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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↗
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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↗
DOE OSTI2020

Materials Data on Ce3Sn5Au6 by Materials Project

Ce3Au6Sn5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to eight Au and six Sn atoms. There are a spread of Ce–Au bond distances ranging from 3.40–3.72 Å. There are two shorter (3.46 Å) and four longer (3.47 Å) Ce–Sn bond lengths. In the second Ce site, Ce is bonded in a 1-coordinate geometry to eight Au and eight Sn atoms. There are a spread of Ce–Au bond distances ranging from 3.22–3.84 Å. There are a spread of Ce–Sn bond distances ranging from 3.38–3.77 Å. There are four inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to four Ce, two equivalent Au, and four Sn atoms. Both Au–Au bond lengths are 3.09 Å. There are a spread of Au–Sn bond distances ranging from 2.77–2.88 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to four Ce, four equivalent Au, and four Sn atoms. There are two shorter (2.78 Å) and two longer (3.00 Å) Au–Sn bond lengths. In the third Au site, Au is bonded in a 4-coordinate geometry to five Ce, one Au, and four Sn atoms. The Au–Au bond length is 2.90 Å. There are a spread of Au–Sn bond distances ranging from 2.67–2.88 Å. In the fourth Au site, Au is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Au, and six Sn atoms. There are four shorter (3.05 Å) and two longer (3.22 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 Ce, five Au, and one Sn atom. The Sn–Sn bond length is 3.25 Å. In the second Sn site, Sn is bonded in a 5-coordinate geometry to five Ce and five Au atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ce, six Au, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr5NiSn12 by Materials Project

NiCr5Sn12 is Khatyrkite-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Cr and eight Sn atoms. Both Cr–Cr bond lengths are 2.76 Å. There are a spread of Cr–Sn bond distances ranging from 2.77–2.88 Å. In the second Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Cr and eight Sn atoms. There are a spread of Cr–Sn bond distances ranging from 2.79–2.87 Å. In the third Cr site, Cr is bonded in a distorted q6 geometry to two equivalent Ni and eight Sn atoms. Both Cr–Ni bond lengths are 2.77 Å. There are four shorter (2.75 Å) and four longer (2.86 Å) Cr–Sn bond lengths. Ni is bonded in a distorted q6 geometry to two equivalent Cr and eight Sn atoms. There are four shorter (2.75 Å) and four longer (2.86 Å) Ni–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to three Cr and one Ni atom. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Cr atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Cr, two equivalent Ni, and three Sn atoms. There are one shorter (3.04 Å) and two longer (3.14 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four Cr and one Sn atom. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four Cr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on La2NiSn4 by Materials Project

La2NiSn4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first 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 3.31–3.58 Å. In the second La site, La is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. There are two shorter (3.52 Å) and two longer (3.55 Å) La–Ni bond lengths. There are a spread of La–Sn bond distances ranging from 3.37–3.67 Å. 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. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six La, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.92 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six La and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to four La, two equivalent Ni, and four equivalent Sn atoms. There are two shorter (3.20 Å) and two longer (3.22 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to four La, two equivalent Ni, and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Sn12Pt11 by Materials Project

Sr6Pt11Sn12 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to eight Pt and nine Sn atoms. There are a spread of Sr–Pt bond distances ranging from 3.37–3.72 Å. There are a spread of Sr–Sn bond distances ranging from 3.50–3.76 Å. In the second Sr site, Sr is bonded in a 1-coordinate geometry to seven Pt and nine Sn atoms. There are a spread of Sr–Pt bond distances ranging from 3.29–3.61 Å. There are a spread of Sr–Sn bond distances ranging from 3.49–3.78 Å. There are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four Sr and five Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.70–2.74 Å. In the second Pt site, Pt is bonded in a 6-coordinate geometry to four Sr, one Pt, and four Sn atoms. The Pt–Pt bond length is 2.99 Å. There are two shorter (2.68 Å) and two longer (2.74 Å) Pt–Sn bond lengths. In the third Pt site, Pt is bonded in a 4-coordinate geometry to four Sr and four Sn atoms. There are two shorter (2.70 Å) and two longer (2.72 Å) Pt–Sn bond lengths. In the fourth Pt site, Pt is bonded in a 10-coordinate geometry to four equivalent Sr, two equivalent Pt, and four equivalent Sn atoms. All Pt–Sn bond lengths are 2.70 Å. In the fifth Pt site, Pt is bonded in a 9-coordinate geometry to four Sr and five Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.70–2.76 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to five Sr and five Pt atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent Pt atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to five Sr and four Pt atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four Sr and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2(Sn2Au)3 by Materials Project

