Materials Data on Ba4Ga4SnSe12 by Materials Project
Ba4Ga4SnSe12 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.36–3.74 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share a cornercorner with one SnSe4 tetrahedra and corners with two equivalent GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.39–2.46 Å. Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra. All Sn–Se bond lengths are 2.58 Å. There are three inequivalent Se2- sites. In the first 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 second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ga3+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms.