Materials Data on K3Ga3As4 by Materials Project

Abstract

K3Ga3As4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of K–As bond distances ranging from 3.32–3.67 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of K–As bond distances ranging from 3.31–3.56 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing GaAs4 tetrahedra. There are a spread of Ga–As bond distances ranging from 2.50–2.60 Å. In the second Ga3+ site, Ga3+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing GaAs4 tetrahedra. All Ga–As bond lengths are 2.56 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to four K1+ and three Ga3+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to five K1+ and three Ga3+ atoms.