Materials Data on Li2CrO3 by Materials Project
Li2CrO3 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Li–O bond distances ranging from 2.03–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Li–O bond distances ranging from 2.02–2.17 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, corners with six CrO6 octahedra, edges with three LiO6 octahedra, edges with three CrO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Li–O bond distances ranging from 2.10–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, corners with six CrO6 octahedra, edges with three LiO6 octahedra, edges with three CrO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Li–O bond distances ranging from 2.09–2.18 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, corners with six CrO6 octahedra, edges with three LiO6 octahedra, edges with three CrO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Li–O bond distances ranging from 2.10–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, corners with six CrO6 octahedra, edges with three LiO6 octahedra, edges with three CrO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Li–O bond distances ranging from 2.03–2.17 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Li–O bond distances ranging from 2.03–2.16 Å. There are four inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Cr–O bond distances ranging from 1.91–1.99 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of Cr–O bond distances ranging from 1.91–1.99 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Cr–O bond distances ranging from 1.91–1.99 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Cr–O bond distances ranging from 1.91–1.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of distorted edge and corner-sharing OLi4Cr2 pentagonal pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr4+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr4+ atoms. In the sixth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of distorted edge and corner-sharing OLi4Cr2 pentagonal pyramids. In the seventh O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of distorted edge and corner-sharing OLi4Cr2 pentagonal pyramids. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr4+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr4+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr4+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr4+ atoms. In the twelfth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of distorted edge and corner-sharing OLi4Cr2 pentagonal pyramids.