Materials Data on LaGaSe2O by Materials Project

Abstract

(LaO)GaSe2 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one GaSe2 sheet oriented in the (0, 0, 1) direction and one LaO sheet oriented in the (0, 0, 1) direction. In the GaSe2 sheet, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.47 Å) Ga–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one Ga3+ atom. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the LaO sheet, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.44 Å. O2- is bonded to four equivalent La3+ atoms to form a mixture of distorted corner and edge-sharing OLa4 tetrahedra.