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DOE OSTI2020

Materials Data on Mn5In4SbPd10 by Materials Project

Mn5Pd10In4Sb is Heusler-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd and three equivalent Sb atoms. There are a spread of Mn–Pd bond distances ranging from 2.76–2.80 Å. All Mn–Sb bond lengths are 3.22 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. All Mn–Pd bond lengths are 2.78 Å. In the third Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. All Mn–Pd bond lengths are 2.78 Å. There are seven inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four In atoms. There are one shorter (2.77 Å) and three longer (2.78 Å) Pd–In bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Mn, one In, and three equivalent Sb atoms. The Pd–In bond length is 2.79 Å. All Pd–Sb bond lengths are 2.78 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four In atoms. All Pd–In bond lengths are 2.78 Å. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four equivalent In atoms. All Pd–Mn bond lengths are 2.78 Å. All Pd–In bond lengths are 2.78 Å. In the fifth Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four equivalent In atoms. All Pd–Mn bond lengths are 2.78 Å. All Pd–In bond lengths are 2.78 Å. In the sixth Pd site, Pd is bonded in a body-centered cubic geometry to four Mn, three equivalent In, and one Sb atom. All Pd–In bond lengths are 2.79 Å. The Pd–Sb bond length is 2.77 Å. In the seventh Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four equivalent In atoms. All Pd–In bond lengths are 2.78 Å. There are two inequivalent In sites. In the first In site, In is bonded in a body-centered cubic geometry to eight Pd atoms. In the second In site, In is bonded in a body-centered cubic geometry to eight Pd atoms. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAs2Pd3 by Materials Project

CePd3As2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to eleven Pd and six As atoms. There are a spread of Ce–Pd bond distances ranging from 3.24–3.64 Å. There are four shorter (3.17 Å) and two longer (3.26 Å) Ce–As bond lengths. In the second Ce site, Ce is bonded to six Pd and six As atoms to form CeAs6Pd6 cuboctahedra that share edges with four equivalent PdCe4As4Pd4 cuboctahedra and faces with two equivalent CeAs6Pd6 cuboctahedra. There are four shorter (3.21 Å) and two longer (3.23 Å) Ce–Pd bond lengths. There are four shorter (3.18 Å) and two longer (3.19 Å) Ce–As bond lengths. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three Ce, five Pd, and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.85–3.02 Å. There are two shorter (2.57 Å) and two longer (2.67 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Ce, one Pd, and four As atoms. The Pd–Pd bond length is 2.79 Å. There are a spread of Pd–As bond distances ranging from 2.50–2.60 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Ce, five Pd, and four As atoms. There are two shorter (2.93 Å) and two longer (2.96 Å) Pd–Pd bond lengths. There are a spread of Pd–As bond distances ranging from 2.43–2.69 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to three Ce, five Pd, and four As atoms. There are a spread of Pd–As bond distances ranging from 2.50–2.77 Å. In the fifth Pd site, Pd is bonded to four equivalent Ce, four equivalent Pd, and four As atoms to form distorted PdCe4As4Pd4 cuboctahedra that share edges with four equivalent CeAs6Pd6 cuboctahedra and faces with two equivalent PdCe4As4Pd4 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.77 Å) Pd–As bond lengths. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three Ce and six Pd atoms. In the second As site, As is bonded in a 9-coordinate geometry to two equivalent Ce and seven Pd atoms. In the third As site, As is bonded in a 9-coordinate geometry to four Ce and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAs2Pd3 by Materials Project

