Materials Data on ZnSn3O7 by Materials Project

Abstract

ZnSn3O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.55 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.06–2.18 Å. In the second Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 1.95–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded to one Zn2+ and three Sn4+ atoms to form a mixture of edge and corner-sharing OZnSn3 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Zn2+ and three Sn4+ atoms.