Materials Data on Na2Zn(GeSe3)2 by Materials Project

Abstract

Na2Ge2ZnSe6 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All Na–Se bond lengths are 3.08 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share edges with two equivalent GeSe4 tetrahedra. All Zn–Se bond lengths are 2.52 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share an edgeedge with one ZnSe4 tetrahedra and an edgeedge with one GeSe4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.44 Å) Ge–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent Ge4+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Na1+, one Zn2+, and one Ge4+ atom to form a mixture of corner and edge-sharing SeNa2ZnGe trigonal pyramids.