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DOE OSTI2020

Materials Data on Yb3(Co2Sn)4 by Materials Project

Yb3(Co2Sn)4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to eight Co and six Sn atoms. There are a spread of Yb–Co bond distances ranging from 3.08–3.54 Å. There are a spread of Yb–Sn bond distances ranging from 3.17–3.26 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to four equivalent Yb, four Co, and four Sn atoms. There are a spread of Co–Co bond distances ranging from 2.46–2.58 Å. There are a spread of Co–Sn bond distances ranging from 2.69–2.83 Å. In the second Co site, Co is bonded to two equivalent Yb, seven Co, and three equivalent Sn atoms to form distorted CoYb2Co7Sn3 cuboctahedra that share corners with four equivalent CoYb2Co7Sn3 cuboctahedra, corners with five equivalent SnYb4Co8 cuboctahedra, faces with six equivalent SnYb4Co8 cuboctahedra, and faces with eight CoYb2Co7Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.57 Å. There are two shorter (2.66 Å) and one longer (2.68 Å) Co–Sn bond lengths. In the third Co site, Co is bonded in a 10-coordinate geometry to six equivalent Yb and four Sn atoms. There are three shorter (2.50 Å) and one longer (2.56 Å) Co–Sn bond lengths. In the fourth Co site, Co is bonded to nine Co and three equivalent Sn atoms to form CoCo9Sn3 cuboctahedra that share corners with three equivalent SnYb4Co8 cuboctahedra, faces with six equivalent SnYb4Co8 cuboctahedra, and faces with eight CoYb2Co7Sn3 cuboctahedra. All Co–Sn bond lengths are 2.71 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Yb and eight Co atoms to form distorted SnYb4Co8 cuboctahedra that share corners with four equivalent SnYb4Co8 cuboctahedra, corners with six CoYb2Co7Sn3 cuboctahedra, faces with eight CoYb2Co7Sn3 cuboctahedra, and faces with eight equivalent SnYb4Co8 cuboctahedra. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Yb and four Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni6SnTe2 by Materials Project

Ni6SnTe2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Sn atoms to form NiNi8Sn4 cuboctahedra that share corners with four equivalent NiNi8Sn4 cuboctahedra, corners with four equivalent TeNi8 hexagonal bipyramids, edges with eight equivalent NiNi8Sn2Te2 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, faces with eight NiNi8Sn4 cuboctahedra, and a faceface with one TeNi8 hexagonal bipyramid. There are four shorter (2.63 Å) and four longer (2.64 Å) Ni–Ni bond lengths. All Ni–Sn bond lengths are 2.68 Å. In the second Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Te atoms to form distorted NiNi8Sn2Te2 cuboctahedra that share corners with four equivalent NiNi8Sn2Te2 cuboctahedra, edges with four equivalent NiNi8Sn4 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, faces with two equivalent SnNi12 cuboctahedra, faces with ten NiNi8Sn4 cuboctahedra, and faces with two equivalent TeNi8 hexagonal bipyramids. There are two shorter (2.64 Å) and six longer (2.68 Å) Ni–Ni bond lengths. Both Ni–Sn bond lengths are 2.63 Å. Both Ni–Te bond lengths are 2.58 Å. In the third Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Te atoms to form distorted NiNi8Sn2Te2 cuboctahedra that share corners with four equivalent NiNi8Sn2Te2 cuboctahedra, edges with four equivalent NiNi8Sn4 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, faces with two equivalent SnNi12 cuboctahedra, faces with ten NiNi8Sn4 cuboctahedra, and faces with two equivalent TeNi8 hexagonal bipyramids. There are two shorter (2.64 Å) and two longer (2.68 Å) Ni–Ni bond lengths. Both Ni–Sn bond lengths are 2.63 Å. Both Ni–Te bond lengths are 2.58 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to six Ni, two equivalent Sn, and two equivalent Te atoms. All Ni–Ni bond lengths are 2.68 Å. Both Ni–Sn bond lengths are 2.64 Å. Both Ni–Te bond lengths are 2.50 Å. In the fifth Ni site, Ni is bonded in a 5-coordinate geometry to four Ni and five Te atoms. There are one shorter (2.51 Å) and four longer (2.69 Å) Ni–Te bond lengths. In the sixth Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Te atoms to form distorted NiNi8Sn2Te2 cuboctahedra that share corners with four equivalent NiNi8Sn2Te2 cuboctahedra, edges with four equivalent NiNi8Sn4 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, faces with two equivalent SnNi12 cuboctahedra, faces with ten NiNi8Sn4 cuboctahedra, and faces with two equivalent TeNi8 hexagonal bipyramids. All Ni–Ni bond lengths are 2.68 Å. Both Ni–Sn bond lengths are 2.63 Å. Both Ni–Te bond lengths are 2.58 Å. In the seventh Ni site, Ni is bonded in a 10-coordinate geometry to six Ni, two equivalent Sn, and two equivalent Te atoms. There are two shorter (2.63 Å) and four longer (2.68 Å) Ni–Ni bond lengths. Both Ni–Sn bond lengths are 2.64 Å. Both Ni–Te bond lengths are 2.50 Å. In the eighth Ni site, Ni is bonded in a 10-coordinate geometry to six Ni, two equivalent Sn, and two equivalent Te atoms. Both Ni–Ni bond lengths are 2.63 Å. Both Ni–Sn bond lengths are 2.64 Å. Both Ni–Te bond lengths are 2.50 Å. Sn is bonded to twelve Ni atoms to form SnNi12 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, edges with eight equivalent NiNi8Sn2Te2 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, faces with four equivalent SnNi12 cuboctahedra, and faces with eight NiNi8Sn4 cuboctahedra. There are two inequivalent Te sites. In the first Te site, Te is bonded to eight Ni atoms to form distorted TeNi8 hexagonal bipyramids that share corners with four equivalent NiNi8Sn4 cuboctahedra, corners with four equivalent TeNi8 hexagonal bipyramids, edges with four equivalent SnNi12 cuboctahedra, edges with eight NiNi8Sn2Te2 cuboctahedra, faces with five NiNi8Sn4 cuboctahedra, and faces with four equivalent TeNi8 hexagonal bipyramids. In the second Te site, Te is bonded in a 5-coordinate geometry to five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(Sn2Rh)2 by Materials Project