GdPd3As2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 11-coordinate geometry to eleven Pd and six As atoms. There are a spread of Gd–Pd bond distances ranging from 3.15–3.52 Å. There are a spread of Gd–As bond distances ranging from 3.04–3.15 Å. In the second Gd site, Gd is bonded to six Pd and six As atoms to form GdAs6Pd6 cuboctahedra that share edges with four equivalent PdGd4As4Pd4 cuboctahedra and faces with two equivalent GdAs6Pd6 cuboctahedra. There are four shorter (3.06 Å) and two longer (3.09 Å) Gd–Pd bond lengths. There are four shorter (3.10 Å) and two longer (3.11 Å) Gd–As bond lengths. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Gd, one Pd, and four As atoms. The Pd–Pd bond length is 2.70 Å. There are a spread of Pd–As bond distances ranging from 2.43–2.53 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three Gd, five Pd, and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.79–2.89 Å. There are two shorter (2.49 Å) and two longer (2.58 Å) Pd–As bond lengths. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Gd, five Pd, and four As atoms. There are two shorter (2.86 Å) and two longer (2.88 Å) Pd–Pd bond lengths. There are a spread of Pd–As bond distances ranging from 2.35–2.62 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to three Gd, five Pd, and four As atoms. There are a spread of Pd–As bond distances ranging from 2.44–2.68 Å. In the fifth Pd site, Pd is bonded to four equivalent Gd, four equivalent Pd, and four As atoms to form distorted PdGd4As4Pd4 cuboctahedra that share edges with four equivalent GdAs6Pd6 cuboctahedra and faces with two equivalent PdGd4As4Pd4 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.67 Å) Pd–As bond lengths. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to two equivalent Gd and seven Pd atoms. In the second As site, As is bonded in a 9-coordinate geometry to four Gd and five Pd atoms. In the third As site, As is bonded in a 9-coordinate geometry to three Gd and six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmAs2Pd3 by Materials Project

SmPd3As2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to eleven Pd and six As atoms. There are a spread of Sm–Pd bond distances ranging from 3.22–3.63 Å. There are a spread of Sm–As bond distances ranging from 3.12–3.25 Å. In the second Sm site, Sm is bonded to six Pd and six As atoms to form SmAs6Pd6 cuboctahedra that share edges with four equivalent PdSm4As4Pd4 cuboctahedra and faces with two equivalent SmAs6Pd6 cuboctahedra. There are four shorter (3.15 Å) and two longer (3.18 Å) Sm–Pd bond lengths. All Sm–As bond lengths are 3.19 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three Sm, five Pd, and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–2.98 Å. There are two shorter (2.56 Å) and two longer (2.65 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Sm, five Pd, and four As atoms. There are two shorter (2.95 Å) and two longer (2.96 Å) Pd–Pd bond lengths. There are a spread of Pd–As bond distances ranging from 2.42–2.69 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three Sm, five Pd, and four As atoms. The Pd–Pd bond length is 2.79 Å. There are a spread of Pd–As bond distances ranging from 2.50–2.75 Å. In the fourth Pd site, Pd is bonded to four equivalent Sm, four equivalent Pd, and four As atoms to form distorted PdSm4As4Pd4 cuboctahedra that share edges with four equivalent SmAs6Pd6 cuboctahedra and faces with two equivalent PdSm4As4Pd4 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.75 Å) Pd–As bond lengths. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Sm, one Pd, and four As atoms. There are a spread of Pd–As bond distances ranging from 2.49–2.60 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three Sm and six Pd atoms. In the second As site, As is bonded in a 9-coordinate geometry to four Sm and five Pd atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Sm and seven Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2(PdAu)5 by Materials Project

U2(PdAu)5 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to ten Pd and six Au atoms. There are a spread of U–Pd bond distances ranging from 3.16–3.36 Å. There are a spread of U–Au bond distances ranging from 3.17–3.19 Å. In the second U site, U is bonded in a 12-coordinate geometry to seven Pd and nine Au atoms. There are a spread of U–Pd bond distances ranging from 3.18–3.36 Å. There are a spread of U–Au bond distances ranging from 3.17–3.21 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent U, five Pd, and four Au atoms. There are a spread of Pd–Pd bond distances ranging from 2.72–3.19 Å. There are two shorter (2.69 Å) and two longer (2.70 Å) Pd–Au bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three U, four Pd, and five Au atoms. There are two shorter (3.18 Å) and one longer (3.19 Å) Pd–Pd bond lengths. There are a spread of Pd–Au bond distances ranging from 2.71–2.73 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three U, four Pd, and five Au atoms. There are two shorter (3.17 Å) and one longer (3.18 Å) Pd–Pd bond lengths. There are a spread of Pd–Au bond distances ranging from 2.71–2.74 Å. In the fourth Pd site, Pd is bonded in a 2-coordinate geometry to four U, three Pd, and nine Au atoms. There are a spread of Pd–Au bond distances ranging from 3.18–3.20 Å. In the fifth Pd site, Pd is bonded in a 10-coordinate geometry to four U, six Pd, and six Au atoms. There are a spread of Pd–Au bond distances ranging from 3.17–3.19 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded to three U, six Pd, and three Au atoms to form a mixture of corner, edge, and face-sharing AuU3Pd6Au3 cuboctahedra. There are two shorter (2.71 Å) and one longer (2.72 Å) Au–Au bond lengths. In the second Au site, Au is bonded to three U, six Pd, and three Au atoms to form a mixture of distorted corner, edge, and face-sharing AuU3Pd6Au3 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.69–2.74 Å. In the third Au site, Au is bonded to three equivalent U, five Pd, and four Au atoms to form AuU3Pd5Au4 cuboctahedra that share corners with eight AuU3Pd6Au3 cuboctahedra, edges with six equivalent AuU3Pd5Au4 cuboctahedra, and faces with twelve AuU3Pd6Au3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In4Pd17Se4 by Materials Project

