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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↗
DOE OSTI2020

Materials Data on ZrMn6GaSn5 by Materials Project

ZrMn6GaSn5 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Zr is bonded to three equivalent Ga and five Sn atoms to form distorted ZrGa3Sn5 hexagonal bipyramids that share corners with three equivalent GaZr3Mn6Sn3 cuboctahedra, corners with three equivalent SnZr3Mn6Ga3 cuboctahedra, edges with three equivalent GaZr3Mn6Sn3 cuboctahedra, edges with three equivalent SnZr3Mn6Ga3 cuboctahedra, and edges with six equivalent ZrGa3Sn5 hexagonal bipyramids. All Zr–Ga bond lengths are 3.09 Å. There are two shorter (2.92 Å) and three longer (3.09 Å) Zr–Sn bond lengths. Mn is bonded in a 12-coordinate geometry to one Ga and five Sn atoms. The Mn–Ga bond length is 2.64 Å. There are a spread of Mn–Sn bond distances ranging from 2.67–2.78 Å. Ga is bonded to three equivalent Zr, six equivalent Mn, and three equivalent Sn atoms to form distorted GaZr3Mn6Sn3 cuboctahedra that share corners with three equivalent SnZr3Mn6Ga3 cuboctahedra, corners with three equivalent ZrGa3Sn5 hexagonal bipyramids, edges with six equivalent GaZr3Mn6Sn3 cuboctahedra, edges with three equivalent ZrGa3Sn5 hexagonal bipyramids, and faces with three equivalent SnZr3Mn6Ga3 cuboctahedra. All Ga–Sn bond lengths are 3.09 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to one Zr and six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the fourth Sn site, Sn is bonded to three equivalent Zr, six equivalent Mn, and three equivalent Ga atoms to form distorted SnZr3Mn6Ga3 cuboctahedra that share corners with three equivalent GaZr3Mn6Sn3 cuboctahedra, corners with three equivalent ZrGa3Sn5 hexagonal bipyramids, edges with six equivalent SnZr3Mn6Ga3 cuboctahedra, edges with three equivalent ZrGa3Sn5 hexagonal bipyramids, and faces with three equivalent GaZr3Mn6Sn3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(Sn2Rh)2 by Materials Project

La(RhSn2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to seven Sn atoms. There are a spread of La–Sn bond distances ranging from 3.22–3.38 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 2.72–2.92 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 2.73–2.84 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent La and four Rh atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent La and three equivalent Rh atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent La 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 Al(V4Sn)3 by Materials Project

Al(V4Sn)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six V, two equivalent Al, and two equivalent Sn atoms. There are a spread of V–V bond distances ranging from 2.27–3.02 Å. Both V–Al bond lengths are 2.72 Å. Both V–Sn bond lengths are 2.79 Å. In the second V site, V is bonded in a 6-coordinate geometry to two V and four Sn atoms. The V–V bond length is 2.46 Å. All V–Sn bond lengths are 2.76 Å. In the third V site, V is bonded in a 6-coordinate geometry to four V, one Al, and three Sn atoms. There are a spread of V–V bond distances ranging from 2.41–2.91 Å. The V–Al bond length is 2.65 Å. There are two shorter (2.78 Å) and one longer (2.81 Å) V–Sn bond lengths. In the fourth V site, V is bonded in a 3-coordinate geometry to ten V, two equivalent Al, and two equivalent Sn atoms. There are one shorter (2.28 Å) and one longer (2.67 Å) V–V bond lengths. Both V–Al bond lengths are 2.72 Å. Both V–Sn bond lengths are 2.78 Å. In the fifth V site, V is bonded in a 6-coordinate geometry to two equivalent V and four Sn atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) V–V bond lengths. There are two shorter (2.75 Å) and two longer (2.76 Å) V–Sn bond lengths. Al is bonded to twelve V atoms to form AlV12 cuboctahedra that share edges with two equivalent SnV12 cuboctahedra, edges with four equivalent AlV12 cuboctahedra, and faces with eight equivalent SnV12 cuboctahedra. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve V atoms to form SnV12 cuboctahedra that share edges with two equivalent AlV12 cuboctahedra, edges with four equivalent SnV12 cuboctahedra, and faces with eight equivalent SnV12 cuboctahedra. In the second Sn site, Sn is bonded to twelve V atoms to form SnV12 cuboctahedra that share edges with six equivalent SnV12 cuboctahedra, faces with four equivalent AlV12 cuboctahedra, and faces with four equivalent SnV12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Ga2Sn3 by Materials Project