Sm(RhSn2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.18–3.22 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.71–2.89 Å. In the second Rh site, Rh is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.72–2.82 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Sm and four Rh atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Sm and three equivalent Rh atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Sm and three equivalent Rh atoms. In the fourth Sn site, Sn is bonded to four Rh atoms to form a mixture of distorted corner and edge-sharing SnRh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3(Co2Sn)4 by Materials Project

Nd3Co8Sn4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight Co and six Sn atoms. There are a spread of Nd–Co bond distances ranging from 3.17–3.58 Å. There are a spread of Nd–Sn bond distances ranging from 3.23–3.33 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Nd, seven Co, and three equivalent Sn atoms to form distorted CoNd2Co7Sn3 cuboctahedra that share corners with nine CoNd4Co4Sn4 cuboctahedra and faces with fourteen CoNd2Co7Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.57 Å. All Co–Sn bond lengths are 2.68 Å. In the second Co site, Co is bonded to four equivalent Nd, four Co, and four Sn atoms to form a mixture of distorted face and corner-sharing CoNd4Co4Sn4 cuboctahedra. The Co–Co bond length is 2.47 Å. There are a spread of Co–Sn bond distances ranging from 2.72–2.84 Å. In the third Co site, Co is bonded to nine Co and three equivalent Sn atoms to form CoCo9Sn3 cuboctahedra that share corners with three equivalent CoNd4Co4Sn4 cuboctahedra and faces with fourteen CoNd2Co7Sn3 cuboctahedra. All Co–Sn bond lengths are 2.71 Å. In the fourth Co site, Co is bonded in a 10-coordinate geometry to six equivalent Nd and four Sn atoms. There are three shorter (2.56 Å) and one longer (2.76 Å) Co–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Nd and four Co atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Nd and eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr12Sn4N3 by Materials Project

Sr12Sn4N3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a single-bond geometry to four equivalent Sn and one N atom. All Sr–Sn bond lengths are 3.75 Å. The Sr–N bond length is 2.39 Å. In the second Sr site, Sr is bonded in a linear geometry to four equivalent Sn and two N atoms. All Sr–Sn bond lengths are 3.74 Å. There are one shorter (2.61 Å) and one longer (2.72 Å) Sr–N bond lengths. In the third Sr site, Sr is bonded in a distorted square co-planar geometry to four equivalent Sn atoms. All Sr–Sn bond lengths are 3.64 Å. In the fourth Sr site, Sr is bonded in a linear geometry to four Sn and two equivalent N atoms. There are two shorter (3.70 Å) and two longer (3.85 Å) Sr–Sn bond lengths. Both Sr–N bond lengths are 2.65 Å. In the fifth Sr site, Sr is bonded in a linear geometry to four equivalent Sn and two equivalent N atoms. All Sr–Sn bond lengths are 3.74 Å. Both Sr–N bond lengths are 2.64 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve Sr atoms to form SnSr12 cuboctahedra that share corners with twelve SnSr12 cuboctahedra, faces with six SnSr12 cuboctahedra, and faces with four equivalent NSr6 octahedra. In the second Sn site, Sn is bonded to twelve Sr atoms to form SnSr12 cuboctahedra that share corners with twelve SnSr12 cuboctahedra, faces with six SnSr12 cuboctahedra, and faces with eight NSr6 octahedra. There are two inequivalent N sites. In the first N site, N is bonded to six Sr atoms to form NSr6 octahedra that share corners with five NSr6 octahedra and faces with eight SnSr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second N site, N is bonded to six Sr atoms to form NSr6 octahedra that share corners with six NSr6 octahedra and faces with eight equivalent SnSr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six Zr and six Sn atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with four equivalent SnZr6Sn6 cuboctahedra, corners with fourteen equivalent ZrZr6Sn6 cuboctahedra, edges with eight ZrZr6Sn6 cuboctahedra, edges with ten SnZr6Sn6 cuboctahedra, faces with eight ZrZr6Sn6 cuboctahedra, and faces with twelve SnZr6Sn6 cuboctahedra. There are two shorter (3.20 Å) and four longer (3.21 Å) Zr–Zr bond lengths. All Zr–Sn bond lengths are 3.20 Å. In the second Zr site, Zr is bonded to six equivalent Zr and six equivalent Sn atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with six equivalent ZrZr6Sn6 cuboctahedra, corners with twelve equivalent SnZr6Sn6 cuboctahedra, edges with six equivalent SnZr6Sn6 cuboctahedra, edges with twelve equivalent ZrZr6Sn6 cuboctahedra, faces with eight ZrZr6Sn6 cuboctahedra, and faces with twelve SnZr6Sn6 cuboctahedra. All Zr–Sn bond lengths are 3.20 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent Zr and six equivalent Sn atoms to form distorted SnZr6Sn6 cuboctahedra that share corners with six equivalent SnZr6Sn6 cuboctahedra, corners with twelve equivalent ZrZr6Sn6 cuboctahedra, edges with six equivalent ZrZr6Sn6 cuboctahedra, edges with twelve equivalent SnZr6Sn6 cuboctahedra, faces with eight SnZr6Sn6 cuboctahedra, and faces with twelve ZrZr6Sn6 cuboctahedra. All Sn–Sn bond lengths are 3.22 Å. In the second Sn site, Sn is bonded to six Zr and six Sn atoms to form distorted SnZr6Sn6 cuboctahedra that share corners with four equivalent ZrZr6Sn6 cuboctahedra, corners with fourteen equivalent SnZr6Sn6 cuboctahedra, edges with eight SnZr6Sn6 cuboctahedra, edges with ten ZrZr6Sn6 cuboctahedra, faces with eight SnZr6Sn6 cuboctahedra, and faces with twelve ZrZr6Sn6 cuboctahedra. There are two shorter (3.16 Å) and two longer (3.25 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScAgSn by Materials Project

ScAgSn crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 11-coordinate geometry to six Ag and five Sn atoms. There are a spread of Sc–Ag bond distances ranging from 3.14–3.41 Å. There are four shorter (3.06 Å) and one longer (3.24 Å) Sc–Sn bond lengths. In the second Sc site, Sc is bonded in a 5-coordinate geometry to six Ag and five Sn atoms. There are a spread of Sc–Ag bond distances ranging from 3.20–3.76 Å. There are a spread of Sc–Sn bond distances ranging from 3.04–3.08 Å. In the third Sc site, Sc is bonded in a 9-coordinate geometry to six Ag and five Sn atoms. There are a spread of Sc–Ag bond distances ranging from 3.17–3.61 Å. There are a spread of Sc–Sn bond distances ranging from 3.05–3.15 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to six Sc, two equivalent Ag, and four Sn atoms to form distorted face-sharing AgSc6Ag2Sn4 cuboctahedra. Both Ag–Ag bond lengths are 3.05 Å. There are two shorter (2.77 Å) and two longer (2.83 Å) Ag–Sn bond lengths. In the second Ag site, Ag is bonded in a 12-coordinate geometry to six Sc, two Ag, and four Sn atoms. The Ag–Ag bond length is 3.04 Å. There are a spread of Ag–Sn bond distances ranging from 2.77–2.84 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to three Sc and six Ag atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Sc and three Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(Sn2Ru)3 by Materials Project

