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DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.01–3.28 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.14–3.19 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to eight Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.03–3.69 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six Zr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.11 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to five Zr and five Sn atoms. There are two shorter (3.10 Å) and one longer (3.30 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 12-coordinate geometry to nine Zr and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3Sn5 by Materials Project

Eu3Sn5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Eu–Sn bond distances ranging from 3.36–3.62 Å. In the second Eu site, Eu is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Eu–Sn bond distances ranging from 3.26–3.64 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Eu and three Sn atoms. There are two shorter (3.06 Å) and one longer (3.10 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 5-coordinate geometry to five Eu and four Sn atoms. Both Sn–Sn bond lengths are 3.21 Å. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six Eu and four Sn atoms. The Sn–Sn bond length is 3.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn4FeCu10(SnSe4)5 by Materials Project

FeCu10Zn4(SnSe4)5 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Fe3+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Fe–Se bond lengths. There are five inequivalent Cu+1.10+ sites. In the first Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one FeSe4 tetrahedra, corners with three equivalent ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.45 Å. In the second Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one FeSe4 tetrahedra, corners with three ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.45 Å. In the third Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra, corners with four ZnSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Cu–Se bond lengths. In the fourth Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra, corners with four ZnSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Cu–Se bond lengths. In the fifth Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent FeSe4 tetrahedra, corners with two ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.46 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are three shorter (2.50 Å) and one longer (2.51 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. There are three inequivalent Sn+3.60+ sites. In the first Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four ZnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.63 Å) Sn–Se bond lengths. In the second Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Sn–Se bond lengths. In the third Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent FeSe4 tetrahedra, corners with two equivalent ZnSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.63–2.65 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to one Fe3+, two Cu+1.10+, and one Sn+3.60+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the fifth Se2- site, Se2- is bonded to two equivalent Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the sixth Se2- site, Se2- is bonded to two equivalent Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the seventh Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the eighth Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the ninth Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the tenth Se2- site, Se2- is bonded to one Fe3+, two Cu+1.10+, and one Sn+3.60+ atom to form corner-sharing SeFeCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6Sn5 by Materials Project

Nb6Sn5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a 7-coordinate geometry to four equivalent Nb and seven Sn atoms. All Nb–Nb bond lengths are 3.18 Å. There are a spread of Nb–Sn bond distances ranging from 2.96–3.02 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to six Nb and six Sn atoms. There are a spread of Nb–Nb bond distances ranging from 2.74–3.20 Å. There are four shorter (2.92 Å) and two longer (3.17 Å) Nb–Sn bond lengths. In the third Nb site, Nb is bonded in a 12-coordinate geometry to six Nb and six Sn atoms. There are two shorter (2.85 Å) and two longer (3.17 Å) Nb–Nb bond lengths. There are a spread of Nb–Sn bond distances ranging from 2.83–3.06 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to four Nb and six Sn atoms. There are a spread of Nb–Sn bond distances ranging from 2.90–2.97 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to nine Nb atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Nb atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to six Nb and two equivalent Sn atoms. There are one shorter (2.78 Å) and one longer (2.91 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to seven Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNi5Sn by Materials Project

LaNi5Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to eighteen Ni and two Sn atoms. There are six shorter (2.86 Å) and twelve longer (3.22 Å) La–Ni bond lengths. Both La–Sn bond lengths are 3.23 Å. In the second La site, La is bonded in a 6-coordinate geometry to twelve Ni and six equivalent Sn atoms. There are six shorter (2.99 Å) and six longer (3.23 Å) La–Ni bond lengths. All La–Sn bond lengths are 3.35 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three La, seven Ni, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing NiLa3Ni7Sn2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.52 Å. Both Ni–Sn bond lengths are 2.73 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to three equivalent La, three equivalent Ni, and four Sn atoms. There are one shorter (2.61 Å) and three longer (2.99 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and nine Ni atoms. All Ni–Ni bond lengths are 2.86 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and nine Ni atoms. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to four La and ten Ni atoms. There are one shorter (2.61 Å) and three longer (2.99 Å) Sn–Ni bond lengths. In the second Sn site, Sn is bonded in a 1-coordinate geometry to four La and ten Ni atoms. There are one shorter (3.23 Å) and three longer (3.35 Å) Sn–La bond lengths. All Sn–Ni bond lengths are 2.73 Å. In the third Sn site, Sn is bonded in a 1-coordinate geometry to four La and ten Ni atoms. All Sn–La bond lengths are 3.35 Å. All Sn–Ni bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Co2Sn5 by Materials Project

