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DOE OSTI2020

Materials Data on Sm4FeSn8 by Materials Project

Sm4FeSn8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.23–3.50 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.22–3.37 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to four equivalent Fe and ten Sn atoms. All Sm–Fe bond lengths are 3.53 Å. There are a spread of Sm–Sn bond distances ranging from 3.31–3.68 Å. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.24–3.53 Å. Fe is bonded in a 5-coordinate geometry to four equivalent Sm and five Sn atoms. There are a spread of Fe–Sn bond distances ranging from 2.46–2.51 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six Sm, one Fe, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.98 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Sm and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.05 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Sm and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Sm and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to four Sm, two equivalent Fe, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.18 Å. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Sm and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.18 Å. In the seventh Sn site, Sn is bonded in a 2-coordinate geometry to four Sm, two equivalent Fe, and four equivalent Sn atoms. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four Sm and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4FeSn8 by Materials Project

Nd4FeSn8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Nd–Sn bond distances ranging from 3.27–3.55 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Nd–Sn bond distances ranging from 3.25–3.40 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to four equivalent Fe and ten Sn atoms. All Nd–Fe bond lengths are 3.55 Å. There are a spread of Nd–Sn bond distances ranging from 3.36–3.74 Å. In the fourth Nd site, Nd is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Nd–Sn bond distances ranging from 3.27–3.55 Å. Fe is bonded in a 5-coordinate geometry to four equivalent Nd and five Sn atoms. There are a spread of Fe–Sn bond distances ranging from 2.51–2.55 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six Nd, one Fe, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.99 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Nd and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.06 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Nd and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Nd and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to four Nd, two equivalent Fe, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.21 Å. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Nd and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.21 Å. In the seventh Sn site, Sn is bonded in a 2-coordinate geometry to four Nd, two equivalent Fe, and four equivalent Sn atoms. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four Nd and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4FeSn8 by Materials Project

Tb4FeSn8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.20–3.49 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.18–3.34 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Fe and ten Sn atoms. All Tb–Fe bond lengths are 3.47 Å. There are a spread of Tb–Sn bond distances ranging from 3.31–3.74 Å. In the fourth Tb site, Tb is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.20–3.50 Å. Fe is bonded in a 5-coordinate geometry to four equivalent Tb and five Sn atoms. There are a spread of Fe–Sn bond distances ranging from 2.49–2.52 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six Tb, one Fe, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.97 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Tb and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.05 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Tb and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Tb and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to four Tb, two equivalent Fe, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.15 Å. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Tb and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.15 Å. In the seventh Sn site, Sn is bonded in a 4-coordinate geometry to four Tb, two equivalent Fe, and four equivalent Sn atoms. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four Tb and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4Cu7Sn11 by Materials Project

Tb4Cu7Sn11 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Cu and eight Sn atoms to form a mixture of corner and face-sharing TbCu4Sn8 cuboctahedra. All Tb–Cu bond lengths are 3.09 Å. There are four shorter (3.19 Å) and four longer (3.26 Å) Tb–Sn bond lengths. In the second Tb site, Tb is bonded to five Cu and eight Sn atoms to form a mixture of distorted corner and face-sharing TbCu5Sn8 cuboctahedra. There are four shorter (3.16 Å) and one longer (3.35 Å) Tb–Cu bond lengths. There are four shorter (3.23 Å) and four longer (3.26 Å) Tb–Sn bond lengths. In the third Tb site, Tb is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.33 Å) and four longer (3.39 Å) Tb–Cu bond lengths. There are four shorter (3.33 Å) and four longer (3.49 Å) Tb–Sn bond lengths. In the fourth Tb site, Tb is bonded in a 4-coordinate geometry to twelve Cu and four equivalent Sn atoms. There are a spread of Tb–Cu bond distances ranging from 3.12–3.36 Å. All Tb–Sn bond lengths are 3.51 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Tb and five Sn atoms. There are one shorter (2.47 Å) and four longer (2.61 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Tb, one Cu, and four equivalent Sn atoms. The Cu–Cu bond length is 2.36 Å. All Cu–Sn bond lengths are 2.66 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to five Tb and five Cu atoms. All Cu–Cu bond lengths are 2.46 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to four Tb and four Sn atoms. There are two shorter (2.59 Å) and two longer (2.69 Å) Cu–Sn bond lengths. In the fifth Cu site, Cu is bonded in a 8-coordinate geometry to four Tb, two equivalent Cu, and two equivalent Sn atoms. Both Cu–Sn bond lengths are 2.64 Å. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Cu, and five Sn atoms. There are one shorter (2.92 Å) and four longer (3.12 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Tb, two equivalent Cu, and five Sn atoms. There are one shorter (2.97 Å) and four longer (3.12 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Tb and four equivalent Cu atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Tb and four equivalent Cu atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Tb and five Sn atoms. All Sn–Sn bond lengths are 3.12 Å. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Tb and five Sn atoms. All Sn–Sn bond lengths are 3.12 Å. In the seventh Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Tb and five Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Ni3Sn8 by Materials Project