Sm3Ga2Sn3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to four equivalent Ga and five Sn atoms. There are two shorter (3.00 Å) and two longer (3.33 Å) Sm–Ga bond lengths. There are a spread of Sm–Sn bond distances ranging from 3.11–3.44 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to four equivalent Ga and six Sn atoms. There are two shorter (3.26 Å) and two longer (3.35 Å) Sm–Ga bond lengths. There are a spread of Sm–Sn bond distances ranging from 3.18–3.45 Å. Ga is bonded in a 1-coordinate geometry to six Sm, one Ga, and three Sn atoms. The Ga–Ga bond length is 3.09 Å. There are two shorter (2.93 Å) and one longer (3.14 Å) Ga–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Sm, two equivalent Ga, and one Sn atom. The Sn–Sn bond length is 2.96 Å. In the second Sn site, Sn is bonded in a 5-coordinate geometry to five Sm, two equivalent Ga, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(Co2Sn)4 by Materials Project

Pr3Co8Sn4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight Co and six Sn atoms. There are a spread of Pr–Co bond distances ranging from 3.17–3.62 Å. There are a spread of Pr–Sn bond distances ranging from 3.23–3.30 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to six equivalent Pr and four Sn atoms. There are three shorter (2.58 Å) and one longer (2.68 Å) Co–Sn bond lengths. In the second Co site, Co is bonded to two equivalent Pr, seven Co, and three equivalent Sn atoms to form CoPr2Co7Sn3 cuboctahedra that share corners with four equivalent CoPr2Co7Sn3 cuboctahedra, corners with five equivalent SnPr4Co8 cuboctahedra, faces with six equivalent SnPr4Co8 cuboctahedra, and faces with eight CoPr2Co7Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.57 Å. All Co–Sn bond lengths are 2.70 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to four equivalent Pr, four Co, and four Sn atoms. The Co–Co bond length is 2.45 Å. There are a spread of Co–Sn bond distances ranging from 2.72–2.87 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 SnPr4Co8 cuboctahedra, faces with six equivalent SnPr4Co8 cuboctahedra, and faces with eight CoPr2Co7Sn3 cuboctahedra. All Co–Sn bond lengths are 2.71 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Pr and four Co atoms. In the second Sn site, Sn is bonded to four equivalent Pr and eight Co atoms to form distorted SnPr4Co8 cuboctahedra that share corners with four equivalent SnPr4Co8 cuboctahedra, corners with six CoPr2Co7Sn3 cuboctahedra, faces with eight CoPr2Co7Sn3 cuboctahedra, and faces with eight equivalent SnPr4Co8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce10(NiSn)3 by Materials Project

Ce10(NiSn)3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to two Ni and three Sn atoms. There are one shorter (2.79 Å) and one longer (2.91 Å) Ce–Ni bond lengths. There are one shorter (3.22 Å) and two longer (3.31 Å) Ce–Sn bond lengths. In the second Ce site, Ce is bonded in a 4-coordinate geometry to two equivalent Ce, three Ni, and two equivalent Sn atoms. Both Ce–Ce bond lengths are 2.94 Å. There are two shorter (2.94 Å) and one longer (3.44 Å) Ce–Ni bond lengths. Both Ce–Sn bond lengths are 3.24 Å. In the third Ce site, Ce is bonded to two equivalent Ni and three Sn atoms to form a mixture of distorted corner and face-sharing CeNi2Sn3 trigonal bipyramids. Both Ce–Ni bond lengths are 2.80 Å. There are one shorter (3.15 Å) and two longer (3.28 Å) Ce–Sn bond lengths. In the fourth Ce site, Ce is bonded in a 1-coordinate geometry to two equivalent Ce, three Ni, and three Sn atoms. There are a spread of Ce–Ni bond distances ranging from 2.84–3.46 Å. There are two shorter (3.25 Å) and one longer (3.50 Å) Ce–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to eight Ce and one Ni atom. The Ni–Ni bond length is 2.70 Å. In the second Ni site, Ni is bonded in a 6-coordinate geometry to eight Ce and one Sn atom. The Ni–Sn bond length is 2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Ce and one Ni atom. In the second Sn site, Sn is bonded in a distorted q6 geometry to ten Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12Sn3Sb by Materials Project

