Materials Data on Ba4LiGa5Se12 by Materials Project

Abstract

Ba4LiGa5Se12 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Se2- atoms to form distorted LiSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and edges with two equivalent GaSe4 tetrahedra. All Li–Se bond lengths are 2.55 Å. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.36–3.83 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share a cornercorner with one LiSe4 tetrahedra and corners with three GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.38–2.47 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and edges with two equivalent LiSe4 tetrahedra. All Ga–Se bond lengths are 2.44 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ba2+, and two Ga3+ atoms. In the second Se2- site, Se2- is bonded to four equivalent Ba2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeBa4Ga trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms.