Materials Data on Li2Cr4O13 by Materials Project

Abstract

Li2Cr4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra and an edgeedge with one LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra and an edgeedge with one LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.15–2.23 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 corners with two equivalent LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–45°. There are a spread of Cr–O bond distances ranging from 1.60–1.77 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO6 octahedra and a cornercorner with one CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are a spread of Cr–O bond distances ranging from 1.62–1.83 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO6 octahedra and a cornercorner with one CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–54°. There are a spread of Cr–O bond distances ranging from 1.62–1.83 Å. In the fourth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–33°. There are a spread of Cr–O bond distances ranging from 1.60–1.77 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Li1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Cr6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cr6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cr6+ atom.