Materials Data on Li2Cr2O7 by Materials Project

Abstract

Li2Cr2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.72 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.71 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.79 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.77 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Cr6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom.