Materials Data on Na3GaSe3 by Materials Project

Na3GaSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.96–3.60 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.92–3.49 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.99–3.64 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 2.40–2.50 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to six Na1+ and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six Na1+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to six Na1+ and one Ga3+ atom.