Ba(RuSn2)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight Sn atoms. There are four shorter (3.56 Å) and four longer (3.60 Å) Ba–Sn bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ru–Sn bond distances ranging from 2.57–2.76 Å. In the second Ru site, Ru is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ru–Sn bond distances ranging from 2.63–2.88 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three Ru atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Ba and three equivalent Ru atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Ru atoms. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Ba and three equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg17Al11Sn by Materials Project

Mg17Al11Sn is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.13 Å. There are a spread of Mg–Al bond distances ranging from 3.04–3.13 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.21 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.20 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to four Mg, eleven Al, and one Sn atom. There are one shorter (3.09 Å) and two longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.19–3.31 Å. The Mg–Sn bond length is 3.34 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.10 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.10 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, four Al, and one Sn atom. There are a spread of Mg–Mg bond distances ranging from 3.17–3.28 Å. There are two shorter (2.98 Å) and two longer (3.13 Å) Mg–Al bond lengths. The Mg–Sn bond length is 2.98 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to seven Mg, three Al, and one Sn atom. There are a spread of Mg–Mg bond distances ranging from 3.13–3.23 Å. There are one shorter (2.92 Å) and two longer (2.96 Å) Mg–Al bond lengths. The Mg–Sn bond length is 3.22 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.22 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, four Al, and one Sn atom. There are a spread of Mg–Mg bond distances ranging from 3.15–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.16 Å. The Mg–Sn bond length is 3.06 Å. In the ninth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg, five Al, and one Sn atom. There are one shorter (3.03 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.09–3.20 Å. The Mg–Sn bond length is 3.19 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.24 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.93–3.22 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to six Mg, two equivalent Al, and one Sn atom. Both Al–Al bond lengths are 2.73 Å. The Al–Sn bond length is 2.82 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.77 Å. In the third Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and one longer (2.79 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg, two Al, and one Sn atom. There are one shorter (2.69 Å) and one longer (2.82 Å) Al–Al bond lengths. The Al–Sn bond length is 2.90 Å. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.75 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Sn is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrYSn6 by Materials Project

PrYSn6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr is bonded to twelve Sn atoms to form PrSn12 cuboctahedra that share corners with four equivalent PrSn12 cuboctahedra, corners with eight equivalent YSn12 cuboctahedra, edges with eight equivalent SnY4Sn8 cuboctahedra, faces with two equivalent YSn12 cuboctahedra, and faces with four equivalent PrSn12 cuboctahedra. There are four shorter (3.39 Å) and eight longer (3.40 Å) Pr–Sn bond lengths. Y is bonded to twelve Sn atoms to form YSn12 cuboctahedra that share corners with four equivalent YSn12 cuboctahedra, corners with eight equivalent PrSn12 cuboctahedra, faces with two equivalent PrSn12 cuboctahedra, faces with four equivalent YSn12 cuboctahedra, and faces with four equivalent SnY4Sn8 cuboctahedra. There are eight shorter (3.33 Å) and four longer (3.39 Å) Y–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Pr atoms. In the second Sn site, Sn is bonded to four equivalent Y and eight equivalent Sn atoms to form distorted SnY4Sn8 cuboctahedra that share corners with four equivalent SnY4Sn8 cuboctahedra, edges with eight equivalent PrSn12 cuboctahedra, faces with four equivalent YSn12 cuboctahedra, and faces with four equivalent SnY4Sn8 cuboctahedra. All Sn–Sn bond lengths are 3.33 Å. In the third Sn site, Sn is bonded in a distorted square co-planar geometry to two equivalent Pr, two equivalent Y, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(Sn2Rh)2 by Materials Project

