Materials Data on LiCr3O8 by Materials Project

Abstract

LiCr3O8 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two LiCr3O8 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (1.97 Å) and two longer (2.05 Å) Li–O bond lengths. There are three inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.02 Å. In the second Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–48°. There are a spread of Cr–O bond distances ranging from 1.64–1.69 Å. In the third Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Cr–O bond distances ranging from 1.60–1.72 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Cr5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Cr5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom.