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DOE OSTI2020

Materials Data on Y7Co6Sn23 by Materials Project

Y7Co6Sn23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Sn atoms. There are four shorter (3.59 Å) and two longer (3.60 Å) Y–Sn bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to two equivalent Co and ten Sn atoms. Both Y–Co bond lengths are 2.95 Å. There are a spread of Y–Sn bond distances ranging from 3.37–3.61 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to two Co and ten Sn atoms. Both Y–Co bond lengths are 2.94 Å. There are a spread of Y–Sn bond distances ranging from 3.36–3.60 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Y and four Sn atoms to form distorted CoY2Sn4 octahedra that share a cornercorner with one SnSn6 octahedra, corners with two equivalent CoY2Sn4 octahedra, and edges with two equivalent CoY2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 8–24°. There are a spread of Co–Sn bond distances ranging from 2.33–2.49 Å. In the second Co site, Co is bonded to two Y and four Sn atoms to form distorted CoY2Sn4 octahedra that share a cornercorner with one SnSn6 octahedra, corners with two CoY2Sn4 octahedra, and edges with two CoY2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 9–25°. There are a spread of Co–Sn bond distances ranging from 2.33–2.49 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to two equivalent Y, one Co, and two Sn atoms. There are one shorter (2.81 Å) and one longer (3.11 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a distorted single-bond geometry to two Y, one Co, and two Sn atoms. There are one shorter (2.81 Å) and one longer (3.12 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded to six Sn atoms to form SnSn6 octahedra that share corners with six CoY2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to three Y and two Co atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to three Y and two equivalent Co atoms. In the sixth Sn site, Sn is bonded in a distorted trigonal non-coplanar geometry to three Y, three Co, and one Sn atom. The Sn–Sn bond length is 3.02 Å. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to three Y and four Sn atoms. All Sn–Sn bond lengths are 3.16 Å. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Y and four Sn atoms. Both Sn–Sn bond lengths are 3.20 Å. In the ninth Sn site, Sn is bonded in a 8-coordinate geometry to four Y and four Sn atoms. The Sn–Sn bond length is 3.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy7Co6Sn23 by Materials Project

Dy7Co6Sn23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six Sn atoms. There are two shorter (3.57 Å) and four longer (3.58 Å) Dy–Sn bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to two equivalent Co and ten Sn atoms. Both Dy–Co bond lengths are 2.92 Å. There are a spread of Dy–Sn bond distances ranging from 3.38–3.62 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to two Co and ten Sn atoms. Both Dy–Co bond lengths are 2.92 Å. There are a spread of Dy–Sn bond distances ranging from 3.38–3.63 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Dy and four Sn atoms to form distorted CoDy2Sn4 octahedra that share a cornercorner with one SnSn6 octahedra, corners with two equivalent CoDy2Sn4 octahedra, and edges with two equivalent CoDy2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 9–22°. There are a spread of Co–Sn bond distances ranging from 2.33–2.49 Å. In the second Co site, Co is bonded to two Dy and four Sn atoms to form distorted CoDy2Sn4 octahedra that share a cornercorner with one SnSn6 octahedra, corners with two CoDy2Sn4 octahedra, and edges with two CoDy2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 9–22°. There are a spread of Co–Sn bond distances ranging from 2.33–2.49 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to two equivalent Dy, one Co, and two Sn atoms. There are one shorter (2.80 Å) and one longer (3.11 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a distorted single-bond geometry to two Dy, one Co, and two Sn atoms. There are one shorter (2.80 Å) and one longer (3.11 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded to six Sn atoms to form SnSn6 octahedra that share corners with six CoDy2Sn4 octahedra. The corner-sharing octahedral tilt angles are 9°. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to three Dy and two Co atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to three Dy and two equivalent Co atoms. In the sixth Sn site, Sn is bonded in a distorted trigonal non-coplanar geometry to three Dy, three Co, and one Sn atom. The Sn–Sn bond length is 2.98 Å. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to three Dy and four Sn atoms. All Sn–Sn bond lengths are 3.16 Å. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Dy and four Sn atoms. Both Sn–Sn bond lengths are 3.20 Å. In the ninth Sn site, Sn is bonded in a 8-coordinate geometry to four Dy and four Sn atoms. The Sn–Sn bond length is 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr18Co5Sn4 by Materials Project

