Materials Data on LiGaSe2 by Materials Project

Abstract

LiGaSe2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with four equivalent LiSe4 tetrahedra and corners with eight equivalent GaSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.55–2.60 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight equivalent LiSe4 tetrahedra. There are one shorter (2.43 Å) and three longer (2.45 Å) Ga–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Li1+ and two equivalent Ga3+ atoms to form corner-sharing SeLi2Ga2 tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Li1+ and two equivalent Ga3+ atoms to form corner-sharing SeLi2Ga2 tetrahedra.