Materials Data on Al4InAgTe8 by Materials Project

Abstract

AgInAl4Te8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with eight AlTe4 tetrahedra. There are two shorter (2.80 Å) and two longer (2.82 Å) Ag–Te bond lengths. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with eight AlTe4 tetrahedra. There are two shorter (2.87 Å) and two longer (2.88 Å) In–Te bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Te2- atoms to form AlTe4 tetrahedra that share corners with two equivalent AgTe4 tetrahedra, corners with two equivalent InTe4 tetrahedra, and corners with four equivalent AlTe4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.71 Å) Al–Te bond lengths. In the second Al3+ site, Al3+ is bonded to four Te2- atoms to form AlTe4 tetrahedra that share corners with two equivalent AgTe4 tetrahedra, corners with two equivalent InTe4 tetrahedra, and corners with four equivalent AlTe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.73 Å) Al–Te bond lengths. In the third Al3+ site, Al3+ is bonded to four Te2- atoms to form AlTe4 tetrahedra that share corners with two equivalent AgTe4 tetrahedra, corners with two equivalent InTe4 tetrahedra, and corners with four AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.61–2.71 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two Al3+ atoms. In the second Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one In3+ and two Al3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Al3+ atoms. In the fourth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one In3+ and two Al3+ atoms.