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DOE OSTI2020

Materials Data on Ba(MgSn)2 by Materials Project

BaMg2Sn2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to eight Mg and eight Sn atoms. There are four shorter (3.75 Å) and four longer (3.98 Å) Ba–Mg bond lengths. There are four shorter (3.81 Å) and four longer (3.85 Å) Ba–Sn bond lengths. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Mg and eight Sn atoms. There are four shorter (3.91 Å) and four longer (4.01 Å) Ba–Mg bond lengths. There are four shorter (3.76 Å) and four longer (3.82 Å) Ba–Sn bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to four Ba and four Sn atoms to form MgBa4Sn4 tetrahedra that share corners with six equivalent MgBa4Sn4 tetrahedra, corners with six equivalent SnBa4Mg4 tetrahedra, an edgeedge with one SnBa4Mg4 tetrahedra, edges with five MgBa4Sn4 tetrahedra, and faces with four equivalent MgBa4Sn4 tetrahedra. There are two shorter (2.95 Å) and two longer (2.97 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded to four equivalent Ba and four equivalent Sn atoms to form a mixture of edge, corner, and face-sharing MgBa4Sn4 tetrahedra. All Mg–Sn bond lengths are 2.95 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to four equivalent Ba and five Sn atoms. There are one shorter (2.85 Å) and four longer (2.95 Å) Mg–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ba and five Mg atoms. In the second Sn site, Sn is bonded to four equivalent Ba and four equivalent Mg atoms to form distorted SnBa4Mg4 tetrahedra that share corners with twelve equivalent MgBa4Sn4 tetrahedra, edges with two equivalent MgBa4Sn4 tetrahedra, edges with four equivalent SnBa4Mg4 tetrahedra, and faces with four equivalent SnBa4Mg4 tetrahedra. In the third Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ba, four equivalent Mg, and one Sn atom. The Sn–Sn bond length is 2.92 Å. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ba, four equivalent Mg, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCaSn by Materials Project

LiCaSn crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to three equivalent Ca and four Sn atoms. All Li–Ca bond lengths are 3.21 Å. There are three shorter (2.89 Å) and one longer (3.29 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a trigonal planar geometry to six Ca and three equivalent Sn atoms. There are three shorter (3.28 Å) and three longer (3.46 Å) Li–Ca bond lengths. All Li–Sn bond lengths are 2.85 Å. In the third Li site, Li is bonded in a 3-coordinate geometry to three equivalent Ca and four Sn atoms. All Li–Ca bond lengths are 3.19 Å. There are three shorter (2.89 Å) and one longer (3.25 Å) Li–Sn bond lengths. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six Li, two Ca, and six Sn atoms. There are one shorter (3.59 Å) and one longer (3.61 Å) Ca–Ca bond lengths. There are three shorter (3.37 Å) and three longer (3.47 Å) Ca–Sn bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Li, two Ca, and six Sn atoms. The Ca–Ca bond length is 3.58 Å. There are three shorter (3.37 Å) and three longer (3.45 Å) Ca–Sn bond lengths. In the third Ca site, Ca is bonded in a 6-coordinate geometry to two Ca and six Sn atoms. There are three shorter (3.27 Å) and three longer (3.28 Å) Ca–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Li, six Ca, and one Sn atom. The Sn–Sn bond length is 3.24 Å. In the second Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Li, six Ca, and one Sn atom. In the third Sn site, Sn is bonded in a 3-coordinate geometry to five Li and six Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSnAu by Materials Project

SrAuSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.32–3.53 Å. There are a spread of Sr–Sn bond distances ranging from 3.39–3.57 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.49–3.62 Å. There are a spread of Sr–Sn bond distances ranging from 3.37–3.46 Å. In the third Sr site, Sr is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.34–3.46 Å. There are a spread of Sr–Sn bond distances ranging from 3.50–3.60 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to six Sr and three Sn atoms. There are one shorter (2.83 Å) and two longer (2.84 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 9-coordinate geometry to six Sr and three equivalent Sn atoms. There are two shorter (2.84 Å) and one longer (2.87 Å) Au–Sn bond lengths. In the third Au site, Au is bonded in a 10-coordinate geometry to six Sr and four Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.83–3.16 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Sr and four Au atoms. In the second Sn site, Sn is bonded in a 3-coordinate geometry to six Sr, three Au, and one Sn atom. The Sn–Sn bond length is 3.07 Å. In the third Sn site, Sn is bonded in a 3-coordinate geometry to six Sr, three equivalent Au, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Cu2Sn7 by Materials Project

