Materials Data on CdFe4Cu10(SnSe4)5 by Materials Project

Abstract

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.