Materials Data on Cs6Cr2O7 by Materials Project

Abstract

Cs6Cr2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.65 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.59 Å. Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.79–1.88 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four Cs1+ and two equivalent Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Cr4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Cr4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to six Cs1+ and one Cr4+ atom.