Materials Data on NaLa(GaSe2)4 by Materials Project

Abstract

NaLa(GaSe2)4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.18–3.32 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.18 Å) and four longer (3.20 Å) La–Se bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.17 Å) and four longer (3.19 Å) La–Se bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.47 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.47 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, and two equivalent Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, and two equivalent Ga3+ atoms. In the fourth Se2- site, Se2- is bonded to one Na1+, one La3+, and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeNaLaGa2 trigonal pyramids.