La4Ni3Sn8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All La–Ni bond lengths are 3.54 Å. There are a spread of La–Sn bond distances ranging from 3.39–3.59 Å. In the second La site, La is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All La–Ni bond lengths are 3.50 Å. There are a spread of La–Sn bond distances ranging from 3.41–3.72 Å. In the third La site, La is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of La–Sn bond distances ranging from 3.38–3.64 Å. In the fourth La site, La is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All La–Ni bond lengths are 3.50 Å. There are a spread of La–Sn bond distances ranging from 3.41–3.65 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 5-coordinate geometry to four equivalent La and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.48–2.59 Å. In the second Ni site, Ni is bonded in a 5-coordinate geometry to four equivalent La and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.50–2.60 Å. In the third Ni site, Ni is bonded in a 5-coordinate geometry to four equivalent La and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.49–2.58 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to six La and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.92 Å. In the second Sn site, Sn is bonded in a 1-coordinate geometry to six La, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.87 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to six La, one Ni, and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 1-coordinate geometry to six La, one Ni, and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to four La, two equivalent Ni, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.23 Å. In the sixth Sn site, Sn is bonded in a 12-coordinate geometry to four La and four Ni atoms. In the seventh Sn site, Sn is bonded in a 10-coordinate geometry to four La, two equivalent Ni, and four equivalent Sn atoms. In the eighth Sn site, Sn is bonded in a 12-coordinate geometry to four La and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(FeSn)6 by Materials Project

YFe6Sn6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to twelve Fe and eight Sn atoms to form distorted YFe12Sn8 hexagonal bipyramids that share faces with eight FeY2Fe4Sn6 cuboctahedra and faces with six YFe12Sn8 hexagonal bipyramids. There are four shorter (3.49 Å) and eight longer (3.51 Å) Y–Fe bond lengths. There are a spread of Y–Sn bond distances ranging from 3.02–3.17 Å. In the second Y site, Y is bonded to twelve Fe and eight Sn atoms to form distorted YFe12Sn8 hexagonal bipyramids that share corners with four equivalent YFe12Sn8 hexagonal bipyramids, faces with sixteen FeY2Fe4Sn6 cuboctahedra, and faces with four YFe12Sn8 hexagonal bipyramids. There are a spread of Y–Fe bond distances ranging from 3.49–3.53 Å. There are a spread of Y–Sn bond distances ranging from 3.03–3.17 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y, four equivalent Fe, and six Sn atoms to form distorted FeY2Fe4Sn6 cuboctahedra that share corners with six FeY2Fe4Sn6 cuboctahedra, edges with three equivalent FeY2Fe4Sn6 cuboctahedra, a faceface with one FeY2Fe4Sn6 cuboctahedra, and faces with four YFe12Sn8 hexagonal bipyramids. All Fe–Fe bond lengths are 2.72 Å. There are a spread of Fe–Sn bond distances ranging from 2.72–2.82 Å. In the second Fe site, Fe is bonded to two equivalent Y, four Fe, and six Sn atoms to form distorted FeY2Fe4Sn6 cuboctahedra that share corners with eight FeY2Fe4Sn6 cuboctahedra, edges with four FeY2Fe4Sn6 cuboctahedra, faces with eight FeY2Fe4Sn6 cuboctahedra, and faces with four equivalent YFe12Sn8 hexagonal bipyramids. There are two shorter (2.70 Å) and two longer (2.72 Å) Fe–Fe bond lengths. There are a spread of Fe–Sn bond distances ranging from 2.73–2.83 Å. In the third Fe site, Fe is bonded to two equivalent Y, four Fe, and six Sn atoms to form distorted FeY2Fe4Sn6 cuboctahedra that share corners with ten FeY2Fe4Sn6 cuboctahedra, edges with five FeY2Fe4Sn6 cuboctahedra, faces with five FeY2Fe4Sn6 cuboctahedra, and faces with four YFe12Sn8 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.70 Å. There are a spread of Fe–Sn bond distances ranging from 2.71–2.82 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Y, four Fe, and six Sn atoms. There are one shorter (2.70 Å) and one longer (2.71 Å) Fe–Fe bond lengths. There are a spread of Fe–Sn bond distances ranging from 2.71–2.83 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to one Y, six Fe, and one Sn atom. Both Sn–Fe bond lengths are 2.82 Å. The Sn–Sn bond length is 2.95 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Fe atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to three Y and six Fe atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to two equivalent Y and six Fe atoms. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to three Y and six Fe atoms. In the sixth Sn site, Sn is bonded in a 6-coordinate geometry to six Fe atoms. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to one Y and six Fe atoms. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to one Y, six Fe, and one Sn atom. The Sn–Sn bond length is 2.94 Å. In the ninth Sn site, Sn is bonded in a 8-coordinate geometry to one Y, six Fe, and one Sn atom. The Sn–Y bond length is 3.02 Å. All Sn–Fe bond lengths are 2.83 Å. The Sn–Sn bond length is 2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca31Sn20 by Materials Project

Ca31Sn20 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are seven inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.14–3.48 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.26–3.68 Å. In the third Ca site, Ca is bonded to four Sn atoms to form distorted CaSn4 tetrahedra that share an edgeedge with one CaSn6 octahedra and an edgeedge with one CaSn4 tetrahedra. There are two shorter (3.28 Å) and two longer (3.29 Å) Ca–Sn bond lengths. In the fourth Ca site, Ca is bonded to six Sn atoms to form distorted CaSn6 octahedra that share an edgeedge with one CaSn6 octahedra and an edgeedge with one CaSn4 tetrahedra. There are a spread of Ca–Sn bond distances ranging from 3.35–3.53 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.22–3.53 Å. In the sixth Ca site, Ca is bonded in a 4-coordinate geometry to four Sn atoms. There are two shorter (3.06 Å) and two longer (3.30 Å) Ca–Sn bond lengths. In the seventh Ca site, Ca is bonded to four equivalent Sn atoms to form distorted edge-sharing CaSn4 tetrahedra. All Ca–Sn bond lengths are 3.19 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. The Sn–Sn bond length is 3.19 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. The Sn–Sn bond length is 3.13 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca atoms. In the fourth Sn site, Sn is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to eight equivalent Ca and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.10 Å. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to eight Ca and one Sn atom. In the seventh Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. In the eighth Sn site, Sn is bonded in a 10-coordinate geometry to ten Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(MnSn)6 by Materials Project

