Materials Data on Li2B2Se5 by Materials Project

Abstract

Li2B2Se5 is Chalcostibite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to five Se+0.40- atoms to form distorted LiSe5 square pyramids that share a cornercorner with one LiSe5 square pyramid, corners with eight equivalent BSe4 tetrahedra, and edges with two equivalent LiSe5 square pyramids. There are a spread of Li–Se bond distances ranging from 2.59–2.85 Å. B is bonded to four Se+0.40- atoms to form BSe4 tetrahedra that share corners with eight equivalent LiSe5 square pyramids and corners with three equivalent BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.07–2.09 Å. There are three inequivalent Se+0.40- sites. In the first Se+0.40- site, Se+0.40- is bonded to two equivalent Li1+ and two equivalent B atoms to form corner-sharing SeLi2B2 tetrahedra. In the second Se+0.40- site, Se+0.40- is bonded to two equivalent Li1+ and two equivalent B atoms to form a mixture of distorted corner and edge-sharing SeLi2B2 tetrahedra. In the third Se+0.40- site, Se+0.40- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one B atom.