Pr2Au3Sn6 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 Au and eight Sn atoms to form a mixture of face and corner-sharing PrSn8Au4 cuboctahedra. All Pr–Au bond lengths are 3.37 Å. There are four shorter (3.31 Å) and four longer (3.37 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to eight Au and eight Sn atoms. There are four shorter (3.52 Å) and four longer (3.59 Å) Pr–Au bond lengths. There are four shorter (3.47 Å) and four longer (3.77 Å) Pr–Sn bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to four Pr and four Sn atoms. There are two shorter (2.75 Å) and two longer (2.90 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 9-coordinate geometry to four equivalent Pr and five Sn atoms. There are one shorter (2.63 Å) and four longer (2.80 Å) Au–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted water-like geometry to two equivalent Pr, two equivalent Au, and one Sn atom. The Sn–Sn bond length is 2.94 Å. 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 3.24 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Pr and five Au atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Sn7 by Materials Project

Er3Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Sn atoms to form a mixture of corner and face-sharing ErSn12 cuboctahedra. There are a spread of Er–Sn bond distances ranging from 3.12–3.40 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.17–3.44 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a square co-planar geometry to four equivalent Er and eight Sn atoms. There are four shorter (3.38 Å) and four longer (3.40 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Er and six Sn atoms. All Sn–Sn bond lengths are 3.12 Å. In the third Sn site, Sn is bonded in a 10-coordinate geometry to four Er and six Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Er and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.03 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(FeSn)6 by Materials Project

TbFe6Sn6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded to twelve Fe and eight Sn atoms to form distorted TbFe12Sn8 hexagonal bipyramids that share corners with four equivalent TbFe12Sn8 hexagonal bipyramids, faces with twenty-four FeTb2Fe4Sn6 cuboctahedra, and faces with four equivalent TbFe12Sn8 hexagonal bipyramids. There are a spread of Tb–Fe bond distances ranging from 3.48–3.53 Å. There are a spread of Tb–Sn bond distances ranging from 3.03–3.18 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb, four Fe, and six Sn atoms to form distorted FeTb2Fe4Sn6 cuboctahedra that share corners with fourteen FeTb2Fe4Sn6 cuboctahedra, edges with six FeTb2Fe4Sn6 cuboctahedra, faces with ten FeTb2Fe4Sn6 cuboctahedra, and faces with four equivalent TbFe12Sn8 hexagonal bipyramids. There are two shorter (2.71 Å) and two longer (2.72 Å) Fe–Fe bond lengths. There are a spread of Fe–Sn bond distances ranging from 2.72–2.83 Å. In the second Fe site, Fe is bonded to two equivalent Tb, four Fe, and six Sn atoms to form distorted FeTb2Fe4Sn6 cuboctahedra that share corners with fourteen FeTb2Fe4Sn6 cuboctahedra, edges with seven FeTb2Fe4Sn6 cuboctahedra, faces with nine FeTb2Fe4Sn6 cuboctahedra, and faces with four equivalent TbFe12Sn8 hexagonal bipyramids. There are two shorter (2.71 Å) and two longer (2.72 Å) Fe–Fe bond lengths. There are a spread of Fe–Sn bond distances ranging from 2.71–2.82 Å. In the third Fe site, Fe is bonded to two equivalent Tb, four Fe, and six Sn atoms to form distorted FeTb2Fe4Sn6 cuboctahedra that share corners with fourteen FeTb2Fe4Sn6 cuboctahedra, edges with seven FeTb2Fe4Sn6 cuboctahedra, faces with nine FeTb2Fe4Sn6 cuboctahedra, and faces with four equivalent TbFe12Sn8 hexagonal bipyramids. There are a spread of Fe–Sn bond distances ranging from 2.71–2.83 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to two equivalent Tb and six Fe atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to one Tb and six Fe atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to one Tb, six Fe, and one Sn atom. The Sn–Sn bond length is 2.93 Å. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Tb and six Fe atoms. In the fifth Sn site, Sn is bonded in a 6-coordinate geometry to six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7Ni4Sn13 by Materials Project