Pr(MnSn)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Sn atoms to form distorted edge-sharing PrSn8 hexagonal bipyramids. There are a spread of Pr–Sn bond distances ranging from 3.08–3.23 Å. In the second Pr site, Pr is bonded to eight Sn atoms to form distorted edge-sharing PrSn8 hexagonal bipyramids. There are a spread of Pr–Sn bond distances ranging from 3.07–3.21 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are four shorter (2.79 Å) and two longer (2.87 Å) Mn–Sn bond lengths. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.77–2.87 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.74–2.87 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.77–2.87 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three Pr and six Mn atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Mn atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to three Pr and six Mn atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to six Mn atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to two equivalent Pr and six Mn atoms. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to one Pr and six Mn atoms. In the seventh Sn site, Sn is bonded in a 8-coordinate geometry to one Pr, six Mn, and one Sn atom. The Sn–Sn bond length is 3.02 Å. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to one Pr, six Mn, and one Sn atom. The Sn–Pr bond length is 3.07 Å. All Sn–Mn bond lengths are 2.87 Å. The Sn–Sn bond length is 3.02 Å. In the ninth Sn site, Sn is bonded in a 8-coordinate geometry to one Pr, six Mn, and one Sn atom. The Sn–Sn bond length is 3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(MnSn)6 by Materials Project

SmMn6Sn6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to eight Sn atoms to form distorted edge-sharing SmSn8 hexagonal bipyramids. There are a spread of Sm–Sn bond distances ranging from 3.02–3.20 Å. In the second Sm site, Sm is bonded to eight Sn atoms to form distorted edge-sharing SmSn8 hexagonal bipyramids. There are a spread of Sm–Sn bond distances ranging from 3.02–3.18 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are four shorter (2.76 Å) and two longer (2.85 Å) Mn–Sn bond lengths. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.75–2.85 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.72–2.85 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.75–2.84 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to one Sm, six Mn, and one Sn atom. The Sn–Sm bond length is 3.02 Å. There are four shorter (2.84 Å) and two longer (2.85 Å) Sn–Mn bond lengths. The Sn–Sn bond length is 3.01 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to three Sm and six Mn atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six Mn atoms. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to three Sm and six Mn atoms. In the fifth Sn site, Sn is bonded in a 6-coordinate geometry to six Mn atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to two equivalent Sm and six Mn atoms. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to one Sm and six Mn atoms. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to one Sm, six Mn, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the ninth Sn site, Sn is bonded in a 8-coordinate geometry to one Sm, six Mn, and one Sn atom. The Sn–Sn bond length is 3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb36Sn23 by Materials Project

Yb36Sn23 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are eight inequivalent Yb sites. In the first Yb site, Yb is bonded to six Sn atoms to form distorted YbSn6 octahedra that share an edgeedge with one YbSn6 octahedra and an edgeedge with one YbSn4 tetrahedra. There are a spread of Yb–Sn bond distances ranging from 3.35–3.47 Å. In the second Yb site, Yb is bonded to four Sn atoms to form YbSn4 tetrahedra that share an edgeedge with one YbSn6 octahedra and an edgeedge with one YbSn4 tetrahedra. There are two shorter (3.21 Å) and two longer (3.23 Å) Yb–Sn bond lengths. In the third Yb site, Yb is bonded to four Sn atoms to form distorted edge-sharing YbSn4 tetrahedra. There are two shorter (3.12 Å) and two longer (3.19 Å) Yb–Sn bond lengths. In the fourth Yb site, Yb is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.14–3.38 Å. In the fifth Yb site, Yb is bonded in a 4-coordinate geometry to four Sn atoms. There are two shorter (3.15 Å) and two longer (3.31 Å) Yb–Sn bond lengths. In the sixth Yb site, Yb is bonded in a 4-coordinate geometry to six Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.22–3.83 Å. In the seventh Yb site, Yb is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.21–3.58 Å. In the eighth Yb site, Yb is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.21–3.57 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Yb and one Sn atom. The Sn–Sn bond length is 3.12 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Yb atoms. In the third Sn site, Sn is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to eight Yb atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to ten Yb atoms. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to ten Yb atoms. In the seventh Sn site, Sn is bonded in a 10-coordinate geometry to eight Yb atoms. In the eighth Sn site, Sn is bonded in a 9-coordinate geometry to eight Yb and one Sn atom. The Sn–Sn bond length is 3.04 Å. In the ninth Sn site, Sn is bonded in a 9-coordinate geometry to eight Yb and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(FeSn)6 by Materials Project

