Materials Data on Li4VCr3O8 by Materials Project

Li4VCr3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Cr3+ and six O2- atoms. Both Li–Cr bond lengths are 2.27 Å. There are a spread of Li–O bond distances ranging from 2.10–2.54 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Cr3+ and four O2- atoms. There are one shorter (2.25 Å) and one longer (2.26 Å) Li–Cr bond lengths. There are a spread of Li–O bond distances ranging from 2.09–2.24 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Cr3+ and six O2- atoms. Both Li–Cr bond lengths are 2.26 Å. There are a spread of Li–O bond distances ranging from 2.10–2.57 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to two equivalent V3+ and four O2- atoms. Both Li–V bond lengths are 2.27 Å. There are two shorter (2.10 Å) and two longer (2.22 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one V3+, one Cr3+, and six O2- atoms. The Li–V bond length is 2.27 Å. The Li–Cr bond length is 2.25 Å. There are a spread of Li–O bond distances ranging from 2.10–2.56 Å. V3+ is bonded to two Li1+ and six O2- atoms to form a mixture of distorted corner and edge-sharing VLi2O6 hexagonal bipyramids. There are a spread of V–O bond distances ranging from 2.05–2.46 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are four shorter (2.06 Å) and two longer (2.44 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.04–2.45 Å. In the third Cr3+ site, Cr3+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are four shorter (2.06 Å) and two longer (2.44 Å) Cr–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and three Cr3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+, one V3+, and two Cr3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, two equivalent V3+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V3+, and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+, one V3+, and two Cr3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+, one V3+, and two equivalent Cr3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and three Cr3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and three Cr3+ atoms.