La4Co2Sn5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to two equivalent Co and eight Sn atoms. Both La–Co bond lengths are 3.33 Å. There are a spread of La–Sn bond distances ranging from 3.26–3.72 Å. In the second La site, La is bonded in a 9-coordinate geometry to two equivalent Co and seven Sn atoms. Both La–Co bond lengths are 3.21 Å. There are a spread of La–Sn bond distances ranging from 3.27–3.63 Å. Co is bonded in a 9-coordinate geometry to four La and five Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.60–2.73 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to five La, three equivalent Co, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.31 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven La, one Co, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to six La, two equivalent Co, and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4FeCu10(SnSe4)5 by Materials Project

FeCu10Cd4(SnSe4)5 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Fe3+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Fe–Se bond lengths are 2.46 Å. There are five inequivalent Cu+1.10+ sites. In the first Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra, corners with four CdSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.45 Å) Cu–Se bond lengths. In the second Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra, corners with four CdSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.45 Å) Cu–Se bond lengths. In the third Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra, corners with four equivalent CdSe4 tetrahedra, and corners with four SnSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. In the fourth Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one CdSe4 tetrahedra, corners with three equivalent FeSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.46–2.50 Å. In the fifth Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one FeSe4 tetrahedra, corners with three equivalent CdSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.49 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.69 Å) and two longer (2.70 Å) Cd–Se bond lengths. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.68 Å) and two longer (2.69 Å) Cd–Se bond lengths. There are three inequivalent Sn+3.60+ sites. In the first Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent FeSe4 tetrahedra, corners with two equivalent CdSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.64–2.67 Å. In the second Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Sn–Se bond lengths. In the third Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four CdSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.62–2.64 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Fe3+, two Cu+1.10+, and one Sn+3.60+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to two Cu+1.10+, one Cd2+, and one Sn+3.60+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Cu+1.10+, one Cd2+, and one Sn+3.60+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu+1.10+, one Cd2+, and one Sn+3.60+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the fifth Se2- site, Se2- is bonded to two Cu+1.10+, one Cd2+, and one Sn+3.60+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the sixth Se2- site, Se2- is bonded to two Cu+1.10+, one Cd2+, and one Sn+3.60+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the seventh Se2- site, Se2- is bonded to two Cu+1.10+, one Cd2+, and one Sn+3.60+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the eighth Se2- site, Se2- is bonded to two Cu+1.10+, one Cd2+, and one Sn+3.60+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the ninth Se2- site, Se2- is bonded to two Cu+1.10+, one Cd2+, and one Sn+3.60+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the tenth Se2- site, Se2- is bonded to one Fe3+, two equivalent Cu+1.10+, and one Sn+3.60+ atom to form corner-sharing SeFeCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdFe4Cu10(SnSe4)5 by Materials Project

Fe4Cu10Cd(SnSe4)5 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are one shorter (2.41 Å) and three longer (2.42 Å) Fe–Se bond lengths. In the second Fe3+ site, Fe3+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are three shorter (2.42 Å) and one longer (2.43 Å) Fe–Se bond lengths. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one FeSe4 tetrahedra, corners with three equivalent CdSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.39–2.41 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.45 Å) Cu–Se bond lengths. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four FeSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Cu–Se bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one CdSe4 tetrahedra, corners with three equivalent FeSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.45 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four FeSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Cu–Se bond lengths. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Cd–Se bond lengths are 2.66 Å. There are three inequivalent Sn+3.20+ sites. In the first Sn+3.20+ site, Sn+3.20+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent FeSe4 tetrahedra, corners with two equivalent CdSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.62–2.65 Å. In the second Sn+3.20+ site, Sn+3.20+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four FeSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are one shorter (2.68 Å) and three longer (2.69 Å) Sn–Se bond lengths. In the third Sn+3.20+ site, Sn+3.20+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.69 Å) and two longer (2.70 Å) Sn–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to two Cu1+, one Cd2+, and one Sn+3.20+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to one Fe3+, two equivalent Cu1+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the fifth Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the sixth Se2- site, Se2- is bonded to two equivalent Cu1+, one Cd2+, and one Sn+3.20+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the seventh Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the eighth Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the ninth Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the tenth Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to one Zr and five Sn atoms. The Zr–Zr bond length is 3.20 Å. There are a spread of Zr–Sn bond distances ranging from 3.01–3.35 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three Zr and nine Sn atoms. Both Zr–Zr bond lengths are 3.23 Å. There are a spread of Zr–Sn bond distances ranging from 3.04–3.30 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.98–3.31 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to eight Zr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.35 Å. In the second Sn site, Sn is bonded in a 11-coordinate geometry to five Zr and six Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.99–3.26 Å. In the third Sn site, Sn is bonded in a 7-coordinate geometry to seven Zr and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Fe2Cu10(SnSe4)5 by Materials Project