ErFe6Sn6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Fe and eight Sn atoms to form distorted ErFe12Sn8 hexagonal bipyramids that share corners with four equivalent ErFe12Sn8 hexagonal bipyramids, faces with ten FeEr2Fe4Sn6 cuboctahedra, and faces with four ErFe12Sn8 hexagonal bipyramids. There are a spread of Er–Fe bond distances ranging from 3.45–3.56 Å. There are a spread of Er–Sn bond distances ranging from 3.02–3.16 Å. In the second Er site, Er is bonded to twelve Fe and eight Sn atoms to form distorted ErFe12Sn8 hexagonal bipyramids that share faces with fourteen FeEr2Fe4Sn6 cuboctahedra and faces with six ErFe12Sn8 hexagonal bipyramids. There are a spread of Er–Fe bond distances ranging from 3.45–3.50 Å. There are a spread of Er–Sn bond distances ranging from 3.02–3.15 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Er, four Fe, and six Sn atoms to form distorted FeEr2Fe4Sn6 cuboctahedra that share corners with four equivalent FeEr2Fe4Sn6 cuboctahedra, edges with two equivalent FeEr2Fe4Sn6 cuboctahedra, faces with four equivalent FeEr2Fe4Sn6 cuboctahedra, and faces with four equivalent ErFe12Sn8 hexagonal bipyramids. There are two shorter (2.70 Å) and two longer (2.71 Å) Fe–Fe bond lengths. There are a spread of Fe–Sn bond distances ranging from 2.71–2.83 Å. In the second Fe site, Fe is bonded to two equivalent Er, four Fe, and six Sn atoms to form distorted FeEr2Fe4Sn6 cuboctahedra that share corners with eight FeEr2Fe4Sn6 cuboctahedra, edges with five FeEr2Fe4Sn6 cuboctahedra, faces with seven FeEr2Fe4Sn6 cuboctahedra, and faces with four equivalent ErFe12Sn8 hexagonal bipyramids. There are two shorter (2.70 Å) and two longer (2.71 Å) Fe–Fe bond lengths. There are a spread of Fe–Sn bond distances ranging from 2.70–2.80 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, four Fe, and six Sn atoms. Both Fe–Fe bond lengths are 2.71 Å. There are a spread of Fe–Sn bond distances ranging from 2.68–2.82 Å. In the fourth Fe site, Fe is bonded to two equivalent Er, four Fe, and six Sn atoms to form distorted FeEr2Fe4Sn6 cuboctahedra that share corners with eight FeEr2Fe4Sn6 cuboctahedra, edges with five FeEr2Fe4Sn6 cuboctahedra, faces with five FeEr2Fe4Sn6 cuboctahedra, and faces with four ErFe12Sn8 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.68 Å. There are a spread of Fe–Sn bond distances ranging from 2.69–2.83 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Er, four Fe, and six Sn atoms. There are one shorter (2.69 Å) and one longer (2.72 Å) Fe–Fe bond lengths. There are a spread of Fe–Sn bond distances ranging from 2.69–2.82 Å. There are ten inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three Er and six Fe atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Fe atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to one Er and six Fe atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to six Fe atoms. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Er and six Fe atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to one Er, six Fe, and one Sn atom. The Sn–Sn bond length is 2.92 Å. In the seventh Sn site, Sn is bonded in a 8-coordinate geometry to one Er, six Fe, and one Sn atom. The Sn–Sn bond length is 2.92 Å. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to two equivalent Er and six Fe atoms. In the ninth Sn site, Sn is bonded in a 12-coordinate geometry to three Er and six Fe atoms. In the tenth Sn site, Sn is bonded in a 6-coordinate geometry to six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Sn3 by Materials Project

Ti2Sn3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.80–3.12 Å. In the second Ti site, Ti is bonded in a 11-coordinate geometry to seven Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.86–2.99 Å. In the third Ti site, Ti is bonded in a 11-coordinate geometry to seven Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.85–2.99 Å. In the fourth Ti site, Ti is bonded in a 11-coordinate geometry to seven Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.86–3.01 Å. In the fifth Ti site, Ti is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.80–3.11 Å. In the sixth Ti site, Ti is bonded in a 11-coordinate geometry to seven Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.86–3.00 Å. In the seventh Ti site, Ti is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.80–3.12 Å. In the eighth Ti site, Ti is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.80–3.12 Å. There are twelve inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the third Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the sixth Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the seventh Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the eighth Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the ninth Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the tenth Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the eleventh Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the twelfth Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Ca7Sn11 by Materials Project

Li5Ca7Sn11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to four Sn atoms to form LiSn4 tetrahedra that share corners with two equivalent LiSn4 tetrahedra, a cornercorner with one CaSn7 trigonal bipyramid, edges with two equivalent LiSn4 tetrahedra, and edges with two equivalent CaSn7 trigonal bipyramids. There are a spread of Li–Sn bond distances ranging from 2.81–2.88 Å. In the second Li site, Li is bonded in a 1-coordinate geometry to five Sn atoms. There are one shorter (2.87 Å) and four longer (2.99 Å) Li–Sn bond lengths. In the third Li site, Li is bonded in a 3-coordinate geometry to five Sn atoms. There are a spread of Li–Sn bond distances ranging from 2.87–3.35 Å. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded to seven Sn atoms to form distorted CaSn7 trigonal bipyramids that share a cornercorner with one LiSn4 tetrahedra, edges with two equivalent LiSn4 tetrahedra, and faces with two equivalent CaSn7 trigonal bipyramids. There are a spread of Ca–Sn bond distances ranging from 3.22–3.83 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.25–3.52 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.30–3.43 Å. In the fourth Ca site, Ca is bonded in a 10-coordinate geometry to ten Sn atoms. There are two shorter (3.32 Å) and eight longer (3.41 Å) Ca–Sn bond lengths. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to three Li, three Ca, and two Sn atoms. There are one shorter (2.85 Å) and one longer (2.93 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six Ca and two Sn atoms. The Sn–Sn bond length is 2.95 Å. In the third Sn site, Sn is bonded in a 10-coordinate geometry to two equivalent Li, six Ca, and two Sn atoms. There are one shorter (2.95 Å) and one longer (2.99 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to five Li, three Ca, and one Sn atom. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to one Li, six Ca, and two Sn atoms. The Sn–Sn bond length is 2.91 Å. In the sixth Sn site, Sn is bonded in a 1-coordinate geometry to one Li, six Ca, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn4Sb6S13 by Materials Project

