Materials Data on Li2Cr2O7 by Materials Project

Abstract

Li2Cr2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with five CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.10–2.33 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.15 Å. In the third 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 2.07–2.68 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.27 Å. There are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.61–1.87 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.63–1.80 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.63–1.71 Å. In the fourth 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 1.61–1.74 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Cr6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Cr6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cr6+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Cr6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Cr6+ atom.