Materials Data on Ba2SnSe4O5 by Materials Project

Abstract

Ba2SnSe4O5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ba2SnSe4O5 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.91 Å. Sn2+ is bonded in a single-bond geometry to one O2- atom. The Sn–O bond length is 2.09 Å. There are three inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a single-bond geometry to one O2- atom. The Se–O bond length is 1.77 Å. In the second Se1+ site, Se1+ is bonded in a single-bond geometry to one O2- atom. The Se–O bond length is 1.79 Å. In the third Se1+ site, Se1+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.76 Å) and one longer (1.91 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Se1+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+, one Sn2+, and one Se1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Se1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Se1+ atom.