Materials Data on Ti2ZnO4 by Materials Project

ZnTi2O4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five ZnO6 pentagonal pyramids, edges with six TiO6 octahedra, an edgeedge with one ZnO6 pentagonal pyramid, and a faceface with one ZnO6 pentagonal pyramid. There are a spread of Ti–O bond distances ranging from 2.00–2.10 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent ZnO6 pentagonal pyramids, edges with six TiO6 octahedra, and edges with two equivalent ZnO6 pentagonal pyramids. There are four shorter (2.03 Å) and two longer (2.10 Å) Ti–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with six equivalent TiO6 octahedra, edges with six TiO6 octahedra, and edges with two equivalent ZnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 6–11°. There are two shorter (2.05 Å) and four longer (2.24 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with twelve TiO6 octahedra, edges with two equivalent ZnO6 pentagonal pyramids, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are two shorter (2.12 Å) and four longer (2.28 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the third O2- site, O2- is bonded to three Ti3+ and two Zn2+ atoms to form a mixture of distorted corner and edge-sharing OTi3Zn2 trigonal bipyramids.