Materials Data on Na2Zn2Se3 by Materials Project

Abstract

Na2Zn2Se3 is Spinel-like structured and crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.90–3.14 Å. Zn2+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing ZnSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.42–2.57 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Zn2+ atoms to form distorted SeNa3Zn3 pentagonal pyramids that share corners with six equivalent SeNa2Zn2 tetrahedra and edges with six equivalent SeNa3Zn3 pentagonal pyramids. In the second Se2- site, Se2- is bonded to two equivalent Na1+ and two equivalent Zn2+ atoms to form distorted corner-sharing SeNa2Zn2 tetrahedra.