Materials Data on TaNb(Cu3Se4)2 by Materials Project

Abstract

TaNb(Cu3Se4)2 is Stannite-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ta5+ is bonded to four equivalent Se2- atoms to form TaSe4 tetrahedra that share edges with six equivalent CuSe4 tetrahedra. All Ta–Se bond lengths are 2.47 Å. Nb5+ is bonded to four equivalent Se2- atoms to form NbSe4 tetrahedra that share edges with six equivalent CuSe4 tetrahedra. All Nb–Se bond lengths are 2.47 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent CuSe4 tetrahedra, an edgeedge with one TaSe4 tetrahedra, and an edgeedge with one NbSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Nb5+ and three equivalent Cu1+ atoms to form distorted SeNbCu3 tetrahedra that share corners with six equivalent SeTaCu3 tetrahedra and edges with three equivalent SeNbCu3 tetrahedra. In the second Se2- site, Se2- is bonded to one Ta5+ and three equivalent Cu1+ atoms to form distorted SeTaCu3 tetrahedra that share corners with six equivalent SeNbCu3 tetrahedra and edges with three equivalent SeTaCu3 tetrahedra.