Materials Data on Al2ZnSe4 by Materials Project

Abstract

ZnAl2Se4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and corners with eight AlSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.47–2.53 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.34–2.51 Å. In the second Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.32–2.55 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Al3+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two Al3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Zn2+ and two Al3+ atoms to form corner-sharing SeAl2Zn2 tetrahedra. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Al3+ atoms.