Materials Data on TiZnSnO4 by Materials Project

Abstract

TiZnSnO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three ZnO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.78–1.89 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.82–1.85 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with four TiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.02 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with four TiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.91–2.00 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 2.10–2.27 Å. In the second 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 2.25–2.30 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Zn2+, and one Sn2+ atom. In the second O2- site, O2- is bonded in a 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 trigonal planar geometry to one Ti4+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent Sn2+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+, one Zn2+, and one Sn2+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Zn2+ atom.