Sn4Sb6S13 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Sn4Sb6S13 ribbon oriented in the (1, 0, 0) direction. there are eight inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.62–3.04 Å. In the second Sn+3.50+ site, Sn+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.56 Å) and one longer (2.74 Å) Sn–S bond lengths. In the third Sn+3.50+ site, Sn+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.61 Å) and one longer (2.80 Å) Sn–S bond lengths. In the fourth Sn+3.50+ site, Sn+3.50+ is bonded to five S2- atoms to form edge-sharing SnS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.73–2.84 Å. In the fifth Sn+3.50+ site, Sn+3.50+ is bonded to five S2- atoms to form edge-sharing SnS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.73–2.84 Å. In the sixth Sn+3.50+ site, Sn+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.61 Å) and one longer (2.80 Å) Sn–S bond lengths. In the seventh Sn+3.50+ site, Sn+3.50+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.62–3.04 Å. In the eighth Sn+3.50+ site, Sn+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.56 Å) and one longer (2.74 Å) Sn–S bond lengths. There are twelve inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.54 Å) and one longer (2.55 Å) Sb–S bond lengths. In the second Sb2+ site, Sb2+ is bonded in a 3-coordinate geometry to three S2- atoms. All Sb–S bond lengths are 2.54 Å. In the third Sb2+ site, Sb2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.45 Å) and two longer (2.60 Å) Sb–S bond lengths. In the fourth Sb2+ site, Sb2+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.52–2.79 Å. In the fifth Sb2+ site, Sb2+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.52–2.79 Å. In the sixth Sb2+ site, Sb2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.45 Å) and two longer (2.60 Å) Sb–S bond lengths. In the seventh Sb2+ site, Sb2+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.59–3.18 Å. In the eighth Sb2+ site, Sb2+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.52–2.81 Å. In the ninth Sb2+ site, Sb2+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.52–2.82 Å. In the tenth Sb2+ site, Sb2+ is bonded in a 5-coordinate geometry to three S2- atoms. There are one shorter (2.42 Å) and two longer (2.62 Å) Sb–S bond lengths. In the eleventh Sb2+ site, Sb2+ is bonded in a 5-coordinate geometry to three S2- atoms. There are one shorter (2.42 Å) and two longer (2.62 Å) Sb–S bond lengths. In the twelfth Sb2+ site, Sb2+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.59–3.18 Å. There are twenty-six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the second S2- site, S2- is bonded in an L-shaped geometry to two equivalent Sn+3.50+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Sn+3.50+ and two equivalent Sb2+ atoms. In the fourth S2- site, S2- is bonded in an L-shaped geometry to two equivalent Sn+3.50+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Sn+3.50+ and two equivalent Sb2+ atoms. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Sn+3.50+ and two equivalent Sb2+ atoms. In the seventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb2+ atoms. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Sn+3.50+ and one Sb2+ atom. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Sn+3.50+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sn+3.50+ and one Sb2+ atom. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to one Sn+3.50+ and two equivalent Sb2+ atoms. In the thirteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Sn+3.50+ and one Sb2+ atom. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the sixteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb2+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Sn+3.50+ and two equivalent Sb2+ atoms. In the eighteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Sn+3.50+ atoms. In the nineteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Sn+3.50+ and two equivalent Sb2+ atoms. In the twentieth S2- site, S2- is bonded in a water-like geometry to two equivalent Sb2+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Sn+3.50+ and two equivalent Sb2+ atoms. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sn+3.50+ and one Sb2+ atom. In the twenty-third S2- site, S2- is bonded in a water-like geometry to two equivalent Sb2+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Sn+3.50+ and two equivalent Sb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSnPd2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd14Zn43Sn3 by Materials Project

