Materials Data on Al4InAgSe8 by Materials Project

Abstract

AgInAl4Se8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with eight AlSe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.66 Å) Ag–Se bond lengths. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with eight AlSe4 tetrahedra. There are two shorter (2.66 Å) and two longer (2.67 Å) In–Se bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra, corners with two equivalent InSe4 tetrahedra, and corners with four equivalent AlSe4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.49 Å) Al–Se bond lengths. In the second Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra, corners with two equivalent InSe4 tetrahedra, and corners with four equivalent AlSe4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.51 Å) Al–Se bond lengths. In the third Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra, corners with two equivalent InSe4 tetrahedra, and corners with four AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.38–2.48 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two Al3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one In3+ and two Al3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two Al3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one In3+ and two Al3+ atoms.