Ca6Cu2Sn7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to two equivalent Cu and eight Sn atoms. Both Ca–Cu bond lengths are 3.22 Å. There are a spread of Ca–Sn bond distances ranging from 3.32–3.51 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to two equivalent Cu and six Sn atoms. Both Ca–Cu bond lengths are 3.18 Å. There are a spread of Ca–Sn bond distances ranging from 3.29–3.37 Å. In the third 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 3.25–3.41 Å. Cu is bonded in a 9-coordinate geometry to four Ca and five Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.64–2.80 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to five Ca and three equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca, one Cu, and one Sn atom. The Sn–Sn bond length is 2.92 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca and two Sn atoms. The Sn–Sn bond length is 2.94 Å. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to four equivalent Ca and two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2NiSn4 by Materials Project

Sm2NiSn4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to three equivalent Ni and ten Sn atoms. There are two shorter (3.52 Å) and one longer (3.59 Å) Sm–Ni bond lengths. There are a spread of Sm–Sn bond distances ranging from 3.28–3.71 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to two equivalent Ni and ten Sn atoms. Both Sm–Ni bond lengths are 3.36 Å. There are a spread of Sm–Sn bond distances ranging from 3.25–3.70 Å. Ni is bonded in a 10-coordinate geometry to five Sm and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.63 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four Sm, one Ni, and four Sn atoms. There are two shorter (3.01 Å) and two longer (3.26 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 7-coordinate geometry to four Sm, three equivalent Ni, and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Sm and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.99 Å. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to six Sm, one Ni, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Sn9O13 by Materials Project

Zn2Sn9O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Zn2Sn9O13 sheet oriented in the (0, 1, -1) direction. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three SnO6 octahedra and edges with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Zn–O bond distances ranging from 2.02–2.48 Å. There are five inequivalent Sn+2.44+ sites. In the first Sn+2.44+ site, Sn+2.44+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent ZnO5 trigonal bipyramids and edges with two equivalent SnO6 octahedra. There are four shorter (2.09 Å) and two longer (2.10 Å) Sn–O bond lengths. In the second Sn+2.44+ site, Sn+2.44+ is bonded in a bent 120 degrees geometry to two O2- atoms. There are one shorter (2.18 Å) and one longer (2.36 Å) Sn–O bond lengths. In the third Sn+2.44+ site, Sn+2.44+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.08–2.18 Å. In the fourth Sn+2.44+ site, Sn+2.44+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sn–O bond distances ranging from 2.01–2.16 Å. In the fifth Sn+2.44+ site, Sn+2.44+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.15 Å) and one longer (2.21 Å) Sn–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Sn+2.44+ atoms. In the second O2- site, O2- is bonded to two equivalent Zn2+ and two Sn+2.44+ atoms to form corner-sharing OZn2Sn2 tetrahedra. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn+2.44+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn+2.44+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Zn2+ and one Sn+2.44+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Zn2+ and three Sn+2.44+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn+2.44+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Sn7 by Materials Project

Tb3Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Sn atoms to form a mixture of corner and face-sharing TbSn12 cuboctahedra. There are four shorter (3.18 Å) and eight longer (3.37 Å) Tb–Sn bond lengths. 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 3.24–3.45 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a square co-planar geometry to four equivalent Tb and eight Sn atoms. All Sn–Sn bond lengths are 3.37 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Tb and six Sn atoms. All Sn–Sn bond lengths are 3.18 Å. In the third Sn site, Sn is bonded in a 10-coordinate geometry to four Tb and six Sn atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Tb and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.02 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAgSn by Materials Project