Pd17In4Se4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to one Pd, three equivalent In, and one Se atom. The Pd–Pd bond length is 2.92 Å. There are two shorter (2.85 Å) and one longer (2.96 Å) Pd–In bond lengths. The Pd–Se bond length is 2.46 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to two equivalent Pd, two equivalent In, and two equivalent Se atoms. Both Pd–Pd bond lengths are 2.85 Å. Both Pd–In bond lengths are 2.85 Å. Both Pd–Se bond lengths are 2.56 Å. In the third Pd site, Pd is bonded in a 5-coordinate geometry to one Pd, two equivalent In, and three equivalent Se atoms. The Pd–Pd bond length is 2.92 Å. Both Pd–In bond lengths are 2.90 Å. There are one shorter (2.61 Å) and two longer (2.78 Å) Pd–Se bond lengths. In the fourth Pd site, Pd is bonded to eight Pd and four equivalent In atoms to form distorted PdIn4Pd8 cuboctahedra that share a cornercorner with one InPd12 cuboctahedra, corners with two equivalent PdIn4Pd8 cuboctahedra, edges with four equivalent PdIn4Pd8 cuboctahedra, edges with four equivalent InPd12 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with seven PdIn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.85 Å. There are two shorter (2.86 Å) and two longer (2.89 Å) Pd–In bond lengths. In the fifth Pd site, Pd is bonded to eight equivalent Pd and four equivalent In atoms to form PdIn4Pd8 cuboctahedra that share edges with eight equivalent InPd12 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with ten PdIn4Pd8 cuboctahedra. All Pd–In bond lengths are 2.90 Å. In is bonded to twelve Pd atoms to form InPd12 cuboctahedra that share a cornercorner with one PdIn4Pd8 cuboctahedra, corners with five equivalent InPd12 cuboctahedra, edges with two equivalent InPd12 cuboctahedra, edges with six PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with five PdIn4Pd8 cuboctahedra. Se is bonded in a 6-coordinate geometry to six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2Pd9 by Materials Project

Pd9Si2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted water-like geometry to two equivalent Pd and two Si atoms. Both Pd–Pd bond lengths are 2.81 Å. There are one shorter (2.44 Å) and one longer (2.45 Å) Pd–Si bond lengths. In the second Pd site, Pd is bonded in a distorted bent 150 degrees geometry to two equivalent Pd and two equivalent Si atoms. Both Pd–Pd bond lengths are 2.84 Å. There are one shorter (2.53 Å) and one longer (2.55 Å) Pd–Si bond lengths. In the third Pd site, Pd is bonded in a 1-coordinate geometry to ten Pd and three Si atoms. There are a spread of Pd–Pd bond distances ranging from 2.75–2.99 Å. There are a spread of Pd–Si bond distances ranging from 2.57–2.99 Å. In the fourth Pd site, Pd is bonded in a distorted water-like geometry to four equivalent Pd and two Si atoms. There are one shorter (2.40 Å) and one longer (2.42 Å) Pd–Si bond lengths. In the fifth Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Pd and two Si atoms. There are one shorter (2.37 Å) and one longer (2.67 Å) Pd–Si bond lengths. In the sixth Pd site, Pd is bonded in a distorted water-like geometry to three equivalent Pd and two Si atoms. There are one shorter (2.42 Å) and one longer (2.52 Å) Pd–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to ten Pd atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrNb2Pd9 by Materials Project