Zr18Co5Sn4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eighteen inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.58 Å) and one longer (3.09 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.06 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Co and two Sn atoms. Both Zr–Co bond lengths are 2.57 Å. There are one shorter (3.11 Å) and one longer (3.12 Å) Zr–Sn bond lengths. In the third Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.58 Å) and one longer (3.12 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.05 Å. In the fourth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two Sn atoms. Both Zr–Co bond lengths are 2.60 Å. There are one shorter (3.11 Å) and one longer (3.19 Å) Zr–Sn bond lengths. In the fifth Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.56 Å) and one longer (3.12 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.00 Å. In the sixth Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.57 Å) and one longer (3.10 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.05 Å. In the seventh Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Co and two Sn atoms. Both Zr–Co bond lengths are 2.57 Å. There are one shorter (3.04 Å) and one longer (3.13 Å) Zr–Sn bond lengths. In the eighth Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.57 Å) and one longer (3.07 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.12 Å. In the ninth Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.58 Å) and one longer (3.13 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.07 Å. In the tenth Zr site, Zr is bonded in a 5-coordinate geometry to four Sn atoms. There are two shorter (2.99 Å) and two longer (3.04 Å) Zr–Sn bond lengths. In the eleventh Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.71 Å. Both Zr–Sn bond lengths are 3.19 Å. In the twelfth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.68 Å. Both Zr–Sn bond lengths are 3.12 Å. In the thirteenth Zr site, Zr is bonded in a 5-coordinate geometry to four Sn atoms. There are two shorter (2.99 Å) and two longer (3.02 Å) Zr–Sn bond lengths. In the fourteenth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.67 Å. Both Zr–Sn bond lengths are 3.16 Å. In the fifteenth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.69 Å. Both Zr–Sn bond lengths are 3.21 Å. In the sixteenth Zr site, Zr is bonded in a 5-coordinate geometry to four Sn atoms. There are two shorter (2.98 Å) and two longer (3.02 Å) Zr–Sn bond lengths. In the seventeenth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.68 Å. Both Zr–Sn bond lengths are 3.18 Å. In the eighteenth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.69 Å. Both Zr–Sn bond lengths are 3.20 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to six Zr atoms. In the second Co site, Co is bonded in a 6-coordinate geometry to six Zr atoms. In the third Co site, Co is bonded in a 6-coordinate geometry to six Zr atoms. In the fourth Co site, Co is bonded in a 6-coordinate geometry to nine Zr atoms. In the fifth Co site, Co is bonded in a 6-coordinate geometry to nine Zr atoms. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to nine Zr atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Zr atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to nine Zr atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Pr5Sn7 by Materials Project

Li2Pr5Sn7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to one Pr and five Sn atoms. The Li–Pr bond length is 3.49 Å. There are a spread of Li–Sn bond distances ranging from 2.90–3.14 Å. In the second Li site, Li is bonded in a 2-coordinate geometry to one Pr and six Sn atoms. The Li–Pr bond length is 3.38 Å. There are a spread of Li–Sn bond distances ranging from 2.79–3.46 Å. There are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to one Li and nine Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.28–3.64 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to one Li and eight Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.22–3.60 Å. In the third Pr site, Pr is bonded in a 7-coordinate geometry to eight Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.25–3.60 Å. In the fourth Pr site, Pr is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.18–3.43 Å. In the fifth Pr site, Pr is bonded in a 7-coordinate geometry to eight Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.19–3.86 Å. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to one Li, six Pr, and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.03–3.25 Å. In the second Sn site, Sn is bonded in a 1-coordinate geometry to one Li, six Pr, and two Sn atoms. There are one shorter (2.97 Å) and one longer (3.02 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Li, five Pr, and two Sn atoms. There are one shorter (2.95 Å) and one longer (3.02 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to three Li, five Pr, and one Sn atom. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to one Li, six Pr, and three Sn atoms. The Sn–Sn bond length is 3.14 Å. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to one Li, six Pr, and three Sn atoms. In the seventh Sn site, Sn is bonded in a 9-coordinate geometry to one Li, six Pr, and two Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(FeSn)6 by Materials Project