CaAgSn crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six Ag and six Sn atoms to form a mixture of distorted face and edge-sharing CaAg6Sn6 cuboctahedra. There are three shorter (3.23 Å) and three longer (3.32 Å) Ca–Ag bond lengths. There are three shorter (3.38 Å) and three longer (3.46 Å) Ca–Sn bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Ag and six Sn atoms. There are three shorter (3.49 Å) and three longer (3.51 Å) Ca–Ag bond lengths. There are three shorter (3.23 Å) and three longer (3.25 Å) Ca–Sn bond lengths. In the third Ca site, Ca is bonded to six Ag and six Sn atoms to form a mixture of distorted face and edge-sharing CaAg6Sn6 cuboctahedra. There are three shorter (3.21 Å) and three longer (3.41 Å) Ca–Ag bond lengths. There are three shorter (3.34 Å) and three longer (3.48 Å) Ca–Sn bond lengths. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to six Ca and three equivalent Sn atoms. All Ag–Sn bond lengths are 2.81 Å. In the second Ag site, Ag is bonded in a 9-coordinate geometry to six Ca and four Sn atoms. There are three shorter (2.84 Å) and one longer (3.48 Å) Ag–Sn bond lengths. In the third Ag site, Ag is bonded in a 10-coordinate geometry to six Ca and four Sn atoms. There are three shorter (2.85 Å) and one longer (3.39 Å) Ag–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Ca, three equivalent Ag, and one Sn atom. The Sn–Sn bond length is 3.25 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Ca, three equivalent Ag, and one Sn atom. In the third Sn site, Sn is bonded in a 11-coordinate geometry to six Ca and five Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMn4(FeSn3)2 by Materials Project

ErMn4(FeSn3)2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Er is bonded to four equivalent Fe and eight Sn atoms to form a mixture of distorted edge and face-sharing ErFe4Sn8 hexagonal bipyramids. All Er–Fe bond lengths are 3.53 Å. There are two shorter (3.02 Å) and six longer (3.15 Å) Er–Sn bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to four equivalent Fe and six Sn atoms. All Mn–Fe bond lengths are 2.73 Å. There are a spread of Mn–Sn bond distances ranging from 2.74–2.84 Å. 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 2.73–2.84 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 2.74–2.83 Å. Fe is bonded in a 12-coordinate geometry to two equivalent Er, two equivalent Mn, two equivalent Fe, and six Sn atoms. Both Fe–Fe bond lengths are 2.72 Å. There are a spread of Fe–Sn bond distances ranging from 2.73–2.84 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Er, four Mn, and two equivalent Fe atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to four Mn and two equivalent Fe atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to one Er, two equivalent Mn, four equivalent Fe, and one Sn atom. The Sn–Sn bond length is 3.00 Å. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to one Er, six Mn, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2NiSn4 by Materials Project

Ce2NiSn4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.25–3.42 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All Ce–Ni bond lengths are 3.52 Å. There are a spread of Ce–Sn bond distances ranging from 3.35–3.69 Å. Ni is bonded in a 5-coordinate geometry to four equivalent Ce and five Sn atoms. There are one shorter (2.49 Å) and four longer (2.55 Å) Ni–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Ce, two equivalent Ni, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.19 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Ce, two equivalent Ni, and four equivalent Sn atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to six Ce, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.95 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Ce and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMn2(Fe2Sn3)2 by Materials Project