ZrNb2Pd9 is Uranium Silicide-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Pd atoms to form ZrPd12 cuboctahedra that share corners with four equivalent ZrPd12 cuboctahedra, corners with eight equivalent PdNb4Pd8 cuboctahedra, edges with eight equivalent NbPd12 cuboctahedra, edges with sixteen PdZr2Nb2Pd8 cuboctahedra, faces with four equivalent ZrPd12 cuboctahedra, and faces with ten PdZr2Nb2Pd8 cuboctahedra. There are four shorter (2.81 Å) and eight longer (2.89 Å) Zr–Pd bond lengths. Nb is bonded to twelve Pd atoms to form NbPd12 cuboctahedra that share corners with four equivalent NbPd12 cuboctahedra, corners with four equivalent PdNb4Pd8 cuboctahedra, edges with four equivalent ZrPd12 cuboctahedra, edges with four equivalent NbPd12 cuboctahedra, edges with sixteen PdZr2Nb2Pd8 cuboctahedra, faces with four equivalent NbPd12 cuboctahedra, and faces with thirteen PdZr2Nb2Pd8 cuboctahedra. There are a spread of Nb–Pd bond distances ranging from 2.80–2.84 Å. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded to two equivalent Zr, two equivalent Nb, and eight Pd atoms to form distorted PdZr2Nb2Pd8 cuboctahedra that share corners with twelve PdZr2Nb2Pd8 cuboctahedra, edges with four equivalent ZrPd12 cuboctahedra, edges with four equivalent NbPd12 cuboctahedra, edges with twelve PdNb4Pd8 cuboctahedra, faces with two equivalent ZrPd12 cuboctahedra, faces with two equivalent NbPd12 cuboctahedra, and faces with twelve PdZr2Nb2Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.81–2.89 Å. In the second Pd site, Pd is bonded to four equivalent Nb and eight Pd atoms to form distorted PdNb4Pd8 cuboctahedra that share corners with twelve PdZr2Nb2Pd8 cuboctahedra, edges with eight equivalent NbPd12 cuboctahedra, edges with sixteen PdZr2Nb2Pd8 cuboctahedra, faces with four equivalent NbPd12 cuboctahedra, and faces with fourteen PdZr2Nb2Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.81 Å. In the third Pd site, Pd is bonded to two equivalent Zr, two equivalent Nb, and eight Pd atoms to form distorted PdZr2Nb2Pd8 cuboctahedra that share corners with twelve PdZr2Nb2Pd8 cuboctahedra, edges with four equivalent ZrPd12 cuboctahedra, edges with four equivalent NbPd12 cuboctahedra, edges with twelve PdNb4Pd8 cuboctahedra, faces with two equivalent ZrPd12 cuboctahedra, faces with two equivalent NbPd12 cuboctahedra, and faces with twelve PdNb4Pd8 cuboctahedra. Both Pd–Zr bond lengths are 2.89 Å. Both Pd–Nb bond lengths are 2.80 Å. There are a spread of Pd–Pd bond distances ranging from 2.81–2.89 Å. In the fourth Pd site, Pd is bonded to two equivalent Zr, two equivalent Nb, and eight Pd atoms to form distorted PdZr2Nb2Pd8 cuboctahedra that share corners with twelve PdZr2Nb2Pd8 cuboctahedra, edges with four equivalent ZrPd12 cuboctahedra, edges with four equivalent NbPd12 cuboctahedra, edges with twelve PdNb4Pd8 cuboctahedra, faces with two equivalent ZrPd12 cuboctahedra, faces with two equivalent NbPd12 cuboctahedra, and faces with twelve PdZr2Nb2Pd8 cuboctahedra. There are two shorter (2.82 Å) and two longer (2.89 Å) Pd–Pd bond lengths. In the fifth Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Zr and eight Pd atoms. In the sixth Pd site, Pd is bonded to four equivalent Nb and eight Pd atoms to form distorted PdNb4Pd8 cuboctahedra that share corners with four equivalent ZrPd12 cuboctahedra, corners with four equivalent NbPd12 cuboctahedra, corners with four equivalent PdNb4Pd8 cuboctahedra, edges with twenty PdZr2Nb2Pd8 cuboctahedra, a faceface with one ZrPd12 cuboctahedra, faces with five equivalent NbPd12 cuboctahedra, and faces with twelve PdZr2Nb2Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoPd4 by Materials Project