Ca7Ni4Sn13 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 11-coordinate geometry to two equivalent Ni and nine Sn atoms. Both Ca–Ni bond lengths are 3.44 Å. There are a spread of Ca–Sn bond distances ranging from 3.21–3.54 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to four equivalent Ni and twelve Sn atoms. All Ca–Ni bond lengths are 3.40 Å. There are eight shorter (3.29 Å) and four longer (3.44 Å) Ca–Sn bond lengths. In the third Ca site, Ca is bonded in a 4-coordinate geometry to ten Sn atoms. There are four shorter (3.37 Å) and six longer (3.60 Å) Ca–Sn bond lengths. Ni is bonded in a 5-coordinate geometry to three Ca and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.56–2.63 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Ca, one Ni, and two Sn atoms. There are one shorter (2.91 Å) and one longer (3.24 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 12-coordinate geometry to five Ca, two equivalent Ni, and one Sn atom. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four Ca and two equivalent Ni atoms. In the fourth Sn site, Sn is bonded to eight equivalent Ca and four equivalent Sn atoms to form face-sharing SnCa8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3CoSn6 by Materials Project

Yb3CoSn6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to two equivalent Co and ten Sn atoms. Both Yb–Co bond lengths are 3.55 Å. There are a spread of Yb–Sn bond distances ranging from 3.22–3.64 Å. In the second Yb site, Yb is bonded in a 11-coordinate geometry to one Co and ten Sn atoms. The Yb–Co bond length is 3.15 Å. There are a spread of Yb–Sn bond distances ranging from 3.19–3.34 Å. Co is bonded in a 10-coordinate geometry to five Yb and five Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.51–2.58 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four Yb, one Co, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.02 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Yb and one Sn atom. The Sn–Sn bond length is 2.99 Å. In the third Sn site, Sn is bonded in a 6-coordinate geometry to four Yb and two equivalent Co atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to six Yb, one Co, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Cu2Sn5 by Materials Project

Yb4Cu2Sn5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to two equivalent Cu and seven Sn atoms. Both Yb–Cu bond lengths are 3.14 Å. There are a spread of Yb–Sn bond distances ranging from 3.23–3.81 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Cu and eight Sn atoms. All Yb–Cu bond lengths are 3.07 Å. There are a spread of Yb–Sn bond distances ranging from 3.24–3.45 Å. In the third Yb site, Yb is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.28–3.59 Å. Cu is bonded in a 9-coordinate geometry to four Yb and five Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.68–2.80 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to seven Yb, one Cu, and one Sn atom. The Sn–Sn bond length is 2.93 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to five Yb, three equivalent Cu, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.20 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to six Yb, two equivalent Cu, and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoMnSn2 by Materials Project

HoMnSn2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.08–3.34 Å. In the second Ho site, Ho is bonded to seven Sn atoms to form a mixture of distorted edge and corner-sharing HoSn7 pentagonal bipyramids. There are a spread of Ho–Sn bond distances ranging from 3.04–3.30 Å. There are two inequivalent Mn sites. In the first 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 2.73–2.89 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 2.80–2.87 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four equivalent Ho and two equivalent Mn atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to six Ho and two equivalent Mn atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Ho and four Mn atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to five Ho and four Mn atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to three Ho, three Mn, and one Sn atom. The Sn–Sn bond length is 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.02–3.16 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.99–3.21 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.04–3.43 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three Zr and one Sn atom. The Sn–Sn bond length is 3.20 Å. In the second Sn site, Sn is bonded in a 3-coordinate geometry to three Zr and one Sn atom. The Sn–Sn bond length is 3.26 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to eight Zr and four Sn atoms. Both Sn–Sn bond lengths are 3.36 Å.

36 MATERIALS SCIENCE↗