Materials Data on Cd2Fe3Cu10(SnSe4)5 by Materials Project

Abstract

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.