Materials Data on LiGaBr4 by Materials Project

Abstract

LiGaBr4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, corners with two equivalent GaBr4 tetrahedra, an edgeedge with one LiBr6 octahedra, and edges with two equivalent GaBr4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Li–Br bond distances ranging from 2.66–3.02 Å. Ga3+ is bonded to four Br1- atoms to form GaBr4 tetrahedra that share corners with two equivalent LiBr6 octahedra and edges with two equivalent LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Ga–Br bond distances ranging from 2.35–2.40 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to one Li1+ and one Ga3+ atom. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ga3+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Ga3+ atom. In the fourth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Li1+ and one Ga3+ atom.