Materials Data on In2GaAs3 by Materials Project

Abstract

In2GaAs3 is Chalcopyrite-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with four equivalent GaAs4 tetrahedra and corners with eight equivalent InAs4 tetrahedra. There are two shorter (2.66 Å) and two longer (2.67 Å) In–As bond lengths. Ga3+ is bonded to four equivalent As3- atoms to form GaAs4 tetrahedra that share corners with four equivalent GaAs4 tetrahedra and corners with eight equivalent InAs4 tetrahedra. All Ga–As bond lengths are 2.54 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four equivalent In3+ atoms to form corner-sharing AsIn4 tetrahedra. In the second As3- site, As3- is bonded to two equivalent In3+ and two equivalent Ga3+ atoms to form corner-sharing AsIn2Ga2 tetrahedra.