Materials Data on K3GaSe3 by Materials Project

Abstract

K3GaSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.27–3.72 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.96 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.27–3.63 Å. Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.41–2.52 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one Ga3+ atom.