Fe2Cu10Zn3(SnSe4)5 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Fe3+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe–Se bond lengths. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra, corners with four ZnSe4 tetrahedra, and corners with four SnSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one FeSe4 tetrahedra, corners with three equivalent ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.44 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra, corners with four ZnSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one ZnSe4 tetrahedra, corners with three equivalent FeSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.45 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.45 Å) Cu–Se bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. There are three inequivalent Sn+3.60+ sites. In the first Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent FeSe4 tetrahedra, corners with two equivalent ZnSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are one shorter (2.65 Å) and three longer (2.66 Å) Sn–Se bond lengths. In the second Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four ZnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are three shorter (2.63 Å) and one longer (2.64 Å) Sn–Se bond lengths. In the third Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.67 Å) and two longer (2.68 Å) Sn–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.60+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to two Cu1+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to two Cu1+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu1+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the fifth Se2- site, Se2- is bonded to one Fe3+, two equivalent Cu1+, and one Sn+3.60+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the sixth Se2- site, Se2- is bonded to two Cu1+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the seventh Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the eighth Se2- site, Se2- is bonded to two Cu1+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the ninth Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.60+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the tenth Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.60+ atom to form corner-sharing SeFeCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Linking transients to their host galaxies – II. A comparison of host galaxy properties and rate dependencies across supernova types

ABSTRACT We use the latest data set of supernova (SN) host galaxies to investigate how the host properties – stellar mass, star formation rate (SFR), metallicity, absolute magnitude, and colour–differ across SN types, with redshift-driven selection effects controlled. SN Ib and Ic host galaxies, on average, are more massive, metal-rich, and redder than SN II hosts. For subtypes, SN Ibn and Ic-BL have bluer hosts than their normal SN Ib and Ic siblings; SN IIb has consistent host properties with SN Ib, while hosts of SN IIn are more metal-rich than those of SN II. Hydrogen-deficient superluminous SNe feature bluer and lower luminosity hosts than most subtypes of core-collapse supernova (CC SN). Assuming simple proportionality of CC SN rates and host SFRs does not recover the observed mean host properties; either a population of long-lived progenitors or a metallicity-dependent SN production efficiency better reproduces the observed host properties. Assuming the latter case, the rates of SN II are insensitive to host metallicity, but the rates of SN Ib and Ic are substantially enhanced in metal-rich hosts by a factor of $\sim 10$ per dex increase in metallicity. Hosts of SN Ia are diverse in their observed properties; subtypes including SN Ia-91T, Ia-02cx, and Ia-CSM prefer star-forming hosts, while subtypes like SN Ia-91bg and Ca-rich prefer quiescent hosts. The rates of SN Ia-91T, Ia-02cx, and Ia-CSM are closely dependent on, or even proportional to, their host SFRs, indicating relatively short-lived progenitors. Conversely, the rates of SN Ia-91bg and Ca-rich transients are proportional to the total stellar mass, favouring long-lived progenitors.