Nd14Zn43Sn3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are fourteen inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to fourteen Zn atoms. There are a spread of Nd–Zn bond distances ranging from 3.14–3.41 Å. In the second Nd site, Nd is bonded in a 11-coordinate geometry to twelve Zn and two equivalent Sn atoms. There are a spread of Nd–Zn bond distances ranging from 3.13–3.42 Å. Both Nd–Sn bond lengths are 3.31 Å. In the third Nd site, Nd is bonded in a 11-coordinate geometry to twelve Zn and two equivalent Sn atoms. There are a spread of Nd–Zn bond distances ranging from 3.13–3.44 Å. Both Nd–Sn bond lengths are 3.31 Å. In the fourth Nd site, Nd is bonded in a 11-coordinate geometry to twelve Zn and two equivalent Sn atoms. There are a spread of Nd–Zn bond distances ranging from 3.12–3.41 Å. Both Nd–Sn bond lengths are 3.31 Å. In the fifth Nd site, Nd is bonded in a 5-coordinate geometry to thirteen Zn and two equivalent Sn atoms. There are a spread of Nd–Zn bond distances ranging from 3.10–3.59 Å. Both Nd–Sn bond lengths are 3.29 Å. In the sixth Nd site, Nd is bonded in a 5-coordinate geometry to thirteen Zn and two equivalent Sn atoms. There are a spread of Nd–Zn bond distances ranging from 3.09–3.59 Å. Both Nd–Sn bond lengths are 3.28 Å. In the seventh Nd site, Nd is bonded in a 5-coordinate geometry to fifteen Zn atoms. There are a spread of Nd–Zn bond distances ranging from 3.09–3.61 Å. In the eighth Nd site, Nd is bonded in a 5-coordinate geometry to thirteen Zn and two equivalent Sn atoms. There are a spread of Nd–Zn bond distances ranging from 3.10–3.60 Å. Both Nd–Sn bond lengths are 3.29 Å. In the ninth Nd site, Nd is bonded in a 11-coordinate geometry to seventeen Zn atoms. There are a spread of Nd–Zn bond distances ranging from 3.11–3.45 Å. In the tenth Nd site, Nd is bonded in a 12-coordinate geometry to seventeen Zn atoms. There are a spread of Nd–Zn bond distances ranging from 3.12–3.45 Å. In the eleventh Nd site, Nd is bonded in a 4-coordinate geometry to seventeen Zn atoms. There are a spread of Nd–Zn bond distances ranging from 3.11–3.47 Å. In the twelfth Nd site, Nd is bonded in a 12-coordinate geometry to seventeen Zn atoms. There are a spread of Nd–Zn bond distances ranging from 3.10–3.45 Å. In the thirteenth Nd site, Nd is bonded in a 6-coordinate geometry to twelve Zn and two equivalent Sn atoms. There are a spread of Nd–Zn bond distances ranging from 3.11–3.61 Å. Both Nd–Sn bond lengths are 3.34 Å. In the fourteenth Nd site, Nd is bonded in a 6-coordinate geometry to ten Zn and four Sn atoms. There are a spread of Nd–Zn bond distances ranging from 3.11–3.61 Å. There are two shorter (3.33 Å) and two longer (3.35 Å) Nd–Sn bond lengths. There are forty-three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to five Nd and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.53–2.81 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to five Nd and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.53–2.78 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to five Nd and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.53–2.77 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to five Nd and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.53–2.77 Å. In the fifth Zn site, Zn is bonded in a distorted single-bond geometry to five Nd, six Zn, and one Sn atom. There are a spread of Zn–Zn bond distances ranging from 2.58–2.90 Å. The Zn–Sn bond length is 2.65 Å. In the sixth Zn site, Zn is bonded in a distorted single-bond geometry to five Nd, six Zn, and one Sn atom. There are a spread of Zn–Zn bond distances ranging from 2.58–2.90 Å. The Zn–Sn bond length is 2.65 Å. In the seventh Zn site, Zn is bonded to five Nd and seven Zn atoms to form distorted ZnNd5Zn7 cuboctahedra that share corners with six ZnNd4Zn8 cuboctahedra, an edgeedge with one ZnNd4Zn8 cuboctahedra, and faces with two equivalent ZnNd5Zn7 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.55–2.97 Å. In the eighth Zn site, Zn is bonded in a 1-coordinate geometry to five Nd, six Zn, and one Sn atom. There are a spread of Zn–Zn bond distances ranging from 2.59–2.90 Å. The Zn–Sn bond length is 2.66 Å. In the ninth Zn site, Zn is bonded in a 10-coordinate geometry to five Nd and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.79 Å. In the tenth Zn site, Zn is bonded in a 1-coordinate geometry to five Nd, four Zn, and one Sn atom. There are a spread of Zn–Zn bond distances ranging from 2.55–2.76 Å. The Zn–Sn bond length is 2.71 Å. In the eleventh Zn site, Zn is bonded in a 1-coordinate geometry to five Nd, four Zn, and one Sn atom. There are a spread of Zn–Zn bond distances ranging from 2.55–2.77 Å. The Zn–Sn bond length is 2.70 Å. In the twelfth Zn site, Zn is bonded in a 1-coordinate geometry to five Nd, four Zn, and one Sn atom. There are a spread of Zn–Zn bond distances ranging from 2.55–2.76 Å. The Zn–Sn bond length is 2.71 Å. In the thirteenth Zn site, Zn is bonded in a 10-coordinate geometry to five Nd and five Zn atoms. Both Zn–Zn bond lengths are 2.57 Å. In the fourteenth Zn site, Zn is bonded in a 10-coordinate geometry to five Nd and five Zn atoms. Both Zn–Zn bond lengths are 2.56 Å. In the fifteenth Zn site, Zn is bonded in a 10-coordinate geometry to five Nd and five Zn atoms. Both Zn–Zn bond lengths are 2.56 Å. In the sixteenth Zn site, Zn is bonded in a 10-coordinate geometry to five Nd and five Zn atoms. Both Zn–Zn bond lengths are 2.57 Å. In the seventeenth Zn site, Zn is bonded in a 10-coordinate geometry to five Nd and five Zn atoms. There are two shorter (2.57 Å) and one longer (2.58 Å) Zn–Zn bond lengths. In the eighteenth Zn site, Zn is bonded in a 1-coordinate geometry to five Nd, four Zn, and one Sn atom. Both Zn–Zn bond lengths are 2.53 Å. The Zn–Sn bond length is 2.69 Å. In the nineteenth Zn site, Zn is bonded in a 1-coordinate geometry to five Nd, four Zn, and one Sn atom. Both Zn–Zn bond lengths are 2.53 Å. The Zn–Sn bond length is 2.69 Å. In the twentieth Zn site, Zn is bonded in a 1-coordinate geometry to five Nd, four Zn, and one Sn atom. Both Zn–Zn bond lengths are 2.54 Å. The Zn–Sn bond length is 2.69 Å. In the twenty-first Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.68–2.87 Å. In the twenty-second Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.69–2.88 Å. In the twenty-third Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.68–2.88 Å. In the twenty-fourth Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.69–2.88 Å. In the twenty-fifth Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. The Zn–Zn bond length is 2.55 Å. In the twenty-sixth Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. The Zn–Zn bond length is 2.55 Å. In the twenty-seventh Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. The Zn–Zn bond length is 2.54 Å. In the twenty-eighth Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. The Zn–Zn bond length is 2.56 Å. In the twenty-ninth Zn site, Zn is bonded to four Nd and eight Zn atoms to form a mixture of distorted corner and face-sharing ZnNd4Zn8 cuboctahedra. There are two shorter (2.86 Å) and two longer (2.87 Å) Zn–Zn bond lengths. In the thirtieth Zn site, Zn is bonded to four Nd and eight Zn atoms to form a mixture of distorted corner and face-sharing ZnNd4Zn8 cuboctahedra. There are two shorter (2.86 Å) and two longer (2.87 Å) Zn–Zn bond lengths. In the thirty-first Zn site, Zn is bonded to four Nd and eight Zn atoms to form distorted ZnNd4Zn8 cuboctahedra that share corners with four ZnNd4Zn8 cuboctahedra, an edgeedge with one ZnNd5Zn7 cuboctahedra, and faces with five ZnNd4Zn8 cuboctahedra. There are two shorter (2.86 Å) and two longer (2.88 Å) Zn–Zn bond lengths. In the thirty-second Zn site, Zn is bonded to four Nd and eight Zn atoms to form a mixture of distorted corner and face-sharing ZnNd4Zn8 cuboctahedra. There are two shorter (2.86 Å) and two longer (2.87 Å) Zn–Zn bond lengths. In the thirty-third Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. There are one shorter (2.69 Å) and one longer (2.79 Å) Zn–Zn bond lengths. In the thirty-fourth Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. There are one shorter (2.69 Å) and one longer (2.78 Å) Zn–Zn bond lengths. In the thirty-fifth Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. There are one shorter (2.70 Å) and one longer (2.78 Å) Zn–Zn bond lengths. In the thirty-sixth Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. There are one shorter (2.69 Å) and one longer (2.77 Å) Zn–Zn bond lengths. In the thirty-seventh Zn site, Zn is bonded to four Nd and eight Zn atoms to form face-sharing ZnNd4Zn8 cuboctahedra. In the thirty-eighth Zn site, Zn is bonded to four Nd and eight Zn atoms to form ZnNd4Zn8 cuboctahedra that share corners with two equivalent ZnNd5Zn7 cuboctahedra and faces with six ZnNd4Zn8 cuboctahedra. In the thirty-ninth Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. In the fortieth Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. In the forty-first Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. In the forty-second Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. In the forty-third Zn site, Zn is bonded in a 9-coordinate geometry to six Nd and three Zn atoms. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Nd and three Zn atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Nd and three Zn atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to six Nd and three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In6Sn8S19 by Materials Project