ErMn2(Fe2Sn3)2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Er is bonded to six Fe and eight Sn atoms to form distorted ErFe6Sn8 hexagonal bipyramids that share faces with twelve FeEr2Fe4Sn6 cuboctahedra and faces with six equivalent ErFe6Sn8 hexagonal bipyramids. There are four shorter (3.51 Å) and two longer (3.52 Å) Er–Fe bond lengths. There are a spread of Er–Sn bond distances ranging from 3.03–3.14 Å. Mn is bonded in a 12-coordinate geometry to two equivalent Fe and six Sn atoms. Both Mn–Fe bond lengths are 2.71 Å. There are a spread of Mn–Sn bond distances ranging from 2.72–2.83 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to four equivalent Mn and six Sn atoms. There are a spread of Fe–Sn bond distances ranging from 2.71–2.84 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 four equivalent FeEr2Fe4Sn6 cuboctahedra, edges with two equivalent FeEr2Fe4Sn6 cuboctahedra, faces with eight FeEr2Fe4Sn6 cuboctahedra, and faces with four equivalent ErFe6Sn8 hexagonal bipyramids. There are two shorter (2.71 Å) and two longer (2.73 Å) Fe–Fe bond lengths. There are a spread of Fe–Sn bond distances ranging from 2.72–2.83 Å. In the third Fe site, Fe is bonded to two equivalent Er, four equivalent 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 eight equivalent FeEr2Fe4Sn6 cuboctahedra, and faces with four equivalent ErFe6Sn8 hexagonal bipyramids. There are a spread of Fe–Sn bond distances ranging from 2.72–2.84 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to one Er, four equivalent Mn, two equivalent Fe, and one Sn atom. The Sn–Sn bond length is 2.94 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to one Er, six Fe, and one Sn atom. In the third Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Mn and four Fe atoms. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Er, two equivalent Mn, and four Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Sn7 by Materials Project

Ho3Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Sn atoms to form a mixture of corner and face-sharing HoSn12 cuboctahedra. There are four shorter (3.14 Å) and eight longer (3.40 Å) Ho–Sn bond lengths. In the second Ho site, Ho is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.19–3.47 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a square co-planar geometry to four equivalent Ho and eight Sn atoms. There are four shorter (3.38 Å) and four longer (3.42 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Ho and six Sn atoms. All Sn–Sn bond lengths are 3.14 Å. In the third Sn site, Sn is bonded in a 10-coordinate geometry to four Ho and six Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Ho and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.03 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmNiSn4 by Materials Project

TmNiSn4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Tm is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Tm–Sn bond distances ranging from 3.20–3.42 Å. Ni is bonded in a distorted body-centered cubic geometry to one Ni and eight Sn atoms. The Ni–Ni bond length is 2.86 Å. There are a spread of Ni–Sn bond distances ranging from 2.62–2.79 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Ni, and five Sn atoms. There are one shorter (3.06 Å) and four longer (3.15 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Tm and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.98 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Ni, and four equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ni atoms. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ni and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn8Sn5 by Materials Project

