Materials Data on Zr2TiSnO8 by Materials Project

Abstract

Zr2TiSnO8 is Hydrophilite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are four shorter (2.08 Å) and two longer (2.20 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Zr–O bond distances ranging from 2.03–2.35 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ti–O bond distances ranging from 1.88–2.14 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are two shorter (2.06 Å) and four longer (2.13 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Zr4+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one Ti4+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Zr4+, one Ti4+, and one Sn4+ atom.