuboctahedra and faces with two equivalent GaY4Ga4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGePd by Materials Project

SmPdGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Sm–Pd bond distances ranging from 3.05–3.18 Å. There are a spread of Sm–Ge bond distances ranging from 3.17–3.30 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Sm–Pd bond distances ranging from 3.21–3.28 Å. There are a spread of Sm–Ge bond distances ranging from 3.05–3.17 Å. In the third Sm site, Sm is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Sm–Pd bond distances ranging from 3.01–3.20 Å. There are a spread of Sm–Ge bond distances ranging from 3.12–3.27 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Sm, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.10 Å. There are one shorter (2.58 Å) and two longer (2.60 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Sm, one Pd, and three equivalent Ge atoms. There are two shorter (2.59 Å) and one longer (2.64 Å) Pd–Ge bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Sm and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.60–2.94 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Sm and four Pd atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Sm, three equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.77 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Sm, three Pd, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbSiPd by Materials Project

TbPdSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to six Pd and six Si atoms. There are a spread of Tb–Pd bond distances ranging from 2.96–3.12 Å. There are a spread of Tb–Si bond distances ranging from 3.09–3.24 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to six Pd and six Si atoms. There are a spread of Tb–Pd bond distances ranging from 3.13–3.22 Å. There are a spread of Tb–Si bond distances ranging from 2.97–3.11 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to six Pd and six Si atoms. There are a spread of Tb–Pd bond distances ranging from 2.92–3.12 Å. There are a spread of Tb–Si bond distances ranging from 3.05–3.23 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Tb, one Pd, and three Si atoms. The Pd–Pd bond length is 3.04 Å. There are one shorter (2.51 Å) and two longer (2.52 Å) Pd–Si bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Tb, one Pd, and three equivalent Si atoms. There are two shorter (2.52 Å) and one longer (2.58 Å) Pd–Si bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Tb and four Si atoms. There are a spread of Pd–Si bond distances ranging from 2.54–2.84 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Tb and four Pd atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to six Tb, three equivalent Pd, and one Si atom. The Si–Si bond length is 2.62 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to six Tb, three Pd, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrGePd by Materials Project

PrPdGe 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 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Pr–Pd bond distances ranging from 3.10–3.23 Å. There are a spread of Pr–Ge bond distances ranging from 3.20–3.37 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Pr–Pd bond distances ranging from 3.26–3.34 Å. There are a spread of Pr–Ge bond distances ranging from 3.11–3.21 Å. In the third Pr site, Pr is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Pr–Pd bond distances ranging from 3.07–3.28 Å. There are a spread of Pr–Ge bond distances ranging from 3.16–3.36 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Pr, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.20 Å. All Pd–Ge bond lengths are 2.61 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Pr, one Pd, and three equivalent Ge atoms. There are two shorter (2.61 Å) and one longer (2.67 Å) Pd–Ge bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Pr and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.63–3.02 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Pr and four Pd atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Pr, three equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.83 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Pr, three Pd, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2Pd15 by Materials Project

Pd15P2 crystallizes in the trigonal R-3 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 two Pd and one P atom. There are one shorter (2.69 Å) and one longer (2.87 Å) Pd–Pd bond lengths. The Pd–P bond length is 2.29 Å. In the second Pd site, Pd is bonded in a 1-coordinate geometry to three Pd and one P atom. There are a spread of Pd–Pd bond distances ranging from 2.76–2.99 Å. The Pd–P bond length is 2.28 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to ten Pd atoms. The Pd–Pd bond length is 2.76 Å. In the fourth Pd site, Pd is bonded in a cuboctahedral geometry to twelve Pd atoms. P is bonded in a 6-coordinate geometry to six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2In5Pd4 by Materials Project

Ce2Pd4In5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 4-coordinate geometry to six Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.92–3.31 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to four Pd and ten In atoms. There are two shorter (3.25 Å) and two longer (3.28 Å) Ce–Pd bond lengths. There are a spread of Ce–In bond distances ranging from 3.37–3.49 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three Ce and six In atoms. There are a spread of Pd–In bond distances ranging from 2.77–2.89 Å. In the second Pd site, Pd is bonded in a body-centered cubic geometry to one Ce and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.80–2.90 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to three Ce and six In atoms. There are a spread of Pd–In bond distances ranging from 2.74–2.97 Å. In the fourth Pd site, Pd is bonded in a distorted body-centered cubic geometry to three equivalent Ce and five In atoms. There are a spread of Pd–In bond distances ranging from 2.80–2.90 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 6-coordinate geometry to one Ce and six Pd atoms. In the second In site, In is bonded in a 8-coordinate geometry to two equivalent Ce and six Pd atoms. In the third In site, In is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Pd atoms. In the fourth In site, In is bonded in a 6-coordinate geometry to one Ce and six Pd atoms. In the fifth In site, In is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Pd atoms.

36 MATERIALS SCIENCE↗