Materials Data on Li3CrO3 by Materials Project

Abstract

Li3CrO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–60°. There are a spread of Li–O bond distances ranging from 1.88–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–60°. There are a spread of Li–O bond distances ranging from 1.88–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–60°. There are a spread of Li–O bond distances ranging from 1.88–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–60°. There are a spread of Li–O bond distances ranging from 1.88–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–60°. There are a spread of Li–O bond distances ranging from 1.88–2.07 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–60°. There are a spread of Li–O bond distances ranging from 1.88–2.07 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent CrO6 octahedra, and edges with six LiO4 tetrahedra. There are five shorter (2.05 Å) and one longer (2.06 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent CrO6 octahedra, and edges with six LiO4 tetrahedra. All Cr–O bond lengths are 2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr3+ atoms.