Materials Data on Na2Zn3Se4 by Materials Project

Abstract

Na2Zn3Se4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.19–3.56 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.49 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing ZnSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.60 Å) Zn–Se bond lengths. Se2- is bonded in a 7-coordinate geometry to four equivalent Na1+ and three Zn2+ atoms.