Materials Data on BaCu2SnSe4 by Materials Project

Abstract

BaCu2SnSe4 crystallizes in the orthorhombic Ama2 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 3.37–3.45 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with four equivalent SnSe4 tetrahedra, and an edgeedge with one CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.45–2.50 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with eight equivalent CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.59–2.61 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Cu1+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Cu1+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Cu1+, and one Sn4+ atom.