Ce(RhSn2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to seven Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.18–3.37 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.71–2.89 Å. In the second Rh site, Rh is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.70–2.83 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Ce and four Rh atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Ce and three equivalent Rh atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Rh atoms. In the fourth Sn site, Sn is bonded to four Rh atoms to form a mixture of distorted edge and corner-sharing SnRh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3(Co2Sn)4 by Materials Project

Ho3Co8Sn4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to six Co and six Sn atoms. There are a spread of Ho–Co bond distances ranging from 3.03–3.38 Å. There are a spread of Ho–Sn bond distances ranging from 3.16–3.27 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to six equivalent Ho and four Sn atoms. There are three shorter (2.51 Å) and one longer (2.65 Å) Co–Sn bond lengths. In the second Co site, Co is bonded to two equivalent Ho, seven Co, and three equivalent Sn atoms to form distorted CoHo2Co7Sn3 cuboctahedra that share corners with four equivalent CoHo2Co7Sn3 cuboctahedra, corners with five equivalent SnHo4Co8 cuboctahedra, faces with six equivalent SnHo4Co8 cuboctahedra, and faces with eight CoHo2Co7Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.62 Å. There are one shorter (2.64 Å) and two longer (2.66 Å) Co–Sn bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ho, four Co, and four Sn atoms. The Co–Co bond length is 2.48 Å. There are a spread of Co–Sn bond distances ranging from 2.65–2.79 Å. In the fourth Co site, Co is bonded to nine Co and three equivalent Sn atoms to form CoCo9Sn3 cuboctahedra that share corners with three equivalent SnHo4Co8 cuboctahedra, faces with six equivalent SnHo4Co8 cuboctahedra, and faces with eight CoHo2Co7Sn3 cuboctahedra. All Co–Sn bond lengths are 2.67 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Ho and four Co atoms. In the second Sn site, Sn is bonded to four equivalent Ho and eight Co atoms to form distorted SnHo4Co8 cuboctahedra that share corners with four equivalent SnHo4Co8 cuboctahedra, corners with six CoHo2Co7Sn3 cuboctahedra, faces with eight CoHo2Co7Sn3 cuboctahedra, and faces with eight equivalent SnHo4Co8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Sn3 by Materials Project

Ta2Sn3 crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ta and six Sn atoms. Both Ta–Ta bond lengths are 2.88 Å. There are a spread of Ta–Sn bond distances ranging from 2.83–2.95 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ta and six Sn atoms. There are a spread of Ta–Sn bond distances ranging from 2.87–2.99 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four Ta atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to four Ta and three Sn atoms. There are one shorter (2.87 Å) and two longer (2.98 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a distorted hexagonal planar geometry to four Ta and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2FeSn by Materials Project

V2FeSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded to four equivalent V, four Fe, and four Sn atoms to form distorted VV4Fe4Sn4 cuboctahedra that share corners with four equivalent SnV8Fe4 cuboctahedra, corners with six equivalent VV4Fe4Sn4 cuboctahedra, edges with six SnV8Fe4 cuboctahedra, faces with two equivalent VV4Fe4Sn4 cuboctahedra, and faces with four SnV8Fe4 cuboctahedra. All V–V bond lengths are 2.62 Å. There are two shorter (2.42 Å) and two longer (3.14 Å) V–Fe bond lengths. There are two shorter (2.82 Å) and two longer (2.92 Å) V–Sn bond lengths. In the second V site, V is bonded in a 12-coordinate geometry to six V, two equivalent Fe, and four Sn atoms. There are a spread of V–V bond distances ranging from 2.49–3.09 Å. Both V–Fe bond lengths are 2.67 Å. There are a spread of V–Sn bond distances ranging from 2.78–2.83 Å. In the third V site, V is bonded in a 12-coordinate geometry to four equivalent V, four equivalent Fe, and four Sn atoms. All V–Fe bond lengths are 2.64 Å. There are two shorter (2.82 Å) and two longer (2.88 Å) V–Sn bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to six V, two equivalent Fe, and four Sn atoms. Both Fe–V bond lengths are 2.67 Å. There are one shorter (2.51 Å) and one longer (3.11 Å) Fe–Fe bond lengths. There are a spread of Fe–Sn bond distances ranging from 2.78–2.84 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to six V, two equivalent Fe, and four Sn atoms. Both Fe–V bond lengths are 2.64 Å. There are a spread of Fe–Sn bond distances ranging from 2.78–2.84 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to eight V and four Fe atoms to form SnV8Fe4 cuboctahedra that share corners with four equivalent VV4Fe4Sn4 cuboctahedra, corners with six equivalent SnV8Fe4 cuboctahedra, edges with two equivalent VV4Fe4Sn4 cuboctahedra, faces with two equivalent VV4Fe4Sn4 cuboctahedra, and faces with eight SnV8Fe4 cuboctahedra. In the second Sn site, Sn is bonded to eight V and four Fe atoms to form SnV8Fe4 cuboctahedra that share corners with six equivalent SnV8Fe4 cuboctahedra, edges with four equivalent VV4Fe4Sn4 cuboctahedra, faces with two equivalent VV4Fe4Sn4 cuboctahedra, and faces with eight SnV8Fe4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(Co2Sn)4 by Materials Project

