Materials Data on Zn4Cu11(SnSe4)5 by Materials Project

Abstract

Cu11Zn4(SnSe4)5 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are five inequivalent Cu+1.09+ sites. In the first Cu+1.09+ site, Cu+1.09+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent ZnSe4 tetrahedra, corners with four SnSe4 tetrahedra, and corners with five CuSe4 tetrahedra. There are three shorter (2.43 Å) and one longer (2.44 Å) Cu–Se bond lengths. In the second Cu+1.09+ site, Cu+1.09+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. In the third Cu+1.09+ site, Cu+1.09+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. In the fourth Cu+1.09+ site, Cu+1.09+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent ZnSe4 tetrahedra, corners with four SnSe4 tetrahedra, and corners with five CuSe4 tetrahedra. There are three shorter (2.43 Å) and one longer (2.44 Å) Cu–Se bond lengths. In the fifth Cu+1.09+ site, Cu+1.09+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Cu–Se bond lengths are 2.46 Å. 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 one shorter (2.50 Å) and three longer (2.51 Å) Zn–Se bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Sn–Se bond lengths are 2.63 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with three equivalent ZnSe4 tetrahedra and corners with nine CuSe4 tetrahedra. There are one shorter (2.61 Å) and three longer (2.64 Å) Sn–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu+1.09+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to two Cu+1.09+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to three Cu+1.09+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu+1.09+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the fifth Se2- site, Se2- is bonded to two Cu+1.09+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra.