Materials Data on Ti2ZnSnO6 by Materials Project
Ti2ZnSnO6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–38°. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent O2- atoms to form distorted ZnO4 tetrahedra that share corners with eight equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 71°. All Zn–O bond lengths are 2.07 Å. In the second Zn2+ site, Zn2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Zn–O bond lengths are 2.09 Å. Sn2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sn–O bond distances ranging from 2.38–2.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+, one Zn2+, and two equivalent Sn2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Sn2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+, one Zn2+, and one Sn2+ atom.