Materials Data on Zn2Cr3O8 by Materials Project
Cr3Zn2O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There is four shorter (1.93 Å) and two longer (1.99 Å) Cr–O bond length. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.89–2.01 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.33 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr4+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cr4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Cr4+ and two equivalent Zn2+ atoms.