MoPd4 is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo and six equivalent Pd atoms to form MoMo6Pd6 cuboctahedra that share corners with six equivalent MoMo6Pd6 cuboctahedra, corners with six PdPd12 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with eighteen PdPd12 cuboctahedra, faces with six equivalent MoMo6Pd6 cuboctahedra, and faces with twelve equivalent PdMo3Pd9 cuboctahedra. All Mo–Mo bond lengths are 2.80 Å. All Mo–Pd bond lengths are 2.75 Å. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent Mo and nine Pd atoms to form PdMo3Pd9 cuboctahedra that share corners with twelve PdMo3Pd9 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with eighteen PdMo3Pd9 cuboctahedra, faces with six equivalent MoMo6Pd6 cuboctahedra, and faces with twelve PdMo3Pd9 cuboctahedra. There are six shorter (2.80 Å) and three longer (2.84 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with three equivalent MoMo6Pd6 cuboctahedra, corners with nine PdMo3Pd9 cuboctahedra, edges with three equivalent MoMo6Pd6 cuboctahedra, edges with twenty-one PdMo3Pd9 cuboctahedra, and faces with eighteen PdMo3Pd9 cuboctahedra. There are six shorter (2.80 Å) and three longer (2.82 Å) Pd–Pd bond lengths. In the third Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with three equivalent MoMo6Pd6 cuboctahedra, corners with nine PdMo3Pd9 cuboctahedra, edges with three equivalent MoMo6Pd6 cuboctahedra, edges with twenty-one PdMo3Pd9 cuboctahedra, and faces with eighteen PdMo3Pd9 cuboctahedra. There are six shorter (2.80 Å) and three longer (2.84 Å) Pd–Pd bond lengths. In the fourth Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with three equivalent MoMo6Pd6 cuboctahedra, corners with nine PdPd12 cuboctahedra, edges with three equivalent MoMo6Pd6 cuboctahedra, edges with twenty-one PdPd12 cuboctahedra, and faces with eighteen PdPd12 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.80–2.84 Å. In the fifth Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with three equivalent MoMo6Pd6 cuboctahedra, corners with nine PdPd12 cuboctahedra, edges with three equivalent MoMo6Pd6 cuboctahedra, edges with twenty-one PdPd12 cuboctahedra, and faces with eighteen PdPd12 cuboctahedra. There are six shorter (2.80 Å) and three longer (2.84 Å) Pd–Pd bond lengths. In the sixth Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with three equivalent MoMo6Pd6 cuboctahedra, corners with nine PdMo3Pd9 cuboctahedra, edges with three equivalent MoMo6Pd6 cuboctahedra, edges with twenty-one PdPd12 cuboctahedra, and faces with eighteen PdPd12 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.80–2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3P3Pd4 by Materials Project

Hf3Pd4P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to six Pd and five P atoms. There are a spread of Hf–Pd bond distances ranging from 3.00–3.13 Å. There are a spread of Hf–P bond distances ranging from 2.70–2.73 Å. In the second Hf site, Hf is bonded in a 11-coordinate geometry to six Pd and five P atoms. There are a spread of Hf–Pd bond distances ranging from 2.91–3.06 Å. There are two shorter (2.67 Å) and three longer (2.79 Å) Hf–P bond lengths. In the third Hf site, Hf is bonded in a 6-coordinate geometry to nine Pd and four P atoms. There are a spread of Hf–Pd bond distances ranging from 2.90–3.23 Å. There are two shorter (2.69 Å) and two longer (2.82 Å) Hf–P bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded to six Hf, three Pd, and three P atoms to form distorted PdHf6P3Pd3 cuboctahedra that share corners with five PdHf6P4Pd2 cuboctahedra, edges with four PdHf6P3Pd3 cuboctahedra, and faces with eight PdHf6P3Pd3 cuboctahedra. There are two shorter (2.83 Å) and one longer (2.97 Å) Pd–Pd bond lengths. There are one shorter (2.42 Å) and two longer (2.45 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded to six Hf, two equivalent Pd, and four P atoms to form a mixture of distorted corner, edge, and face-sharing PdHf6P4Pd2 cuboctahedra. Both Pd–Pd bond lengths are 2.85 Å. There are a spread of Pd–P bond distances ranging from 2.47–2.63 Å. In the third Pd site, Pd is bonded to five Hf, four Pd, and three P atoms to form a mixture of distorted corner and face-sharing PdHf5P3Pd4 cuboctahedra. Both Pd–Pd bond lengths are 2.84 Å. There are a spread of Pd–P bond distances ranging from 2.46–2.56 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to four Hf, five Pd, and three P atoms. There are one shorter (2.51 Å) and two longer (2.53 Å) Pd–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Hf and five Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to five Hf and four Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to five Hf and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3P3Pd4 by Materials Project

