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DOE OSTI2020

Materials Data on Ce4Sn25Pd12 by Materials Project

Ce4Pd12Sn25 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ce is bonded to six equivalent Pd and twelve Sn atoms to form distorted CeSn12Pd6 cuboctahedra that share faces with two equivalent SnSn12 cuboctahedra and faces with six equivalent CeSn12Pd6 cuboctahedra. All Ce–Pd bond lengths are 3.38 Å. There are six shorter (3.47 Å) and six longer (3.80 Å) Ce–Sn bond lengths. Pd is bonded in a 8-coordinate geometry to two equivalent Ce and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.64–2.79 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve equivalent Sn atoms to form SnSn12 cuboctahedra that share faces with eight equivalent CeSn12Pd6 cuboctahedra. All Sn–Sn bond lengths are 3.46 Å. In the second Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Ce and three equivalent Pd atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Ce, three equivalent Pd, and one Sn atom.

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Materials Data on Sr3(Cu2Sn)4 by Materials Project

Sr3Cu8Sn4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to eight Cu and six Sn atoms. There are a spread of Sr–Cu bond distances ranging from 3.28–3.67 Å. There are a spread of Sr–Sn bond distances ranging from 3.37–3.46 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Sr, four Cu, and four Sn atoms. There are two shorter (2.65 Å) and two longer (2.75 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.80–3.02 Å. In the second Cu site, Cu is bonded to two equivalent Sr, seven Cu, and three equivalent Sn atoms to form distorted CuSr2Cu7Sn3 cuboctahedra that share corners with four equivalent CuSr2Cu7Sn3 cuboctahedra, corners with five equivalent SnSr4Cu8 cuboctahedra, faces with six equivalent SnSr4Cu8 cuboctahedra, and faces with eight CuSr2Cu7Sn3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.76 Å. There are one shorter (2.74 Å) and two longer (2.77 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a distorted q6 geometry to six equivalent Sr and four Sn atoms. There are three shorter (2.75 Å) and one longer (2.76 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded to nine Cu and three equivalent Sn atoms to form CuCu9Sn3 cuboctahedra that share corners with three equivalent SnSr4Cu8 cuboctahedra, faces with six equivalent SnSr4Cu8 cuboctahedra, and faces with eight CuSr2Cu7Sn3 cuboctahedra. All Cu–Sn bond lengths are 2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Sr and eight Cu atoms to form distorted SnSr4Cu8 cuboctahedra that share corners with four equivalent SnSr4Cu8 cuboctahedra, corners with six CuSr2Cu7Sn3 cuboctahedra, faces with eight CuSr2Cu7Sn3 cuboctahedra, and faces with eight equivalent SnSr4Cu8 cuboctahedra. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Sr and four Cu atoms.

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Materials Data on Sm3(Co2Sn)4 by Materials Project

Sm3Co8Sn4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to eight Co and six Sn atoms. There are a spread of Sm–Co bond distances ranging from 3.11–3.59 Å. There are a spread of Sm–Sn bond distances ranging from 3.20–3.28 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to six equivalent Sm and four Sn atoms. There are three shorter (2.55 Å) and one longer (2.66 Å) Co–Sn bond lengths. In the second Co site, Co is bonded to two equivalent Sm, seven Co, and three equivalent Sn atoms to form distorted CoSm2Co7Sn3 cuboctahedra that share corners with four equivalent CoSm2Co7Sn3 cuboctahedra, corners with five equivalent SnSm4Co8 cuboctahedra, faces with six equivalent SnSm4Co8 cuboctahedra, and faces with eight CoSm2Co7Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.57 Å. There are one shorter (2.67 Å) and two longer (2.68 Å) Co–Sn bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to four equivalent Sm, four Co, and four Sn atoms. The Co–Co bond length is 2.46 Å. There are a spread of Co–Sn bond distances ranging from 2.72–2.85 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 SnSm4Co8 cuboctahedra, faces with six equivalent SnSm4Co8 cuboctahedra, and faces with eight CoSm2Co7Sn3 cuboctahedra. All Co–Sn bond lengths are 2.69 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Sm and four Co atoms. In the second Sn site, Sn is bonded to four equivalent Sm and eight Co atoms to form distorted SnSm4Co8 cuboctahedra that share corners with four equivalent SnSm4Co8 cuboctahedra, corners with six CoSm2Co7Sn3 cuboctahedra, faces with eight CoSm2Co7Sn3 cuboctahedra, and faces with eight equivalent SnSm4Co8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on MnCr(Ni2Sn)2 by Materials Project

