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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sm2InPd2 by Materials Project

Sm2Pd2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.91 Å) and four longer (3.07 Å) Sm–Pd bond lengths. All Sm–In bond lengths are 3.46 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Sm, one Pd, and two equivalent In atoms. The Pd–Pd bond length is 2.81 Å. Both Pd–In bond lengths are 3.08 Å. In is bonded to eight equivalent Sm and four equivalent Pd atoms to form a mixture of face and corner-sharing InSm8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4In21Pd10 by Materials Project

Sm4Pd10In21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to four Pd and ten In atoms. There are a spread of Sm–Pd bond distances ranging from 3.32–3.49 Å. There are a spread of Sm–In bond distances ranging from 3.19–3.61 Å. In the second Sm site, Sm is bonded in a 2-coordinate geometry to four Pd and eleven In atoms. There are a spread of Sm–Pd bond distances ranging from 3.34–3.47 Å. There are a spread of Sm–In bond distances ranging from 3.17–3.87 Å. In the third Sm site, Sm is bonded in a 2-coordinate geometry to four Pd and eleven In atoms. There are a spread of Sm–Pd bond distances ranging from 3.31–3.42 Å. There are a spread of Sm–In bond distances ranging from 3.22–3.93 Å. In the fourth Sm site, Sm is bonded in a 11-coordinate geometry to four Pd and eleven In atoms. There are a spread of Sm–Pd bond distances ranging from 3.40–3.44 Å. There are a spread of Sm–In bond distances ranging from 3.21–3.90 Å. There are ten 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 2.73–2.89 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.76–2.88 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 2.78–2.88 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 2.74–3.27 Å. In the fifth Pd site, Pd is bonded in a 7-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.68–2.84 Å. In the sixth 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 2.80–2.91 Å. In the seventh 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 2.70–2.88 Å. In the eighth 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 2.76–3.25 Å. In the ninth 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 2.80–2.90 Å. In the tenth 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 2.74–2.90 Å. There are twenty-one inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to two equivalent Sm and three Pd atoms. In the second In site, In is bonded in a 5-coordinate geometry to two equivalent 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 3.19 Å. In the fifth In site, In is bonded in a 4-coordinate geometry to one Sm, four Pd, and three In atoms. There are a spread of In–In bond distances ranging from 3.18–3.23 Å. In the sixth In site, In is bonded in a 4-coordinate geometry to three Sm, four Pd, and five In atoms. Both In–In bond lengths are 3.28 Å. In the seventh In site, In is bonded in a 12-coordinate geometry to three Sm, four Pd, and five In atoms. There are a spread of In–In bond distances ranging from 3.19–3.24 Å. In the eighth 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 3.20 Å. In the ninth In site, In is bonded in a 3-coordinate geometry to one Sm, four Pd, and two equivalent In atoms. In the tenth In site, In is bonded in a 4-coordinate geometry to three Sm, four Pd, and five In atoms. There are one shorter (3.20 Å) and one longer (3.23 Å) In–In bond lengths. In the eleventh In site, In is bonded in a 4-coordinate geometry to three Sm and four Pd atoms. In the twelfth In site, In is bonded in a 12-coordinate geometry to four Pd atoms. In the thirteenth In site, In is bonded in a 3-coordinate geometry to three Sm and three Pd atoms. In the fourteenth In site, In is bonded in a 3-coordinate geometry to three Sm and three Pd atoms. In the fifteenth In site, In is bonded in a 5-coordinate geometry to two equivalent Sm and three Pd atoms. In the sixteenth In site, In is bonded in a 4-coordinate geometry to one Sm, four Pd, and two equivalent In atoms. In the seventeenth In site, In is bonded in a 3-coordinate geometry to three Sm and three Pd atoms. In the eighteenth In site, In is bonded in a 3-coordinate geometry to three Sm, three Pd, and two equivalent In atoms. In the nineteenth In site, In is bonded in a 3-coordinate geometry to one Sm and three Pd atoms. In the twentieth In site, In is bonded in a 3-coordinate geometry to one Sm and four Pd atoms. In the twenty-first In site, In is bonded in a 3-coordinate geometry to two Sm and three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmInPd by Materials Project

SmPdIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to five Pd and six equivalent In atoms. There are four shorter (3.07 Å) and one longer (3.21 Å) Sm–Pd bond lengths. There are two shorter (3.26 Å) and four longer (3.41 Å) Sm–In bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent In atoms. All Pd–In bond lengths are 2.80 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent In atoms. All Pd–In bond lengths are 2.96 Å. In is bonded in a 10-coordinate geometry to six equivalent Sm and four Pd 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 Sm2In8Pd by Materials Project

Sm2PdIn8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded to twelve In atoms to form SmIn12 cuboctahedra that share corners with eight equivalent SmIn12 cuboctahedra, edges with twelve InSm4In8 cuboctahedra, faces with five equivalent SmIn12 cuboctahedra, and faces with eight InSm4In8 cuboctahedra. There are a spread of Sm–In bond distances ranging from 3.28–3.37 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Pd–In bond lengths are 2.83 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Pd, and two equivalent In atoms. Both In–In bond lengths are 3.26 Å. In the second In site, In is bonded to four equivalent Sm and eight In atoms to form distorted InSm4In8 cuboctahedra that share corners with four equivalent InSm4In8 cuboctahedra, edges with eight equivalent SmIn12 cuboctahedra, edges with eight equivalent InSm4In8 cuboctahedra, faces with four equivalent SmIn12 cuboctahedra, and faces with twelve InSm4In8 cuboctahedra. There are four shorter (3.34 Å) and four longer (3.37 Å) In–In bond lengths. In the third In site, In is bonded to four equivalent Sm and eight In atoms to form distorted InSm4In8 cuboctahedra that share corners with eight equivalent InSm4In8 cuboctahedra, edges with four equivalent SmIn12 cuboctahedra, edges with eight equivalent InSm4In8 cuboctahedra, faces with four equivalent SmIn12 cuboctahedra, and faces with nine InSm4In8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmIn2Pd by Materials Project

SmPdIn2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to three Pd and nine In atoms. There are two shorter (3.14 Å) and one longer (3.45 Å) Sm–Pd bond lengths. There are a spread of Sm–In bond distances ranging from 3.19–3.51 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to four Pd and eight In atoms. There are a spread of Sm–Pd bond distances ranging from 3.12–3.27 Å. There are a spread of Sm–In bond distances ranging from 3.24–3.58 Å. In the third Sm site, Sm is bonded in a 12-coordinate geometry to four equivalent Pd and eight In atoms. All Sm–Pd bond lengths are 3.26 Å. There are four shorter (3.33 Å) and four longer (3.46 Å) Sm–In bond lengths. In the fourth Sm site, Sm is bonded in a 4-coordinate geometry to four equivalent Pd and eight In atoms. All Sm–Pd bond lengths are 3.05 Å. There are four shorter (3.41 Å) and four longer (3.44 Å) Sm–In bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to four Sm and six In atoms. There are a spread of Pd–In bond distances ranging from 2.80–2.95 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to eight In atoms. There are a spread of Pd–In bond distances ranging from 2.84–2.89 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to five Sm and five In atoms. There are a spread of Pd–In bond distances ranging from 2.83–2.94 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to six Sm, three Pd, and two equivalent In atoms. Both In–In bond lengths are 3.21 Å. In the second In site, In is bonded in a 3-coordinate geometry to five Sm and three Pd atoms. In the third In site, In is bonded in a 7-coordinate geometry to four Sm, three Pd, and one In atom. In the fourth In site, In is bonded in a 3-coordinate geometry to two equivalent Sm and three Pd atoms.

36 MATERIALS SCIENCE↗