Dy3Co8Sn4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to six Co and six Sn atoms. There are a spread of Dy–Co bond distances ranging from 3.03–3.36 Å. There are a spread of Dy–Sn bond distances ranging from 3.17–3.26 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to six equivalent Dy and four Sn atoms. There are three shorter (2.52 Å) and one longer (2.64 Å) Co–Sn bond lengths. In the second Co site, Co is bonded to two equivalent Dy, seven Co, and three equivalent Sn atoms to form distorted CoDy2Co7Sn3 cuboctahedra that share corners with four equivalent CoDy2Co7Sn3 cuboctahedra, corners with five equivalent SnDy4Co8 cuboctahedra, faces with six equivalent SnDy4Co8 cuboctahedra, and faces with eight CoDy2Co7Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.60 Å. There are one shorter (2.63 Å) and two longer (2.65 Å) Co–Sn bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Dy, four Co, and four Sn atoms. The Co–Co bond length is 2.49 Å. There are a spread of Co–Sn bond distances ranging from 2.65–2.77 Å. In the fourth Co site, Co is bonded to nine Co and three equivalent Sn atoms to form CoCo9Sn3 cuboctahedra that share corners with three equivalent SnDy4Co8 cuboctahedra, faces with six equivalent SnDy4Co8 cuboctahedra, and faces with eight CoDy2Co7Sn3 cuboctahedra. All Co–Sn bond lengths are 2.66 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Dy and four Co atoms. In the second Sn site, Sn is bonded to four equivalent Dy and eight Co atoms to form distorted SnDy4Co8 cuboctahedra that share corners with four equivalent SnDy4Co8 cuboctahedra, corners with six CoDy2Co7Sn3 cuboctahedra, faces with eight CoDy2Co7Sn3 cuboctahedra, and faces with eight equivalent SnDy4Co8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12InSn3 by Materials Project

Nb12InSn3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to two Nb, two equivalent In, and two equivalent Sn atoms. There are one shorter (2.57 Å) and one longer (2.72 Å) Nb–Nb bond lengths. Both Nb–In bond lengths are 2.99 Å. Both Nb–Sn bond lengths are 2.98 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to two Nb and four Sn atoms. The Nb–Nb bond length is 2.74 Å. There are two shorter (2.97 Å) and two longer (3.00 Å) Nb–Sn bond lengths. In the third Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, one In, and three Sn atoms. There are one shorter (2.62 Å) and one longer (2.75 Å) Nb–Nb bond lengths. The Nb–In bond length is 3.00 Å. There are two shorter (2.97 Å) and one longer (2.98 Å) Nb–Sn bond lengths. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent In, and two equivalent Sn atoms. There are one shorter (2.64 Å) and one longer (2.69 Å) Nb–Nb bond lengths. Both Nb–In bond lengths are 3.00 Å. Both Nb–Sn bond lengths are 2.96 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four Sn atoms. There are one shorter (2.64 Å) and one longer (2.68 Å) Nb–Nb bond lengths. There are two shorter (2.97 Å) and two longer (2.99 Å) Nb–Sn bond lengths. In is bonded to twelve Nb atoms to form InNb12 cuboctahedra that share edges with two equivalent SnNb12 cuboctahedra, edges with four equivalent InNb12 cuboctahedra, and faces with eight equivalent SnNb12 cuboctahedra. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve Nb atoms to form SnNb12 cuboctahedra that share edges with two equivalent InNb12 cuboctahedra, edges with four equivalent SnNb12 cuboctahedra, and faces with eight equivalent SnNb12 cuboctahedra. In the second Sn site, Sn is bonded to twelve Nb atoms to form SnNb12 cuboctahedra that share edges with six equivalent SnNb12 cuboctahedra, faces with four equivalent InNb12 cuboctahedra, and faces with four equivalent SnNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SrSn4 by Materials Project

