Materials Data on Ti2ZnSn2O7 by Materials Project

Abstract

Ti2ZnSn2O7 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Ti2ZnSn2O7 sheets oriented in the (0, 1, 0) direction. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.80–1.85 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra. There is two shorter (1.98 Å) and two longer (2.01 Å) Zn–O bond length. Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one Sn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+, one Zn2+, and one Sn2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Zn2+, and one Sn2+ atom.