Materials Data on Li5Cr4O8 by Materials Project

Abstract

Li5Cr4O8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–1.92 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 2.06–2.22 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 2.05–2.44 Å. In the fourth 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 2.08–2.60 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.91 Å) Li–O bond length. There are four inequivalent Cr+2.75+ sites. In the first Cr+2.75+ site, Cr+2.75+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.03–2.10 Å. In the second Cr+2.75+ site, Cr+2.75+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.10–2.38 Å. In the third Cr+2.75+ site, Cr+2.75+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.12 Å. In the fourth Cr+2.75+ site, Cr+2.75+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.10 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Cr+2.75+ atoms. In the second O2- site, O2- is bonded to three Li1+ and three Cr+2.75+ atoms to form a mixture of distorted edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–83°. In the third O2- site, O2- is bonded to three Li1+ and three Cr+2.75+ atoms to form a mixture of edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedral tilt angles are 7°. In the fourth O2- site, O2- is bonded to three Li1+ and three Cr+2.75+ atoms to form a mixture of distorted edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 1–83°. In the fifth O2- site, O2- is bonded to three Li1+ and three Cr+2.75+ atoms to form a mixture of edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Cr+2.75+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and three Cr+2.75+ atoms. In the eighth O2- site, O2- is bonded to three Li1+ and three Cr+2.75+ atoms to form a mixture of distorted edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–83°.