Qin, Yu-Jing (ORCID:0000000336586026)↗
DOE OSTI2020

Materials Data on LiSn by Materials Project

LiSn crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to eight Sn atoms. There are a spread of Li–Sn bond distances ranging from 3.11–3.17 Å. In the second Li site, Li is bonded in a 12-coordinate geometry to eight Sn atoms. There are four shorter (3.05 Å) and four longer (3.14 Å) Li–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Li and four equivalent Sn atoms to form a mixture of distorted corner and face-sharing SnLi8Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.05 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to eight Li and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to eight Li and two equivalent Sn atoms. There are a spread of Sn–Li bond distances ranging from 3.05–3.15 Å. Both Sn–Sn bond lengths are 3.05 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Sn5Rh3 by Materials Project

La2Rh3Sn5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. La is bonded in a 2-coordinate geometry to one Rh and eight Sn atoms. The La–Rh bond length is 3.35 Å. There are a spread of La–Sn bond distances ranging from 3.23–3.58 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six Sn atoms. There are four shorter (2.70 Å) and two longer (2.89 Å) Rh–Sn bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to one La and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.60–2.71 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent La, three Rh, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.01 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Rh atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four equivalent La, three Rh, and four Sn atoms. Both Sn–Sn bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10(Ga2Sn)3 by Materials Project

Na10(Ga2Sn)3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to three Ga and three Sn atoms. There are a spread of Na–Ga bond distances ranging from 3.19–3.32 Å. There are two shorter (3.32 Å) and one longer (3.41 Å) Na–Sn bond lengths. In the second Na site, Na is bonded in a 8-coordinate geometry to six Ga and two equivalent Sn atoms. There are two shorter (3.19 Å) and four longer (3.29 Å) Na–Ga bond lengths. Both Na–Sn bond lengths are 3.48 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to three Ga and two Sn atoms. There are one shorter (3.28 Å) and two longer (3.31 Å) Na–Ga bond lengths. There are one shorter (3.26 Å) and one longer (3.35 Å) Na–Sn bond lengths. In the fourth Na site, Na is bonded in a 6-coordinate geometry to four Ga and three Sn atoms. There are a spread of Na–Ga bond distances ranging from 3.41–3.57 Å. There are two shorter (3.30 Å) and one longer (3.45 Å) Na–Sn bond lengths. In the fifth Na site, Na is bonded in a 4-coordinate geometry to four equivalent Sn atoms. All Na–Sn bond lengths are 3.30 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to five Na, five Ga, and one Sn atom. There are a spread of Ga–Ga bond distances ranging from 2.71–2.78 Å. The Ga–Sn bond length is 2.83 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to six Na and five Ga atoms. There are one shorter (2.73 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to five Na, five Ga, and one Sn atom. The Ga–Ga bond length is 2.76 Å. The Ga–Sn bond length is 2.77 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to nine Na and one Ga atom. In the second Sn site, Sn is bonded to ten Na and two equivalent Ga atoms to form edge-sharing SnNa10Ga2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiSn by Materials Project

NiSn crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to four Ni and seven Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.68–3.03 Å. There are a spread of Ni–Sn bond distances ranging from 2.62–2.86 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Ni and six Sn atoms. There are two shorter (2.63 Å) and one longer (2.82 Å) Ni–Ni bond lengths. There are a spread of Ni–Sn bond distances ranging from 2.57–2.66 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to three Ni and seven Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.65–2.84 Å. In the fourth Ni site, Ni is bonded in a 8-coordinate geometry to four Ni and six Sn atoms. Both Ni–Ni bond lengths are 2.61 Å. There are two shorter (2.54 Å) and four longer (2.62 Å) Ni–Sn bond lengths. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six Sn atoms. There are four shorter (2.65 Å) and two longer (2.68 Å) Ni–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10Zn7Sn7H24(S13O6)2 by Materials Project

