Materials Data on LiInSe2 by Materials Project

Abstract

LiInSe2 is Lavarevi\'{c}ite-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 InSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.58–2.60 Å. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight equivalent LiSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.62–2.64 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Li1+ and two equivalent In3+ atoms to form corner-sharing SeLi2In2 tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Li1+ and two equivalent In3+ atoms to form corner-sharing SeLi2In2 tetrahedra.