Nb12Sn3Sb 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 Sn, and two equivalent Sb atoms. There are one shorter (2.61 Å) and one longer (2.72 Å) Nb–Nb bond lengths. Both Nb–Sn bond lengths are 2.99 Å. Both Nb–Sb bond lengths are 2.97 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 2.59 Å. There are two shorter (2.96 Å) and two longer (2.99 Å) Nb–Sn bond lengths. In the third Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four Sn atoms. There are one shorter (2.61 Å) and one longer (2.72 Å) Nb–Nb bond lengths. There are two shorter (2.96 Å) and two longer (2.99 Å) Nb–Sn bond lengths. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Sn, and two equivalent Sb atoms. There are one shorter (2.63 Å) and one longer (2.71 Å) Nb–Nb bond lengths. Both Nb–Sn bond lengths are 2.98 Å. Both Nb–Sb bond lengths are 2.97 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, three Sn, and one Sb atom. There are one shorter (2.61 Å) and one longer (2.71 Å) Nb–Nb bond lengths. There are one shorter (2.97 Å) and two longer (2.99 Å) Nb–Sn bond lengths. The Nb–Sb bond length is 2.96 Å. 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 six equivalent SnNb12 cuboctahedra, faces with four equivalent SnNb12 cuboctahedra, and faces with four equivalent SbNb12 cuboctahedra. In the second Sn site, Sn is bonded to twelve Nb atoms to form SnNb12 cuboctahedra that share edges with two equivalent SbNb12 cuboctahedra, edges with four equivalent SnNb12 cuboctahedra, and faces with eight equivalent SnNb12 cuboctahedra. Sb is bonded to twelve Nb atoms to form SbNb12 cuboctahedra that share edges with two equivalent SnNb12 cuboctahedra, edges with four equivalent SbNb12 cuboctahedra, and faces with eight equivalent SnNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(Sn2Rh)2 by Materials Project

Pr(RhSn2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to seven Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.20–3.39 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 2.72–2.90 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 2.73–2.85 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Pr and four Rh atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Pr and three equivalent Rh atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Pr 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 Mg16Al12Sn by Materials Project

Mg16Al12Sn is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to three Mg, six Al, and one Sn atom. There are two shorter (3.07 Å) and one longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.08–3.10 Å. The Mg–Sn bond length is 3.10 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. There are one shorter (3.13 Å) and two longer (3.18 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.10–3.24 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to four Mg, six Al, and one Sn atom. All Mg–Mg bond lengths are 3.05 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.12 Å. The Mg–Sn bond length is 3.45 Å. In the fourth 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 3.12–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.15 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, five Al, and one Sn atom. There are a spread of Mg–Mg bond distances ranging from 3.06–3.25 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.24 Å. The Mg–Sn bond length is 3.16 Å. In the sixth 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 3.11–3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.22 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, five Al, and one Sn atom. There are two shorter (3.15 Å) and one longer (3.17 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.90–3.24 Å. The Mg–Sn bond length is 3.12 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.06–3.14 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, five Al, and one Sn atom. The Mg–Mg bond length is 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.21 Å. The Mg–Sn bond length is 3.13 Å. In the tenth 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 2.92–3.12 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and two longer (2.74 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Sn atom. Both Al–Al bond lengths are 2.72 Å. The Al–Sn bond length is 2.92 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.75 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Sn atom. There are one shorter (2.67 Å) and one longer (2.81 Å) Al–Al bond lengths. The Al–Sn bond length is 3.02 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 2.78 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.70 Å. In the seventh 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. Sn is bonded in a 10-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti6Sn5 by Materials Project

Ti6Sn5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 7-coordinate geometry to four equivalent Ti and seven Sn atoms. All Ti–Ti bond lengths are 3.12 Å. There are a spread of Ti–Sn bond distances ranging from 2.85–2.99 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to six Ti and six Sn atoms. Both Ti–Ti bond lengths are 2.86 Å. There are four shorter (2.83 Å) and two longer (3.04 Å) Ti–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Ti atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Ti atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Ti and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.86 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(MnSn)6 by Materials Project

HoMn6Sn6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho is bonded to eight Sn atoms to form distorted edge-sharing HoSn8 hexagonal bipyramids. There are two shorter (3.00 Å) and six longer (3.15 Å) Ho–Sn bond lengths. Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.73–2.83 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to one Ho, six equivalent Mn, and one Sn atom. The Sn–Sn bond length is 3.00 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Ho and six equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(MnSn)6 by Materials Project

