Materials Data on Ba4Sn3O10 by Materials Project

Abstract

Ba4Sn3O10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.32 Å. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.22 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form face-sharing SnO6 octahedra. There are two shorter (2.10 Å) and four longer (2.11 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form a mixture of distorted face and corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sn–O bond distances ranging from 1.99–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing OBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Sn4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and one Sn4+ atom.