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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cd2Fe3Cu10(SnSe4)5 by Materials Project

Fe3Cu10Cd2(SnSe4)5 is Clathrate-derived structured and crystallizes in the orthorhombic Fmm2 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. All Fe–Se bond lengths are 2.43 Å. 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 equivalent CuSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe–Se bond lengths. There are three 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 FeSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. All Cu–Se bond lengths are 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 corners with two equivalent FeSe4 tetrahedra, corners with two 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 2.42–2.45 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 equivalent CdSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Cu–Se bond lengths. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Cd–Se bond lengths are 2.67 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 four FeSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Sn–Se bond lengths are 2.68 Å. In the second Sn+3.20+ site, Sn+3.20+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one CdSe4 tetrahedra, corners with three FeSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are one shorter (2.63 Å) and three longer (2.65 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 a cornercorner with one FeSe4 tetrahedra, corners with three equivalent CdSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.61–2.64 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Fe3+, two Cu+1.10+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to one Fe3+, two equivalent Cu+1.10+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to one Fe3+, two equivalent Cu+1.10+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to two equivalent Cu+1.10+, one Cd2+, and one Sn+3.20+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the fifth Se2- site, Se2- is bonded to two equivalent Cu+1.10+, one Cd2+, and one Sn+3.20+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the sixth Se2- site, Se2- is bonded to one Fe3+, two equivalent Cu+1.10+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the seventh Se2- site, Se2- is bonded to one Fe3+, two equivalent Cu+1.10+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the eighth Se2- site, Se2- is bonded to two Cu+1.10+, one Cd2+, and one Sn+3.20+ atom to form corner-sharing SeCdCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdFeCu4(SnSe4)2 by Materials Project

FeCu4Cd(SnSe4)2 is Clathrate-derived structured and crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Fe–Se bond lengths are 2.45 Å. Cu+1.25+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent FeSe4 tetrahedra, corners with two equivalent CdSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.45 Å) Cu–Se bond lengths. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Cd–Se bond lengths are 2.66 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Sn–Se bond lengths are 2.62 Å. In the second Sn3+ site, Sn3+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Sn–Se bond lengths are 2.66 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu+1.25+, one Cd2+, and one Sn3+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to one Fe3+, two equivalent Cu+1.25+, and one Sn3+ 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 tetragonal I-4 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 one shorter (2.42 Å) and three longer (2.43 Å) Fe–Se bond lengths. There are four 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 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 2.41–2.45 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. In the third Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. 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. Cd2+ is bonded to four equivalent 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 2.65 Å. There are two inequivalent Sn+3.20+ sites. In the first Sn+3.20+ site, Sn+3.20+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Sn–Se bond lengths are 2.67 Å. In the second Sn+3.20+ site, Sn+3.20+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one CdSe4 tetrahedra, corners with three equivalent FeSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.63–2.66 Å. There are five 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 one Fe3+, two Cu1+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to two Cu1+, one Cd2+, and one Sn+3.20+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to one Fe3+, two 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.

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↗