HoFe6Sn6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Fe and eight Sn atoms to form distorted HoFe12Sn8 hexagonal bipyramids that share corners with four equivalent HoFe12Sn8 hexagonal bipyramids, faces with sixteen FeHo2Fe4Sn6 cuboctahedra, and faces with four HoFe12Sn8 hexagonal bipyramids. There are a spread of Ho–Fe bond distances ranging from 3.49–3.52 Å. There are a spread of Ho–Sn bond distances ranging from 3.02–3.17 Å. In the second Ho site, Ho is bonded to twelve Fe and eight Sn atoms to form distorted HoFe12Sn8 hexagonal bipyramids that share faces with eight FeHo2Fe4Sn6 cuboctahedra and faces with six HoFe12Sn8 hexagonal bipyramids. There are eight shorter (3.49 Å) and four longer (3.50 Å) Ho–Fe bond lengths. There are a spread of Ho–Sn bond distances ranging from 3.02–3.16 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho, four Fe, and six Sn atoms to form distorted FeHo2Fe4Sn6 cuboctahedra that share corners with eight FeHo2Fe4Sn6 cuboctahedra, edges with four FeHo2Fe4Sn6 cuboctahedra, faces with eight FeHo2Fe4Sn6 cuboctahedra, and faces with four equivalent HoFe12Sn8 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 Ho, four equivalent Fe, and six Sn atoms to form distorted FeHo2Fe4Sn6 cuboctahedra that share corners with six FeHo2Fe4Sn6 cuboctahedra, edges with three equivalent FeHo2Fe4Sn6 cuboctahedra, a faceface with one FeHo2Fe4Sn6 cuboctahedra, and faces with four HoFe12Sn8 hexagonal bipyramids. All Fe–Fe bond lengths are 2.71 Å. There are a spread of Fe–Sn bond distances ranging from 2.71–2.84 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Ho, four Fe, and six Sn atoms. There are two shorter (2.71 Å) and one longer (2.72 Å) Fe–Fe bond lengths. There are a spread of Fe–Sn bond distances ranging from 2.70–2.83 Å. In the fourth Fe site, Fe is bonded to two equivalent Ho, four Fe, and six Sn atoms to form distorted FeHo2Fe4Sn6 cuboctahedra that share corners with ten FeHo2Fe4Sn6 cuboctahedra, edges with five FeHo2Fe4Sn6 cuboctahedra, faces with five FeHo2Fe4Sn6 cuboctahedra, and faces with four HoFe12Sn8 hexagonal bipyramids. There are a spread of Fe–Sn bond distances ranging from 2.69–2.83 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three Ho and six Fe atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to one Ho and six Fe atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six Fe atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to one Ho, six Fe, and one Sn atom. The Sn–Ho bond length is 3.02 Å. Both Sn–Fe bond lengths are 2.84 Å. The Sn–Sn bond length is 2.92 Å. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to one Ho, six Fe, and one Sn atom. All Sn–Fe bond lengths are 2.83 Å. The Sn–Sn bond length is 2.92 Å. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to one Ho, 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 two equivalent Ho and six Fe atoms. In the eighth Sn site, Sn is bonded in a 12-coordinate geometry to three Ho and six Fe atoms. In the ninth Sn site, Sn is bonded in a 6-coordinate geometry to six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4FeSn8 by Materials Project

Ho4FeSn8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first 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 3.19–3.48 Å. 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 3.19–3.33 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to four equivalent Fe and ten Sn atoms. All Ho–Fe bond lengths are 3.48 Å. There are a spread of Ho–Sn bond distances ranging from 3.30–3.70 Å. In the fourth 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 3.20–3.52 Å. Fe is bonded in a 5-coordinate geometry to four equivalent Ho and five Sn atoms. There are a spread of Fe–Sn bond distances ranging from 2.47–2.51 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six Ho, 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 Ho and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.08 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Ho and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Ho and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to four Ho, 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 Ho and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.15 Å. In the seventh Sn site, Sn is bonded in a 2-coordinate geometry to four Ho, two equivalent Fe, and four equivalent Sn atoms. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four Ho and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
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↗