TbMn6Sn6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tb is bonded to eight Sn atoms to form distorted edge-sharing TbSn8 hexagonal bipyramids. There are two shorter (3.00 Å) and six longer (3.15 Å) Tb–Sn bond lengths. Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.74–2.83 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to one Tb, six equivalent Mn, and one Sn atom. The Sn–Sn bond length is 3.00 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Tb and six equivalent Mn atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(CuSn)4 by Materials Project

Dy3Cu4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to six Sn atoms to form distorted edge-sharing DySn6 octahedra. There are four shorter (3.04 Å) and two longer (3.18 Å) Dy–Sn bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to six equivalent Cu and six Sn atoms. There are four shorter (3.17 Å) and two longer (3.20 Å) Dy–Cu bond lengths. There are two shorter (3.17 Å) and four longer (3.27 Å) Dy–Sn bond lengths. Cu is bonded in a 8-coordinate geometry to three equivalent Dy, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.62 Å. There are a spread of Cu–Sn bond distances ranging from 2.62–2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Dy and six equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Dy, two equivalent Cu, and one Sn atom. The Sn–Sn bond length is 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(MnSn)6 by Materials Project

YMn6Sn6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Y is bonded to eight Sn atoms to form distorted edge-sharing YSn8 hexagonal bipyramids. There are two shorter (3.00 Å) and six longer (3.15 Å) Y–Sn bond lengths. Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.74–2.84 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Mn atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to one Y, six equivalent Mn, and one Sn atom. The Sn–Sn bond length is 3.00 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(AgSn)4 by Materials Project

Dy3Ag4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to eight equivalent Ag and six Sn atoms to form distorted face-sharing DyAg8Sn6 octahedra. All Dy–Ag bond lengths are 3.78 Å. There are four shorter (3.21 Å) and two longer (3.31 Å) Dy–Sn bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to six equivalent Ag and six Sn atoms. There are four shorter (3.27 Å) and two longer (3.42 Å) Dy–Ag bond lengths. There are two shorter (3.32 Å) and four longer (3.34 Å) Dy–Sn bond lengths. Ag is bonded in a 12-coordinate geometry to five Dy, three equivalent Ag, and four Sn atoms. There are one shorter (2.93 Å) and two longer (3.42 Å) Ag–Ag bond lengths. There are a spread of Ag–Sn bond distances ranging from 2.74–2.83 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Dy and six equivalent Ag atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Dy, two equivalent Ag, and one Sn atom. The Sn–Sn bond length is 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2(SnSb2)3 by Materials Project

Ba2Sn3Sb6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.59–4.00 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.53–3.90 Å. There are three inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded in a distorted T-shaped geometry to three Sb2- atoms. There are one shorter (2.93 Å) and two longer (2.97 Å) Sn–Sb bond lengths. In the second Sn+2.67+ site, Sn+2.67+ is bonded to four Sb2- atoms to form corner-sharing SnSb4 tetrahedra. There are two shorter (2.86 Å) and two longer (2.90 Å) Sn–Sb bond lengths. In the third Sn+2.67+ site, Sn+2.67+ is bonded in a distorted T-shaped geometry to three Sb2- atoms. There are one shorter (2.95 Å) and two longer (2.96 Å) Sn–Sb bond lengths. There are six inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Sb2- atoms. Both Sb–Sb bond lengths are 2.98 Å. In the second Sb2- site, Sb2- is bonded to two Ba2+ and three Sn+2.67+ atoms to form a mixture of distorted corner and edge-sharing SbBa2Sn3 trigonal bipyramids. In the third Sb2- site, Sb2- is bonded to two equivalent Ba2+ and three Sn+2.67+ atoms to form a mixture of distorted corner and edge-sharing SbBa2Sn3 trigonal bipyramids. In the fourth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one Sn+2.67+, and two equivalent Sb2- atoms. Both Sb–Sb bond lengths are 2.96 Å. In the fifth Sb2- site, Sb2- is bonded to two equivalent Ba2+ and three Sn+2.67+ atoms to form a mixture of distorted corner and edge-sharing SbBa2Sn3 trigonal bipyramids. In the sixth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Sb2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2NiSn6 by Materials Project

Lu2NiSn6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Lu–Sn bond distances ranging from 3.15–3.43 Å. Ni is bonded in a body-centered cubic geometry to eight Sn atoms. There are four shorter (2.70 Å) and four longer (2.71 Å) Ni–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Lu and two equivalent Ni atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Lu and two equivalent Ni atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Lu and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.02 Å.

36 MATERIALS SCIENCE↗