Materials Data on Ga3Te3As by Materials Project

Abstract

Ga3AsTe3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to one As3- and three Te2- atoms to form corner-sharing GaTe3As tetrahedra. The Ga–As bond length is 2.51 Å. There are one shorter (2.67 Å) and two longer (2.70 Å) Ga–Te bond lengths. In the second Ga3+ site, Ga3+ is bonded to one As3- and three Te2- atoms to form corner-sharing GaTe3As tetrahedra. The Ga–As bond length is 2.54 Å. There are one shorter (2.58 Å) and two longer (2.71 Å) Ga–Te bond lengths. In the third Ga3+ site, Ga3+ is bonded to two equivalent As3- and two Te2- atoms to form corner-sharing GaTe2As2 tetrahedra. Both Ga–As bond lengths are 2.54 Å. There are one shorter (2.60 Å) and one longer (2.75 Å) Ga–Te bond lengths. As3- is bonded to four Ga3+ atoms to form corner-sharing AsGa4 tetrahedra. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a water-like geometry to two Ga3+ atoms. In the second Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms.