Materials Data on LiCr3O9 by Materials Project

Abstract

LiCr3O9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.12–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.11–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.14–2.25 Å. There are nine inequivalent Cr+5.67+ sites. In the first Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Cr–O bond distances ranging from 1.62–1.87 Å. In the second Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Cr–O bond distances ranging from 1.62–1.87 Å. In the third Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of Cr–O bond distances ranging from 1.62–1.87 Å. In the fourth Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Cr–O bond distances ranging from 1.61–1.76 Å. In the fifth Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Cr–O bond distances ranging from 1.61–1.76 Å. In the sixth Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–33°. There are a spread of Cr–O bond distances ranging from 1.61–1.76 Å. In the seventh Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Cr–O bond distances ranging from 1.61–1.77 Å. In the eighth Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–40°. There are a spread of Cr–O bond distances ranging from 1.61–1.76 Å. In the ninth Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–38°. There are a spread of Cr–O bond distances ranging from 1.61–1.77 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.67+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.67+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.67+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.67+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.67+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.67+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.67+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom.