Materials Data on ZnSnO2 by Materials Project

Abstract

ZnSnO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.04 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.06 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.13–2.23 Å. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and two equivalent Sn2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zn2+ and two equivalent Sn2+ atoms. In the third O2- site, O2- is bonded to three Zn2+ and one Sn2+ atom to form corner-sharing OZn3Sn tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Zn2+ and two equivalent Sn2+ atoms.