Na10Zn7Sn7H24(S13O6)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded in an octahedral geometry to six O atoms. All Na–O bond lengths are 2.34 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to three equivalent S and three equivalent O atoms. All Na–S bond lengths are 2.89 Å. All Na–O bond lengths are 2.77 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to three S and three O atoms. There are a spread of Na–S bond distances ranging from 2.88–3.00 Å. There are a spread of Na–O bond distances ranging from 2.65–2.70 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to three S and three O atoms. There are one shorter (2.89 Å) and two longer (2.92 Å) Na–S bond lengths. There are one shorter (2.73 Å) and two longer (2.75 Å) Na–O bond lengths. In the fifth Na site, Na is bonded in an octahedral geometry to six O atoms. All Na–O bond lengths are 2.34 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to three equivalent S and three equivalent O atoms. All Na–S bond lengths are 2.95 Å. All Na–O bond lengths are 2.70 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four S atoms to form ZnS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with three equivalent SnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.36 Å) Zn–S bond lengths. In the second Zn site, Zn is bonded to four S atoms to form ZnS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with three SnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.37 Å. In the third Zn site, Zn is bonded to four S atoms to form ZnS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and corners with four SnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.31–2.47 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four S atoms to form SnS4 tetrahedra that share corners with four ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.42–2.44 Å. In the second Sn site, Sn is bonded to four S atoms to form SnS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra and corners with three ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.40–2.53 Å. In the third Sn site, Sn is bonded to four S atoms to form SnS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with three equivalent SnS4 tetrahedra. All Sn–S bond lengths are 2.42 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are ten inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four Zn atoms. In the second S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the third S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the fourth S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the fifth S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the sixth S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the seventh S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the eighth S site, S is bonded in a tetrahedral geometry to three equivalent Zn and one Sn atom. In the ninth S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the tenth S site, S is bonded in a trigonal non-coplanar geometry to one Na and two Sn atoms. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to three Na and two H atoms. In the second O site, O is bonded in a distorted water-like geometry to three Na and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to three Na and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to three Na and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSn2(SO4)3 by Materials Project

LiSn2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four SO4 tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. There are two inequivalent Sn+2.50+ sites. In the first Sn+2.50+ site, Sn+2.50+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.23–2.35 Å. In the second Sn+2.50+ site, Sn+2.50+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six SO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.34–2.65 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SnO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–65°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SnO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SnO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–58°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+2.50+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+2.50+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.50+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+2.50+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sn+2.50+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.50+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+2.50+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+2.50+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.50+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+2.50+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.50+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+2.50+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Fe3Cu3(SnO8)2 by Materials Project

Li4Fe3Cu3(SnO8)2 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four CuO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.92–2.10 Å. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one CuO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent SnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Li–O bond distances ranging from 1.84–1.96 Å. In the third Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.85–2.01 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four FeO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with four CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cu–O bond distances ranging from 1.93–2.08 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cu–O bond distances ranging from 1.93–2.11 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cu–O bond distances ranging from 1.89–2.11 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Sn–O bond distances ranging from 2.06–2.16 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CuO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CuO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Sn–O bond distances ranging from 2.07–2.16 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom. In the second O site, O is bonded to one Li, two Cu, and one Sn atom to form distorted OLiCu2Sn trigonal pyramids that share corners with two equivalent OLiFeCu2 tetrahedra, a cornercorner with one OLiFeCuSn trigonal pyramid, and edges with two OLiFeCuSn trigonal pyramids. In the third O site, O is bonded to one Li, one Fe, and two Cu atoms to form distorted OLiFeCu2 trigonal pyramids that share corners with four OLiFeCu2 tetrahedra, a cornercorner with one OLiFeCuSn trigonal pyramid, and edges with two OLiFeCuSn trigonal pyramids. In the fourth O site, O is bonded to one Li, one Fe, and two Cu atoms to form corner-sharing OLiFeCu2 tetrahedra. In the fifth O site, O is bonded to one Li, two Fe, and one Cu atom to form distorted OLiFe2Cu tetrahedra that share corners with two equivalent OLiFe2Sn tetrahedra and corners with two equivalent OLiFeCuSn trigonal pyramids. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom. In the seventh O site, O is bonded to one Li, one Fe, one Cu, and one Sn atom to form distorted OLiFeCuSn trigonal pyramids that share corners with two equivalent OLiFeCu2 tetrahedra, a cornercorner with one OLiCu2Sn trigonal pyramid, and edges with two OLiCu2Sn trigonal pyramids. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Cu, and one Sn atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Sn atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom. In the twelfth O site, O is bonded to one Li, one Fe, one Cu, and one Sn atom to form distorted OLiFeCuSn trigonal pyramids that share corners with three OLiFe2Cu tetrahedra, a cornercorner with one OLiFeCu2 trigonal pyramid, and an edgeedge with one OLiFe2Sn tetrahedra. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Cu atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom. In the fifteenth O site, O is bonded to one Li, two Fe, and one Sn atom to form distorted OLiFe2Sn tetrahedra that share corners with two equivalent OLiFe2Cu tetrahedra, corners with two OLiFeCu2 trigonal pyramids, and an edgeedge with one OLiFeCuSn trigonal pyramid. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom.

36 MATERIALS SCIENCE↗