DOI: 10.17188/1307403
title: Materials Data on Li2Cr4O13 by Materials Project

description: Li2Cr4O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.50 Å. In the second 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 1.98–2.76 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted edge-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.62 Å. There are six inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.61–2.01 Å. In the second Cr6+ site, Cr6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.61–2.11 Å. In the third Cr6+ site, Cr6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.60–2.02 Å. In the fourth Cr6+ site, Cr6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.59–2.10 Å. In the fifth Cr6+ site, Cr6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.61–1.99 Å. In the sixth Cr6+ site, Cr6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.60–2.13 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Cr6+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Cr6+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Cr6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Cr6+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Cr6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr6+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr6+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one Cr6+ atom.