Materials Data on ZrTiZn4O8 by Materials Project

ZrTiZn4O8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent ZnO6 octahedra. There are two shorter (2.11 Å) and four longer (2.13 Å) Zr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent ZrO6 octahedra, and edges with four equivalent ZnO6 octahedra. There is two shorter (1.98 Å) and four longer (2.01 Å) Ti–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent TiO6 octahedra, and corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are one shorter (1.99 Å) and three longer (2.03 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent ZrO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Zr4+ and three Zn2+ atoms to form distorted corner-sharing OZrZn3 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Zr4+, one Ti4+, and two Zn2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three Zn2+ atoms.