Zr3Pd4P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to nine Pd and four P atoms. There are a spread of Zr–Pd bond distances ranging from 2.93–3.22 Å. There are two shorter (2.73 Å) and two longer (2.84 Å) Zr–P bond lengths. In the second Zr site, Zr is bonded in a 11-coordinate geometry to six Pd and five P atoms. There are a spread of Zr–Pd bond distances ranging from 2.95–3.07 Å. There are two shorter (2.71 Å) and three longer (2.81 Å) Zr–P bond lengths. In the third Zr site, Zr is bonded in a 5-coordinate geometry to six Pd and five P atoms. There are a spread of Zr–Pd bond distances ranging from 2.99–3.14 Å. There are a spread of Zr–P bond distances ranging from 2.73–2.76 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded to six Zr, three Pd, and three P atoms to form distorted PdZr6P3Pd3 cuboctahedra that share corners with five PdZr6P4Pd2 cuboctahedra, edges with four PdZr6P3Pd3 cuboctahedra, and faces with eight PdZr6P3Pd3 cuboctahedra. There are two shorter (2.86 Å) and one longer (2.98 Å) Pd–Pd bond lengths. There are one shorter (2.44 Å) and two longer (2.46 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded to six Zr, two equivalent Pd, and four P atoms to form a mixture of distorted corner, edge, and face-sharing PdZr6P4Pd2 cuboctahedra. Both Pd–Pd bond lengths are 2.88 Å. There are a spread of Pd–P bond distances ranging from 2.49–2.61 Å. In the third Pd site, Pd is bonded to five Zr, four Pd, and three P atoms to form a mixture of distorted corner and face-sharing PdZr5P3Pd4 cuboctahedra. Both Pd–Pd bond lengths are 2.84 Å. There are a spread of Pd–P bond distances ranging from 2.50–2.55 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to four Zr, five Pd, and three P atoms. All Pd–P bond lengths are 2.52 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to five Zr and four Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to five Zr and four Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Zr and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4(Al8Pd3)3 by Materials Project

Tb4(Pd3Al8)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to six Pd and eleven Al atoms. There are a spread of Tb–Pd bond distances ranging from 3.32–3.56 Å. There are a spread of Tb–Al bond distances ranging from 3.09–3.27 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to six Pd and eleven Al atoms. There are a spread of Tb–Pd bond distances ranging from 3.32–3.54 Å. There are a spread of Tb–Al bond distances ranging from 3.08–3.26 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to two Tb and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.54–2.75 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to two Tb and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.54–2.76 Å. In the third Pd site, Pd is bonded in a 8-coordinate geometry to four Tb and eight Al atoms. There are two shorter (2.59 Å) and six longer (2.61 Å) Pd–Al bond lengths. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to two Tb and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.54–2.77 Å. In the fifth Pd site, Pd is bonded in a 8-coordinate geometry to four Tb and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.56–2.63 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Tb, three Pd, and one Al atom. The Al–Al bond length is 2.81 Å. In the second Al site, Al is bonded to four Pd atoms to form distorted AlPd4 tetrahedra that share corners with six AlTbPd4 tetrahedra and edges with three AlPd4 tetrahedra. In the third Al site, Al is bonded to one Tb and four Pd atoms to form a mixture of distorted edge and corner-sharing AlTbPd4 tetrahedra. In the fourth Al site, Al is bonded in a 3-coordinate geometry to two Tb and three Pd atoms. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two Tb and three Pd atoms. In the sixth Al site, Al is bonded in a 3-coordinate geometry to two Tb and three Pd atoms. In the seventh Al site, Al is bonded in a 3-coordinate geometry to three Tb, three Pd, and one Al atom. The Al–Al bond length is 2.84 Å. In the eighth Al site, Al is bonded in a 3-coordinate geometry to two Tb, three Pd, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–2.83 Å. In the ninth Al site, Al is bonded to one Tb and four Pd atoms to form a mixture of distorted edge and corner-sharing AlTbPd4 tetrahedra. In the tenth Al site, Al is bonded in a 2-coordinate geometry to two Tb, two Pd, and one Al atom. In the eleventh Al site, Al is bonded in a 2-coordinate geometry to two Tb and two Pd atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to two Tb, two Pd, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu6Ga19Pd3 by Materials Project