Mn8Sn5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Mn sites. In the first Mn site, Mn is bonded to six Mn and five Sn atoms to form distorted MnMn6Sn5 trigonal bipyramids that share corners with four MnMn6Sn6 cuboctahedra, corners with six MnMn6Sn5 trigonal bipyramids, edges with two equivalent MnMn6Sn6 cuboctahedra, faces with two equivalent MnMn6Sn6 cuboctahedra, and faces with five MnMn6Sn5 trigonal bipyramids. There are a spread of Mn–Mn bond distances ranging from 2.78–2.81 Å. There are a spread of Mn–Sn bond distances ranging from 2.62–2.73 Å. In the second Mn site, Mn is bonded in a 11-coordinate geometry to five Mn and six Sn atoms. There are a spread of Mn–Mn bond distances ranging from 2.66–2.81 Å. There are a spread of Mn–Sn bond distances ranging from 2.69–2.97 Å. In the third Mn site, Mn is bonded to six Mn and five Sn atoms to form distorted MnMn6Sn5 trigonal bipyramids that share corners with four equivalent MnMn6Sn6 cuboctahedra, corners with six MnMn6Sn5 trigonal bipyramids, edges with four MnMn6Sn6 cuboctahedra, faces with four MnMn6Sn6 cuboctahedra, and faces with six MnMn6Sn5 trigonal bipyramids. There are two shorter (2.76 Å) and two longer (2.86 Å) Mn–Mn bond lengths. There are a spread of Mn–Sn bond distances ranging from 2.64–2.74 Å. In the fourth Mn site, Mn is bonded to six Mn and six Sn atoms to form distorted MnMn6Sn6 cuboctahedra that share corners with four MnMn6Sn6 cuboctahedra, corners with four MnMn6Sn5 trigonal bipyramids, edges with six equivalent MnMn6Sn6 cuboctahedra, edges with four MnMn6Sn5 trigonal bipyramids, faces with six MnMn6Sn6 cuboctahedra, and faces with four MnMn6Sn5 trigonal bipyramids. There are two shorter (2.73 Å) and two longer (2.86 Å) Mn–Mn bond lengths. There are a spread of Mn–Sn bond distances ranging from 2.72–3.15 Å. In the fifth Mn site, Mn is bonded to six Mn and five Sn atoms to form distorted MnMn6Sn5 trigonal bipyramids that share corners with two equivalent MnMn6Sn6 cuboctahedra, corners with six MnMn6Sn5 trigonal bipyramids, edges with six MnMn6Sn6 cuboctahedra, faces with six MnMn6Sn6 cuboctahedra, and faces with seven MnMn6Sn5 trigonal bipyramids. There are two shorter (2.78 Å) and two longer (2.83 Å) Mn–Mn bond lengths. There are a spread of Mn–Sn bond distances ranging from 2.63–2.74 Å. In the sixth Mn site, Mn is bonded to six Mn and six Sn atoms to form distorted MnMn6Sn6 cuboctahedra that share corners with three MnMn6Sn6 cuboctahedra, corners with three MnMn6Sn5 trigonal bipyramids, edges with five MnMn6Sn6 cuboctahedra, edges with four MnMn6Sn5 trigonal bipyramids, faces with five MnMn6Sn6 cuboctahedra, and faces with four MnMn6Sn5 trigonal bipyramids. Both Mn–Mn bond lengths are 2.73 Å. There are a spread of Mn–Sn bond distances ranging from 2.79–2.97 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to ten Mn atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Mn atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to eight Mn atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Mn atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to ten Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti8InCo3NiSn3 by Materials Project

Ti8Co3NiInSn3 is Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are eight inequivalent Ti sites. In the first Ti site, Ti is bonded in a body-centered cubic geometry to four Co and four Sn atoms. There are one shorter (2.68 Å) and three longer (2.75 Å) Ti–Co bond lengths. There are one shorter (2.75 Å) and three longer (2.77 Å) Ti–Sn bond lengths. In the second Ti site, Ti is bonded in a 8-coordinate geometry to three equivalent Co, one Ni, and four Sn atoms. All Ti–Co bond lengths are 2.82 Å. The Ti–Ni bond length is 3.17 Å. There are three shorter (2.76 Å) and one longer (2.80 Å) Ti–Sn bond lengths. In the third Ti site, Ti is bonded in a distorted body-centered cubic geometry to one Co, three equivalent Ni, three equivalent In, and one Sn atom. The Ti–Co bond length is 2.65 Å. All Ti–Ni bond lengths are 2.66 Å. All Ti–In bond lengths are 2.76 Å. The Ti–Sn bond length is 2.76 Å. In the fourth Ti site, Ti is bonded in a body-centered cubic geometry to four Co, one In, and three equivalent Sn atoms. There are three shorter (2.82 Å) and one longer (2.86 Å) Ti–Co bond lengths. The Ti–In bond length is 2.81 Å. All Ti–Sn bond lengths are 2.79 Å. In the fifth Ti site, Ti is bonded in a body-centered cubic geometry to four Co and four Sn atoms. There are one shorter (2.69 Å) and three longer (2.75 Å) Ti–Co bond lengths. There are three shorter (2.77 Å) and one longer (2.78 Å) Ti–Sn bond lengths. In the sixth Ti site, Ti is bonded in a distorted body-centered cubic geometry to one Co, three equivalent Ni, one In, and three equivalent Sn atoms. The Ti–Co bond length is 2.77 Å. All Ti–Ni bond lengths are 2.99 Å. The Ti–In bond length is 2.81 Å. All Ti–Sn bond lengths are 2.75 Å. In the seventh Ti site, Ti is bonded in a distorted body-centered cubic geometry to three equivalent Co, one Ni, three equivalent In, and one Sn atom. All Ti–Co bond lengths are 2.72 Å. The Ti–Ni bond length is 2.37 Å. All Ti–In bond lengths are 2.80 Å. The Ti–Sn bond length is 2.76 Å. In the eighth Ti site, Ti is bonded in a body-centered cubic geometry to four Co and four Sn atoms. There are three shorter (2.81 Å) and one longer (2.88 Å) Ti–Co bond lengths. There are three shorter (2.76 Å) and one longer (2.80 Å) Ti–Sn bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted body-centered cubic geometry to eight Ti and three equivalent In atoms. All Co–In bond lengths are 3.16 Å. In the second Co site, Co is bonded in a distorted body-centered cubic geometry to eight Ti atoms. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to eight Ti atoms. Ni is bonded in a 1-coordinate geometry to eight Ti and three equivalent In atoms. All Ni–In bond lengths are 2.95 Å. In is bonded in a 8-coordinate geometry to eight Ti, three equivalent Co, and three equivalent Ni atoms. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to eight Ti atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Ti atoms. In the third Sn site, Sn is bonded in a body-centered cubic geometry to eight Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2(CuSn2)3 by Materials Project

