DOI: 10.17188/1300148
title: Materials Data on Li2Cr2O7 by Materials Project

description: Li2Cr2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra and corners with four CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.19 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.16 Å. In the third 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 2.01–2.47 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with five CrO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.05–2.38 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 a cornercorner with one CrO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 1.63–1.78 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Cr–O bond distances ranging from 1.62–1.78 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with three equivalent LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 1.62–1.80 Å. In the fourth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra and corners with two equivalent LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.61–1.82 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Cr6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cr6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cr6+ atom.