Materials Data on MnCdCu4(SnSe4)2 by Materials Project

Abstract

MnCu4Cd(SnSe4)2 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Mn–Se bond lengths are 2.55 Å. There are two 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 MnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.46 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one MnSe4 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 2.41–2.45 Å. 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 2.68 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra, corners with two 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. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu1+, one Cd2+, and one Sn4+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to one Mn2+, two Cu1+, and one Sn4+ atom to form corner-sharing SeMnCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to one Mn2+, two equivalent Cu1+, and one Sn4+ atom to form corner-sharing SeMnCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to two equivalent Cu1+, one Cd2+, and one Sn4+ atom to form corner-sharing SeCdCu2Sn tetrahedra.