Pr2(CuSn2)3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Cu and eight Sn atoms to form a mixture of corner and face-sharing PrCu4Sn8 cuboctahedra. All Pr–Cu bond lengths are 3.27 Å. There are four shorter (3.30 Å) and four longer (3.36 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.40 Å) and four longer (3.43 Å) Pr–Cu bond lengths. There are four shorter (3.39 Å) and four longer (3.54 Å) Pr–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four Pr and four Sn atoms. There are two shorter (2.62 Å) and two longer (2.69 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Pr and five Sn atoms. There are one shorter (2.52 Å) and four longer (2.65 Å) Cu–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Cu, and five Sn atoms. There are one shorter (2.93 Å) and four longer (3.17 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Pr and five Sn atoms. All Sn–Sn bond lengths are 3.17 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Pr and five Cu atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Sn5Au6 by Materials Project

Nd3Au6Sn5 is beta Plutonium-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to eight Au and six Sn atoms. There are a spread of Nd–Au bond distances ranging from 3.43–3.74 Å. There are four shorter (3.47 Å) and two longer (3.51 Å) Nd–Sn bond lengths. In the second Nd site, Nd is bonded in a 10-coordinate geometry to seven Au and seven Sn atoms. There are a spread of Nd–Au bond distances ranging from 3.24–3.65 Å. There are a spread of Nd–Sn bond distances ranging from 3.36–3.71 Å. There are four inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to four Nd, two equivalent Au, and four Sn atoms. Both Au–Au bond lengths are 3.04 Å. There are a spread of Au–Sn bond distances ranging from 2.77–2.89 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to four Nd, four equivalent Au, and four Sn atoms. There are two shorter (2.79 Å) and two longer (3.03 Å) Au–Sn bond lengths. In the third Au site, Au is bonded in a 4-coordinate geometry to four Nd, one Au, and four Sn atoms. The Au–Au bond length is 2.92 Å. There are a spread of Au–Sn bond distances ranging from 2.68–2.91 Å. In the fourth Au site, Au is bonded in a 10-coordinate geometry to two equivalent Nd, two equivalent Au, and six Sn atoms. There are four shorter (3.07 Å) and two longer (3.15 Å) Au–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Nd, five Au, and one Sn atom. The Sn–Sn bond length is 3.23 Å. In the second Sn site, Sn is bonded in a 5-coordinate geometry to four Nd and five Au atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Nd, six Au, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbNiSn4 by Materials Project

TbNiSn4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.22–3.47 Å. Ni is bonded in a distorted body-centered cubic geometry to eight Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.65–2.79 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Ni, and five Sn atoms. There are one shorter (3.09 Å) and four longer (3.17 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Tb and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.01 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Ni, and four equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ni atoms. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ni and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