Materials Data on LiGa(SeO3)2 by Materials Project

Abstract

LiGa(SeO3)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.03 Å) Li–O bond lengths. Ga3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.99–2.03 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ga3+, and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Ga3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom.