Materials Data on NaTiCu3Se4 by Materials Project

Abstract

NaTiCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Na1+ is bonded to four equivalent Se2- atoms to form NaSe4 tetrahedra that share corners with four equivalent TiSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Na–Se bond lengths are 2.72 Å. Ti4+ is bonded to four equivalent Se2- atoms to form TiSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ti–Se bond lengths are 2.39 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent TiSe4 tetrahedra. All Cu–Se bond lengths are 2.50 Å. Se2- is bonded to one Na1+, one Ti4+, and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeNaTiCu3 trigonal bipyramids.