In6Sn8S19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS6 octahedra, corners with two equivalent SnS6 octahedra, and edges with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 1–58°. There are a spread of In–S bond distances ranging from 2.64–2.74 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one SnS6 octahedra, corners with three InS6 octahedra, and edges with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. There are a spread of In–S bond distances ranging from 2.63–2.77 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.59–2.84 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.57–2.86 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with four SnS6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of In–S bond distances ranging from 2.60–2.69 Å. In the sixth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of In–S bond distances ranging from 2.61–2.71 Å. There are eight inequivalent Sn+2.50+ sites. In the first Sn+2.50+ site, Sn+2.50+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.72–2.76 Å. In the second Sn+2.50+ site, Sn+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.78–3.07 Å. In the third Sn+2.50+ site, Sn+2.50+ is bonded in a 5-coordinate geometry to three S2- atoms. There are one shorter (2.73 Å) and two longer (2.74 Å) Sn–S bond lengths. In the fourth Sn+2.50+ site, Sn+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.71–3.21 Å. In the fifth Sn+2.50+ site, Sn+2.50+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent InS6 octahedra, edges with two equivalent SnS6 octahedra, and edges with four InS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Sn–S bond distances ranging from 2.53–2.68 Å. In the sixth Sn+2.50+ site, Sn+2.50+ is bonded to six S2- atoms to form SnS6 octahedra that share a cornercorner with one InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Sn–S bond distances ranging from 2.59–2.65 Å. In the seventh Sn+2.50+ site, Sn+2.50+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.76–3.24 Å. In the eighth Sn+2.50+ site, Sn+2.50+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.78–3.25 Å. There are nineteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent In3+ and one Sn+2.50+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one In3+ and two equivalent Sn+2.50+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Sn+2.50+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three In3+ and one Sn+2.50+ atom. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two In3+ and two equivalent Sn+2.50+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent In3+ and one Sn+2.50+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Sn+2.50+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the eleventh S2- site, S2- is bonded to two equivalent In3+ and three Sn+2.50+ atoms to form distorted edge-sharing SIn2Sn3 trigonal bipyramids. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to three Sn+2.50+ atoms. In the thirteenth S2- site, S2- is bonded to two equivalent In3+ and two Sn+2.50+ atoms to form distorted SIn2Sn2 trigonal pyramids that share corners with two equivalent SIn6 octahedra, corners with two equivalent SIn2Sn2 trigonal pyramids, and an edgeedge with one SIn6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. In the fourteenth S2- site, S2- is bonded to two equivalent In3+ and two Sn+2.50+ atoms to form distorted SIn2Sn2 trigonal pyramids that share corners with two equivalent SIn6 octahedra, corners with two equivalent SIn2Sn2 trigonal pyramids, and an edgeedge with one SIn6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to five Sn+2.50+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to five Sn+2.50+ atoms. In the seventeenth S2- site, S2- is bonded to six In3+ atoms to form SIn6 octahedra that share corners with four SIn2Sn2 trigonal pyramids, edges with two equivalent SIn6 octahedra, and edges with two SIn2Sn2 trigonal pyramids. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to five Sn+2.50+ atoms. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to one In3+ and four Sn+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSn4 by Materials Project

InSn4 is Hg_xSn-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. In is bonded to four equivalent In and four Sn atoms to form InIn4Sn4 hexagonal bipyramids that share corners with four equivalent InIn4Sn4 hexagonal bipyramids, corners with four SnSn8 hexagonal bipyramids, edges with six equivalent InIn4Sn4 hexagonal bipyramids, and edges with eighteen SnIn2Sn6 hexagonal bipyramids. There are two shorter (3.05 Å) and two longer (3.19 Å) In–In bond lengths. All In–Sn bond lengths are 3.32 Å. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded to two equivalent In and six Sn atoms to form SnIn2Sn6 hexagonal bipyramids that share corners with eight SnIn2Sn6 hexagonal bipyramids, edges with eight equivalent InIn4Sn4 hexagonal bipyramids, and edges with sixteen SnIn2Sn6 hexagonal bipyramids. There are a spread of Sn–Sn bond distances ranging from 3.05–3.30 Å. In the second Sn site, Sn is bonded to eight Sn atoms to form SnSn8 hexagonal bipyramids that share corners with two equivalent InIn4Sn4 hexagonal bipyramids, corners with six SnSn8 hexagonal bipyramids, an edgeedge with one InIn4Sn4 hexagonal bipyramid, and edges with twenty-three SnIn2Sn6 hexagonal bipyramids. There are a spread of Sn–Sn bond distances ranging from 3.05–3.31 Å. In the third Sn site, Sn is bonded to eight Sn atoms to form SnSn8 hexagonal bipyramids that share corners with two equivalent InIn4Sn4 hexagonal bipyramids, corners with six SnIn2Sn6 hexagonal bipyramids, an edgeedge with one InIn4Sn4 hexagonal bipyramid, and edges with twenty-three SnIn2Sn6 hexagonal bipyramids. There are a spread of Sn–Sn bond distances ranging from 3.05–3.30 Å. In the fourth Sn site, Sn is bonded to two equivalent In and six Sn atoms to form SnIn2Sn6 hexagonal bipyramids that share corners with eight SnSn8 hexagonal bipyramids, edges with eight equivalent InIn4Sn4 hexagonal bipyramids, and edges with sixteen SnSn8 hexagonal bipyramids. Both Sn–In bond lengths are 3.32 Å. There are two shorter (3.05 Å) and two longer (3.19 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded to two equivalent In and six Sn atoms to form SnIn2Sn6 hexagonal bipyramids that share corners with eight SnIn2Sn6 hexagonal bipyramids, edges with eight equivalent InIn4Sn4 hexagonal bipyramids, and edges with sixteen SnIn2Sn6 hexagonal bipyramids. Both Sn–In bond lengths are 3.32 Å. There are a spread of Sn–Sn bond distances ranging from 3.05–3.30 Å. In the sixth Sn site, Sn is bonded to eight Sn atoms to form SnSn8 hexagonal bipyramids that share corners with two equivalent InIn4Sn4 hexagonal bipyramids, corners with six SnIn2Sn6 hexagonal bipyramids, an edgeedge with one InIn4Sn4 hexagonal bipyramid, and edges with twenty-three SnIn2Sn6 hexagonal bipyramids. There are a spread of Sn–Sn bond distances ranging from 3.05–3.31 Å. In the seventh Sn site, Sn is bonded to two equivalent In and six Sn atoms to form SnIn2Sn6 hexagonal bipyramids that share corners with eight SnIn2Sn6 hexagonal bipyramids, edges with eight equivalent InIn4Sn4 hexagonal bipyramids, and edges with sixteen SnIn2Sn6 hexagonal bipyramids. There are a spread of Sn–Sn bond distances ranging from 3.05–3.30 Å.

36 MATERIALS SCIENCE↗