CrMn(Ni2Sn)2 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr is bonded in a distorted body-centered cubic geometry to eight Ni and six equivalent Sn atoms. There are six shorter (2.63 Å) and two longer (2.64 Å) Cr–Ni bond lengths. All Cr–Sn bond lengths are 3.03 Å. Mn is bonded in a distorted body-centered cubic geometry to eight Ni and six equivalent Sn atoms. There are two shorter (2.62 Å) and six longer (2.63 Å) Mn–Ni bond lengths. All Mn–Sn bond lengths are 3.04 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to three equivalent Cr, one Mn, and four equivalent Sn atoms. There are three shorter (2.62 Å) and one longer (2.63 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to one Cr, three equivalent Mn, and four equivalent Sn atoms. The Ni–Cr bond length is 2.64 Å. There are one shorter (2.63 Å) and three longer (2.64 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a distorted body-centered cubic geometry to one Cr, three equivalent Mn, and four equivalent Sn atoms. There are one shorter (2.63 Å) and three longer (2.64 Å) Ni–Sn bond lengths. In the fourth Ni site, Ni is bonded in a distorted body-centered cubic geometry to three equivalent Cr, one Mn, and four equivalent Sn atoms. There are three shorter (2.62 Å) and one longer (2.63 Å) Ni–Sn bond lengths. In the fifth Ni site, Ni is bonded in a distorted body-centered cubic geometry to three equivalent Cr, one Mn, and four equivalent Sn atoms. All Ni–Cr bond lengths are 2.63 Å. The Ni–Mn bond length is 2.62 Å. There are three shorter (2.62 Å) and one longer (2.63 Å) Ni–Sn bond lengths. Sn is bonded in a 8-coordinate geometry to three equivalent Cr, three equivalent Mn, and eight Ni atoms.

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Materials Data on Tb3(Co2Sn)4 by Materials Project

Tb3Co8Sn4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to eight Co and six Sn atoms. There are a spread of Tb–Co bond distances ranging from 3.06–3.56 Å. There are a spread of Tb–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 Tb 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 Tb, seven Co, and three equivalent Sn atoms to form distorted CoTb2Co7Sn3 cuboctahedra that share corners with four equivalent CoTb2Co7Sn3 cuboctahedra, corners with five equivalent SnTb4Co8 cuboctahedra, faces with six equivalent SnTb4Co8 cuboctahedra, and faces with eight CoTb2Co7Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.60 Å. There are one shorter (2.65 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 four equivalent Tb, 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 2.68–2.81 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 SnTb4Co8 cuboctahedra, faces with six equivalent SnTb4Co8 cuboctahedra, and faces with eight CoTb2Co7Sn3 cuboctahedra. All Co–Sn bond lengths are 2.68 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Tb and four Co atoms. In the second Sn site, Sn is bonded to four equivalent Tb and eight Co atoms to form distorted SnTb4Co8 cuboctahedra that share corners with four equivalent SnTb4Co8 cuboctahedra, corners with six CoTb2Co7Sn3 cuboctahedra, faces with eight CoTb2Co7Sn3 cuboctahedra, and faces with eight equivalent SnTb4Co8 cuboctahedra.

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Materials Data on Nb10(SnGe)3 by Materials Project

Nb10(SnGe)3 crystallizes in the orthorhombic Fmm2 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 four Sn and two equivalent Ge atoms. There are a spread of Nb–Sn bond distances ranging from 2.78–3.05 Å. Both Nb–Ge bond lengths are 2.75 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to three equivalent Sn and three Ge atoms. There are one shorter (2.89 Å) and two longer (3.07 Å) Nb–Sn bond lengths. There are one shorter (2.72 Å) and two longer (2.76 Å) Nb–Ge bond lengths. In the third Nb site, Nb is bonded in a 6-coordinate geometry to two Sn and four Ge atoms. There are one shorter (2.80 Å) and one longer (2.83 Å) Nb–Sn bond lengths. There are two shorter (2.79 Å) and two longer (3.04 Å) Nb–Ge bond lengths. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to three Sn and three Ge atoms. There are one shorter (2.87 Å) and two longer (3.05 Å) Nb–Sn bond lengths. There are one shorter (2.71 Å) and two longer (2.77 Å) Nb–Ge bond lengths. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, three Sn, and one Ge atom. There are one shorter (2.61 Å) and one longer (2.63 Å) Nb–Nb bond lengths. All Nb–Sn bond lengths are 2.87 Å. The Nb–Ge bond length is 2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to ten Nb atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to ten Nb atoms. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to eight Nb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to ten Nb atoms.

36 MATERIALS SCIENCE↗
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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↗
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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.

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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↗
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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↗
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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↗
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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↗
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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↗
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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↗