Materials Data on NaMnCu3Se4 by Materials Project

Abstract

NaMnCu3Se4 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 MnSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Na–Se bond lengths are 2.73 Å. Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Mn–Se bond lengths are 2.35 Å. Cu+1.67+ 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 MnSe4 tetrahedra. All Cu–Se bond lengths are 2.48 Å. Se2- is bonded to one Na1+, one Mn2+, and three equivalent Cu+1.67+ atoms to form a mixture of distorted edge and corner-sharing SeNaMnCu3 trigonal bipyramids.