Lu6Pd3Ga19 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Lu sites. In the first Lu site, Lu is bonded in a 10-coordinate geometry to one Pd and thirteen Ga atoms. The Lu–Pd bond length is 3.08 Å. There are a spread of Lu–Ga bond distances ranging from 3.02–3.46 Å. In the second Lu site, Lu is bonded in a 10-coordinate geometry to two Pd and twelve Ga atoms. There are one shorter (3.02 Å) and one longer (3.05 Å) Lu–Pd bond lengths. There are a spread of Lu–Ga bond distances ranging from 3.07–3.40 Å. In the third Lu site, Lu is bonded in a 10-coordinate geometry to two Pd and twelve Ga atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Lu–Pd bond lengths. There are a spread of Lu–Ga bond distances ranging from 3.06–3.40 Å. In the fourth Lu site, Lu is bonded in a 1-coordinate geometry to one Pd and thirteen Ga atoms. The Lu–Pd bond length is 3.01 Å. There are a spread of Lu–Ga bond distances ranging from 3.07–3.44 Å. In the fifth Lu site, Lu is bonded to twelve Ga atoms to form distorted LuGa12 cuboctahedra that share edges with two GaLu4Ga4Pd4 cuboctahedra and faces with two equivalent LuGa12 cuboctahedra. There are a spread of Lu–Ga bond distances ranging from 3.08–3.29 Å. In the sixth Lu site, Lu is bonded to twelve Ga atoms to form distorted LuGa12 cuboctahedra that share edges with two GaLu4Ga4Pd4 cuboctahedra and faces with two equivalent LuGa12 cuboctahedra. There are a spread of Lu–Ga bond distances ranging from 3.10–3.27 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to two Lu and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.61–2.77 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to two Lu and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.60–2.76 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to two Lu and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.58–2.76 Å. There are nineteen inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Lu, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.74 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four Lu, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.71 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Lu and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.86 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Lu, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.72 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to four Lu and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.80 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four Lu, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.71 Å. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to four Lu, two equivalent Pd, and four Ga atoms. There are two shorter (2.57 Å) and two longer (2.71 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to four Lu, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.73 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to four Lu and five Ga atoms. There are one shorter (2.52 Å) and one longer (2.65 Å) Ga–Ga bond lengths. In the tenth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.52 Å. In the eleventh Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.52 Å. In the twelfth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.54 Å. In the thirteenth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. In the fourteenth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. In the fifteenth Ga site, Ga is bonded in a 9-coordinate geometry to four Lu and five Ga atoms. The Ga–Ga bond length is 2.62 Å. In the sixteenth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. In the seventeenth Ga site, Ga is bonded to four Lu, four Pd, and four Ga atoms to form distorted GaLu4Ga4Pd4 cuboctahedra that share edges with two LuGa12 cuboctahedra and faces with two equivalent GaLu4Ga4Pd4 cuboctahedra. In the eighteenth Ga site, Ga is bonded to four Lu, two equivalent Pd, and six Ga atoms to form distorted GaLu4Ga6Pd2 cuboctahedra that share edges with two LuGa12 cuboctahedra and faces with two equivalent GaLu4Ga6Pd2 cuboctahedra. Both Ga–Ga bond lengths are 2.84 Å. In the nineteenth Ga site, Ga is bonded in a 10-coordinate geometry to two Lu and eight Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4In21Pd10 by Materials Project