Na2SrSn4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na is bonded in a 5-coordinate geometry to six Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.21–3.66 Å. Sr is bonded to twelve Sn atoms to form a mixture of distorted edge and face-sharing SrSn12 cuboctahedra. There are a spread of Sr–Sn bond distances ranging from 3.57–3.82 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to two equivalent Na, four equivalent Sr, and three Sn atoms. There are two shorter (2.99 Å) and one longer (3.00 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four equivalent Na, two equivalent Sr, and four Sn atoms. Both Sn–Sn bond lengths are 3.34 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K12Sn4Au21 by Materials Project

K12Au21Sn4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to two K1+ and ten Au1- atoms. There are one shorter (3.51 Å) and one longer (3.64 Å) K–K bond lengths. There are a spread of K–Au bond distances ranging from 3.41–3.99 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to two equivalent K1+ and twelve Au1- atoms. There are a spread of K–Au bond distances ranging from 3.47–3.88 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to one K1+ and ten Au1- atoms. The K–K bond length is 3.62 Å. There are a spread of K–Au bond distances ranging from 3.28–3.84 Å. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to ten Au1- atoms. There are a spread of K–Au bond distances ranging from 3.27–4.00 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to two equivalent K1+ and eight Au1- atoms. There are four shorter (3.83 Å) and four longer (3.91 Å) K–Au bond lengths. In the sixth K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. There are a spread of K–Au bond distances ranging from 3.60–3.73 Å. There are eight inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to six K1+ and six Au1- atoms to form AuK6Au6 cuboctahedra that share corners with two equivalent AuK6Au6 cuboctahedra, a cornercorner with one SnAu4 trigonal pyramid, edges with two equivalent AuK6Au6 cuboctahedra, and a faceface with one AuK6Au6 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.85–3.09 Å. In the second Au1- site, Au1- is bonded in a 1-coordinate geometry to six K1+, three Au1-, and one Sn+2.25+ atom. There are a spread of Au–Au bond distances ranging from 2.83–2.85 Å. The Au–Sn bond length is 2.70 Å. In the third Au1- site, Au1- is bonded in a 12-coordinate geometry to six K1+ and six Au1- atoms. There are a spread of Au–Au bond distances ranging from 2.84–2.95 Å. In the fourth Au1- site, Au1- is bonded in a 4-coordinate geometry to four K1+ and four Sn+2.25+ atoms. There are two shorter (2.82 Å) and two longer (2.89 Å) Au–Sn bond lengths. In the fifth Au1- site, Au1- is bonded in a 10-coordinate geometry to six K1+, three Au1-, and one Sn+2.25+ atom. The Au–Sn bond length is 2.70 Å. In the sixth Au1- site, Au1- is bonded to six K1+ and six Au1- atoms to form AuK6Au6 cuboctahedra that share corners with two equivalent AuK6Au6 cuboctahedra, corners with two equivalent SnAu4 trigonal pyramids, and edges with four AuK6Au6 cuboctahedra. Both Au–Au bond lengths are 2.83 Å. In the seventh Au1- site, Au1- is bonded in a 10-coordinate geometry to six K1+, three Au1-, and one Sn+2.25+ atom. The Au–Au bond length is 2.80 Å. The Au–Sn bond length is 2.71 Å. In the eighth Au1- site, Au1- is bonded in a 1-coordinate geometry to six K1+, three Au1-, and one Sn+2.25+ atom. The Au–Sn bond length is 2.70 Å. There are two inequivalent Sn+2.25+ sites. In the first Sn+2.25+ site, Sn+2.25+ is bonded to four Au1- atoms to form distorted SnAu4 trigonal pyramids that share corners with three AuK6Au6 cuboctahedra and a cornercorner with one SnAu4 trigonal pyramid. In the second Sn+2.25+ site, Sn+2.25+ is bonded in a rectangular see-saw-like geometry to four Au1- atoms.

36 MATERIALS SCIENCE↗