Sm4Pd10In21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to four Pd and ten In atoms. There are two shorter (3.36 Å) and two longer (3.43 Å) Sm–Pd bond lengths. There are a spread of Sm–In bond distances ranging from 3.23–3.61 Å. In the second Sm site, Sm is bonded in a 2-coordinate geometry to four Pd and eleven In atoms. There are two shorter (3.34 Å) and two longer (3.42 Å) Sm–Pd bond lengths. There are a spread of Sm–In bond distances ranging from 3.18–3.91 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.70–2.85 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Pd–In bond distances ranging from 2.83–2.92 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.77–2.87 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Sm and eight In atoms. There are a spread of Pd–In bond distances ranging from 2.79–3.33 Å. In the fifth Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.77–2.88 Å. There are eleven inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to four equivalent Pd atoms. In the second In site, In is bonded in a 1-coordinate geometry to one Sm and three Pd atoms. In the third In site, In is bonded in a 5-coordinate geometry to two equivalent Sm and three Pd atoms. In the fourth In site, In is bonded in a 5-coordinate geometry to two Sm, five Pd, and one In atom. The In–In bond length is 3.26 Å. In the fifth In site, In is bonded in a 4-coordinate geometry to three Sm and four Pd atoms. In the sixth In site, In is bonded in a distorted trigonal non-coplanar geometry to one Sm and four Pd atoms. In the seventh In site, In is bonded in a 3-coordinate geometry to three Sm and three Pd atoms. In the eighth In site, In is bonded in a 5-coordinate geometry to two equivalent Sm and three Pd atoms. In the ninth In site, In is bonded in a 4-coordinate geometry to one Sm, four Pd, and two equivalent In atoms. Both In–In bond lengths are 3.20 Å. In the tenth In site, In is bonded in a 4-coordinate geometry to three equivalent Sm, four Pd, and five In atoms. Both In–In bond lengths are 3.23 Å. In the eleventh In site, In is bonded in a 3-coordinate geometry to three equivalent Sm and three equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3(SnPd)5 by Materials Project

Nd3(PdSn)5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to six Pd and seven Sn atoms. There are a spread of Nd–Pd bond distances ranging from 3.11–3.31 Å. There are a spread of Nd–Sn bond distances ranging from 3.28–3.49 Å. In the second Nd site, Nd is bonded in a 3-coordinate geometry to seven Pd and eight Sn atoms. There are a spread of Nd–Pd bond distances ranging from 2.92–3.53 Å. There are a spread of Nd–Sn bond distances ranging from 3.32–3.60 Å. In the third Nd site, Nd is bonded in a 10-coordinate geometry to six Pd and four Sn atoms. There are a spread of Nd–Pd bond distances ranging from 3.09–3.29 Å. There are two shorter (3.29 Å) and two longer (3.39 Å) Nd–Sn bond lengths. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three Nd and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.90–3.06 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four Nd and four Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.68–2.81 Å. In the third Pd site, Pd is bonded in a 8-coordinate geometry to four Nd and four Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.78–2.82 Å. In the fourth Pd site, Pd is bonded in a 8-coordinate geometry to four Nd and four Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.71–2.87 Å. In the fifth Pd site, Pd is bonded in a 10-coordinate geometry to four Nd, one Pd, and five Sn atoms. The Pd–Pd bond length is 2.91 Å. There are a spread of Pd–Sn bond distances ranging from 2.72–3.01 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Nd, three Pd, and two Sn atoms. There are one shorter (3.00 Å) and one longer (3.15 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Nd and six Pd atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to five Nd, four Pd, and one Sn atom. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Nd, six Pd, and one Sn atom. The Sn–Sn bond length is 3.19 Å. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four Nd and four equivalent Pd atoms. In the sixth Sn site, Sn is bonded to four equivalent Nd, four equivalent Pd, and four Sn atoms to form distorted face-sharing SnNd4Sn4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4In21Pd10 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4In21Pd10 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4In21Pd10 by Materials Project

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

36 MATERIALS SCIENCE↗